LiNaCO3 crystallizes in the triclinic P1 space group. There are nine inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(19), one O(9), two equivalent O(13), and two equivalent O(15) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(17), and two equivalent O(25) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(16), and two equivalent O(24) atoms. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(1), and two equivalent O(12) atoms. In the fifth Na site, Na(5) is bonded in a 5-coordinate geometry to one O(23), two equivalent O(14), and two equivalent O(21) atoms. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one O(9), two equivalent O(11), and two equivalent O(20) atoms. In the seventh Na site, Na(7) is bonded in a 6-coordinate geometry to one O(7), one O(8), two equivalent O(27), and two equivalent O(6) atoms. In the eighth Na site, Na(8) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(10), and two equivalent O(18) atoms. In the ninth Na site, Na(9) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(22), and two equivalent O(26) atoms. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(13), and two equivalent O(9) atoms to form corner-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded to one O(14), one O(27), and two equivalent O(19) atoms to form corner-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to one O(16), one O(20), and two equivalent O(23) atoms to form corner-sharing LiO4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(15), one O(26), and two equivalent O(5) atoms to form corner-sharing LiO4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(25), and two equivalent O(2) atoms to form corner-sharing LiO4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(18), one O(22), and two equivalent O(3) atoms to form corner-sharing LiO4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(17), one O(21), and two equivalent O(4) atoms to form corner-sharing LiO4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(12), one O(24), and two equivalent O(8) atoms to form corner-sharing LiO4 tetrahedra. In the ninth Li site, Li(9) is bonded to one O(10), one O(6), and two equivalent O(7) atoms to form corner-sharing LiO4 tetrahedra. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(13), one O(18), and one O(26) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(25) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(20), and one O(24) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(12), one O(15), and one O(27) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(3), one O(7), and one O(8) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(14), one O(17), and one O(6) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one O(19), one O(23), and one O(9) atom. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one O(16), one O(21), and one O(22) atom. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(4), one Li(5), and one C(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), two equivalent Li(5), and one C(3) atom. In the third O site, O(3) is bonded to one Na(3), two equivalent Li(6), and one C(6) atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent O(3)NaLi2C tetrahedra and corners with two equivalent O(18)Na2LiC trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(9), two equivalent Li(7), and one C(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(4), two equivalent Li(4), and one C(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(7), one Li(9), and one C(7) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(7), one Na(8), two equivalent Li(9), and one C(6) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(7), two equivalent Li(8), and one C(6) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(6), two equivalent Li(1), and one C(8) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(8), one Li(9), and one C(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to two equivalent Na(6), one Li(1), and one C(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(4), one Li(8), and one C(5) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Li(1), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to two equivalent Na(5), one Li(2), and one C(7) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Li(4), and one C(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(3), one Li(3), and one C(9) atom. In the seventeenth O site, O(17) is bonded to two equivalent Na(2), one Li(7), and one C(7) atom to form distorted corner-sharing ONa2LiC trigonal pyramids. In the eighteenth O site, O(18) is bonded to two equivalent Na(8), one Li(6), and one C(1) atom to form distorted ONa2LiC trigonal pyramids that share corners with two equivalent O(3)NaLi2C tetrahedra and corners with two equivalent O(18)Na2LiC trigonal pyramids. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Li(2), and one C(8) atom. In the twentieth O site, O(20) is bonded to two equivalent Na(6), one Li(3), and one C(4) atom to form distorted ONa2LiC trigonal pyramids that share corners with two equivalent O(23)NaLi2C tetrahedra and corners with two equivalent O(20)Na2LiC trigonal pyramids. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(5), one Li(7), and one C(9) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(9), one Li(6), and one C(9) atom. In the twenty-third O site, O(23) is bonded to one Na(5), two equivalent Li(3), and one C(8) atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent O(23)NaLi2C tetrahedra and corners with two equivalent O(20)Na2LiC trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Li(8), and one C(4) atom. In the twenty-fifth O site, O(25) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one Li(5), and one C(2) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to two equivalent Na(9), one Li(4), and one C(1) atom. In the twenty-seventh O site, O(27) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(7), one Li(2), and one C(5) atom.
