Na3CoBSO7 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(4), one O(6), and two equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(3), one O(5), and two equivalent O(2) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(3), one O(5), one O(7), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(2), one O(4), one O(6), and one O(8) atom. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(2), one O(4), one O(6), and one O(8) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(13), one O(14), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(2)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(11), one O(12), one O(3), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(2)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(10), one O(11), one O(12), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the second S site, S(2) is bonded to one O(13), one O(14), one O(8), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-50°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(3), one Na(4), two equivalent Na(1), and one B(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(5), one Na(6), two equivalent Na(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal bipyramidal geometry to one Na(2), one Na(3), one Na(4), one Co(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), one Na(5), one Na(6), one Co(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Co(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(5), one Na(6), one Co(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Co(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Co(2), and one S(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Co(2), and one S(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Co(1), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Co(2), and one S(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Co(2), and one S(1) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Co(1), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one Na(6), one Co(1), and one S(2) atom.
Na3CoBSO7 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(4), one O(6), and two equivalent O(1) atoms. The Na(1)-O(11) bond length is 2.66 Å. The Na(1)-O(12) bond length is 2.66 Å. The Na(1)-O(4) bond length is 2.33 Å. The Na(1)-O(6) bond length is 2.54 Å. There is one shorter (2.43 Å) and one longer (2.87 Å) Na(1)-O(1) bond length. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(3), one O(5), and two equivalent O(2) atoms. The Na(2)-O(13) bond length is 2.65 Å. The Na(2)-O(14) bond length is 2.65 Å. The Na(2)-O(3) bond length is 2.34 Å. The Na(2)-O(5) bond length is 2.55 Å. There is one shorter (2.43 Å) and one longer (2.86 Å) Na(2)-O(2) bond length. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom. The Na(3)-O(1) bond length is 2.26 Å. The Na(3)-O(11) bond length is 2.61 Å. The Na(3)-O(3) bond length is 2.40 Å. The Na(3)-O(5) bond length is 2.31 Å. The Na(3)-O(7) bond length is 2.82 Å. The Na(3)-O(9) bond length is 2.50 Å. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(3), one O(5), one O(7), and one O(9) atom. The Na(4)-O(1) bond length is 2.26 Å. The Na(4)-O(12) bond length is 2.60 Å. The Na(4)-O(3) bond length is 2.41 Å. The Na(4)-O(5) bond length is 2.31 Å. The Na(4)-O(7) bond length is 2.83 Å. The Na(4)-O(9) bond length is 2.50 Å. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(2), one O(4), one O(6), and one O(8) atom. The Na(5)-O(10) bond length is 2.49 Å. The Na(5)-O(13) bond length is 2.59 Å. The Na(5)-O(2) bond length is 2.26 Å. The Na(5)-O(4) bond length is 2.38 Å. The Na(5)-O(6) bond length is 2.33 Å. The Na(5)-O(8) bond length is 2.82 Å. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(2), one O(4), one O(6), and one O(8) atom. The Na(6)-O(10) bond length is 2.50 Å. The Na(6)-O(14) bond length is 2.61 Å. The Na(6)-O(2) bond length is 2.26 Å. The Na(6)-O(4) bond length is 2.43 Å. The Na(6)-O(6) bond length is 2.30 Å. The Na(6)-O(8) bond length is 2.80 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(13), one O(14), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(2)O4 tetrahedra. The Co(1)-O(10) bond length is 2.22 Å. The Co(1)-O(13) bond length is 2.21 Å. The Co(1)-O(14) bond length is 2.26 Å. The Co(1)-O(4) bond length is 2.05 Å. The Co(1)-O(6) bond length is 2.02 Å. The Co(1)-O(7) bond length is 2.14 Å. In the second Co site, Co(2) is bonded to one O(11), one O(12), one O(3), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(2)O4 tetrahedra. The Co(2)-O(11) bond length is 2.23 Å. The Co(2)-O(12) bond length is 2.23 Å. The Co(2)-O(3) bond length is 2.05 Å. The Co(2)-O(5) bond length is 2.02 Å. The Co(2)-O(8) bond length is 2.15 Å. The Co(2)-O(9) bond length is 2.23 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. The B(1)-O(2) bond length is 1.36 Å. The B(1)-O(3) bond length is 1.40 Å. The B(1)-O(5) bond length is 1.41 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. The B(2)-O(1) bond length is 1.36 Å. The B(2)-O(4) bond length is 1.40 Å. The B(2)-O(6) bond length is 1.41 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(10), one O(11), one O(12), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-50°. The S(1)-O(10) bond length is 1.49 Å. The S(1)-O(11) bond length is 1.49 Å. The S(1)-O(12) bond length is 1.49 Å. The S(1)-O(7) bond length is 1.50 Å. In the second S site, S(2) is bonded to one O(13), one O(14), one O(8), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-50°. The S(2)-O(13) bond length is 1.49 Å. The S(2)-O(14) bond length is 1.49 Å. The S(2)-O(8) bond length is 1.50 Å. The S(2)-O(9) bond length is 1.49 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(3), one Na(4), two equivalent Na(1), and one B(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(5), one Na(6), two equivalent Na(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal bipyramidal geometry to one Na(2), one Na(3), one Na(4), one Co(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal bipyramidal geometry to one Na(1), one Na(5), one Na(6), one Co(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Co(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(5), one Na(6), one Co(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Co(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Co(2), and one S(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(3), one Na(4), one Co(2), and one S(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Co(1), and one S(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Co(2), and one S(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Co(2), and one S(1) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Co(1), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one Na(6), one Co(1), and one S(2) atom.