LiNaCO3 crystallizes in the triclinic P1 space group. There are nine inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(19), one O(9), two equivalent O(13), and two equivalent O(15) atoms. The Na(1)-O(19) bond length is 2.48 Å. The Na(1)-O(9) bond length is 2.75 Å. There is one shorter (2.40 Å) and one longer (2.53 Å) Na(1)-O(13) bond length. There is one shorter (2.36 Å) and one longer (2.40 Å) Na(1)-O(15) bond length. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(17), and two equivalent O(25) atoms. The Na(2)-O(2) bond length is 2.52 Å. The Na(2)-O(6) bond length is 2.82 Å. Both Na(2)-O(17) bond lengths are 2.38 Å. There is one shorter (2.35 Å) and one longer (2.39 Å) Na(2)-O(25) bond length. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(16), and two equivalent O(24) atoms. The Na(3)-O(3) bond length is 2.39 Å. There is one shorter (2.37 Å) and one longer (2.38 Å) Na(3)-O(16) bond length. There is one shorter (2.38 Å) and one longer (2.43 Å) Na(3)-O(24) bond length. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(1), and two equivalent O(12) atoms. The Na(4)-O(2) bond length is 2.75 Å. The Na(4)-O(5) bond length is 2.48 Å. There is one shorter (2.41 Å) and one longer (2.53 Å) Na(4)-O(1) bond length. There is one shorter (2.37 Å) and one longer (2.40 Å) Na(4)-O(12) bond length. In the fifth Na site, Na(5) is bonded in a 5-coordinate geometry to one O(23), two equivalent O(14), and two equivalent O(21) atoms. The Na(5)-O(23) bond length is 2.39 Å. There is one shorter (2.37 Å) and one longer (2.45 Å) Na(5)-O(14) bond length. There is one shorter (2.37 Å) and one longer (2.38 Å) Na(5)-O(21) bond length. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one O(9), two equivalent O(11), and two equivalent O(20) atoms. The Na(6)-O(9) bond length is 2.50 Å. There is one shorter (2.35 Å) and one longer (2.38 Å) Na(6)-O(11) bond length. There is one shorter (2.37 Å) and one longer (2.39 Å) Na(6)-O(20) bond length. In the seventh Na site, Na(7) is bonded in a 6-coordinate geometry to one O(7), one O(8), two equivalent O(27), and two equivalent O(6) atoms. The Na(7)-O(7) bond length is 2.76 Å. The Na(7)-O(8) bond length is 2.48 Å. There is one shorter (2.36 Å) and one longer (2.40 Å) Na(7)-O(27) bond length. There is one shorter (2.40 Å) and one longer (2.56 Å) Na(7)-O(6) bond length. In the eighth Na site, Na(8) is bonded in a 5-coordinate geometry to one O(7), two equivalent O(10), and two equivalent O(18) atoms. The Na(8)-O(7) bond length is 2.51 Å. There is one shorter (2.36 Å) and one longer (2.41 Å) Na(8)-O(10) bond length. There is one shorter (2.37 Å) and one longer (2.39 Å) Na(8)-O(18) bond length. In the ninth Na site, Na(9) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(22), and two equivalent O(26) atoms. The Na(9)-O(4) bond length is 2.39 Å. There is one shorter (2.37 Å) and one longer (2.38 Å) Na(9)-O(22) bond length. There is one shorter (2.37 Å) and one longer (2.44 Å) Na(9)-O(26) bond length. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(13), and two equivalent O(9) atoms to form corner-sharing LiO4 tetrahedra. The Li(1)-O(11) bond length is 1.91 Å. The Li(1)-O(13) bond length is 1.90 Å. Both Li(1)-O(9) bond lengths are 2.03 Å. In the second Li site, Li(2) is bonded to one O(14), one O(27), and two equivalent O(19) atoms to form corner-sharing LiO4 tetrahedra. The Li(2)-O(14) bond length is 1.94 Å. The Li(2)-O(27) bond length is 1.96 Å. There is one shorter (2.03 Å) and one longer (2.06 Å) Li(2)-O(19) bond length. In the third Li site, Li(3) is bonded to one O(16), one O(20), and two equivalent O(23) atoms to form corner-sharing LiO4 tetrahedra. The Li(3)-O(16) bond length is 1.95 Å. The Li(3)-O(20) bond length is 1.96 Å. There is one shorter (2.06 Å) and one longer (2.07 Å) Li(3)-O(23) bond length. In the fourth Li site, Li(4) is bonded to one O(15), one O(26), and two equivalent O(5) atoms to form corner-sharing LiO4 tetrahedra. The Li(4)-O(15) bond length is 1.97 Å. The Li(4)-O(26) bond length is 1.95 Å. There is one shorter (2.04 Å) and one longer (2.06 Å) Li(4)-O(5) bond length. In the fifth Li site, Li(5) is bonded to one O(1), one O(25), and two equivalent O(2) atoms to form corner-sharing LiO4 tetrahedra. The Li(5)-O(1) bond length is 1.91 Å. The Li(5)-O(25) bond length is 1.91 Å. Both Li(5)-O(2) bond lengths are 2.03 Å. In the sixth Li site, Li(6) is bonded to one O(18), one O(22), and two equivalent O(3) atoms to form corner-sharing LiO4 tetrahedra. The Li(6)-O(18) bond length is 1.96 Å. The Li(6)-O(22) bond length is 1.95 Å. Both Li(6)-O(3) bond lengths are 2.07 Å. In the seventh Li site, Li(7) is bonded to one O(17), one O(21), and two equivalent O(4) atoms to form corner-sharing LiO4 tetrahedra. The Li(7)-O(17) bond length is 1.96 Å. The Li(7)-O(21) bond length is 1.95 Å. There is one shorter (2.06 Å) and one longer (2.07 Å) Li(7)-O(4) bond length. In the eighth Li site, Li(8) is bonded to one O(12), one O(24), and two equivalent O(8) atoms to form corner-sharing LiO4 tetrahedra. The Li(8)-O(12) bond length is 1.96 Å. The Li(8)-O(24) bond length is 1.95 Å. There is one shorter (2.05 Å) and one longer (2.06 Å) Li(8)-O(8) bond length. In the ninth Li site, Li(9) is bonded to one O(10), one O(6), and two equivalent O(7) atoms to form corner-sharing LiO4 tetrahedra. The Li(9)-O(10) bond length is 1.91 Å. The Li(9)-O(6) bond length is 1.91 Å. Both Li(9)-O(7) bond lengths are 2.03 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(13), one O(18), and one O(26) atom. The C(1)-O(13) bond length is 1.30 Å. The C(1)-O(18) bond length is 1.30 Å. The C(1)-O(26) bond length is 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(25) atom. The C(2)-O(10) bond length is 1.30 Å. The C(2)-O(11) bond length is 1.30 Å. The C(2)-O(25) bond length is 1.30 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. The C(3)-O(2) bond length is 1.30 Å. The C(3)-O(4) bond length is 1.30 Å. The C(3)-O(5) bond length is 1.30 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(20), and one O(24) atom. The C(4)-O(1) bond length is 1.30 Å. The C(4)-O(20) bond length is 1.30 Å. The C(4)-O(24) bond length is 1.30 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(12), one O(15), and one O(27) atom. The C(5)-O(12) bond length is 1.30 Å. The C(5)-O(15) bond length is 1.30 Å. The C(5)-O(27) bond length is 1.30 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(3), one O(7), and one O(8) atom. The C(6)-O(3) bond length is 1.30 Å. The C(6)-O(7) bond length is 1.30 Å. The C(6)-O(8) bond length is 1.30 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(14), one O(17), and one O(6) atom. The C(7)-O(14) bond length is 1.30 Å. The C(7)-O(17) bond length is 1.30 Å. The C(7)-O(6) bond length is 1.30 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one O(19), one O(23), and one O(9) atom. The C(8)-O(19) bond length is 1.30 Å. The C(8)-O(23) bond length is 1.30 Å. The C(8)-O(9) bond length is 1.30 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one O(16), one O(21), and one O(22) atom. The C(9)-O(16) bond length is 1.30 Å. The C(9)-O(21) bond length is 1.30 Å. The C(9)-O(22) bond length is 1.30 Å. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(4), one Li(5), and one C(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), two equivalent Li(5), and one C(3) atom. In the third O site, O(3) is bonded to one Na(3), two equivalent Li(6), and one C(6) atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent O(3)NaLi2C tetrahedra and corners with two equivalent O(18)Na2LiC trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(9), two equivalent Li(7), and one C(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(4), two equivalent Li(4), and one C(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(7), one Li(9), and one C(7) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(7), one Na(8), two equivalent Li(9), and one C(6) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(7), two equivalent Li(8), and one C(6) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(6), two equivalent Li(1), and one C(8) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(8), one Li(9), and one C(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to two equivalent Na(6), one Li(1), and one C(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(4), one Li(8), and one C(5) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Li(1), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to two equivalent Na(5), one Li(2), and one C(7) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Li(4), and one C(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(3), one Li(3), and one C(9) atom. In the seventeenth O site, O(17) is bonded to two equivalent Na(2), one Li(7), and one C(7) atom to form distorted corner-sharing ONa2LiC trigonal pyramids. In the eighteenth O site, O(18) is bonded to two equivalent Na(8), one Li(6), and one C(1) atom to form distorted ONa2LiC trigonal pyramids that share corners with two equivalent O(3)NaLi2C tetrahedra and corners with two equivalent O(18)Na2LiC trigonal pyramids. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Li(2), and one C(8) atom. In the twentieth O site, O(20) is bonded to two equivalent Na(6), one Li(3), and one C(4) atom to form distorted ONa2LiC trigonal pyramids that share corners with two equivalent O(23)NaLi2C tetrahedra and corners with two equivalent O(20)Na2LiC trigonal pyramids. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(5), one Li(7), and one C(9) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(9), one Li(6), and one C(9) atom. In the twenty-third O site, O(23) is bonded to one Na(5), two equivalent Li(3), and one C(8) atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent O(23)NaLi2C tetrahedra and corners with two equivalent O(20)Na2LiC trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to two equivalent Na(3), one Li(8), and one C(4) atom. In the twenty-fifth O site, O(25) is bonded in a rectangular see-saw-like geometry to two equivalent Na(2), one Li(5), and one C(2) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to two equivalent Na(9), one Li(4), and one C(1) atom. In the twenty-seventh O site, O(27) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(7), one Li(2), and one C(5) atom.