Na2FeCSO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(17), one O(21), one O(5), and one O(9) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(18), one O(2), one O(22), and one O(6) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(17), one O(23), one O(5), and one O(9) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(18), one O(2), one O(24), and one O(6) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(19), one O(25), one O(3), and one O(7) atom. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(20), one O(26), one O(4), and one O(8) atom. In the seventh Na site, Na(7) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(19), one O(27), one O(3), and one O(7) atom. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(20), one O(28), one O(4), and one O(8) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(14), one O(20), one O(22), one O(24), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent S(2)O4 tetrahedra and corners with two equivalent S(4)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(15), one O(17), one O(25), one O(27), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(3)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(13), one O(19), one O(21), one O(23), one O(5), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(3)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(16), one O(18), one O(26), one O(28), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent S(2)O4 tetrahedra and corners with two equivalent S(4)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(9) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(7) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(8) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(15), one O(17), one O(21), and one O(23) atom to form SO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the second S site, S(2) is bonded to one O(16), one O(18), one O(22), and one O(24) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the third S site, S(3) is bonded to one O(13), one O(19), one O(25), and one O(27) atom to form SO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the fourth S site, S(4) is bonded to one O(14), one O(20), one O(26), and one O(28) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(3), and one C(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(2), one Na(4), and one C(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(5), one Na(7), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(6), one Na(8), and one C(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(3), one Fe(3), and one C(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(4), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Na(5), one Na(7), one Fe(2), and one C(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Na(6), one Na(8), one Fe(4), and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Na(1), one Na(3), one Fe(3), and one C(1) atom. In the tenth O site, O(10) is bonded in a distorted tetrahedral geometry to one Na(2), one Na(4), one Fe(1), and one C(2) atom. In the eleventh O site, O(11) is bonded in a distorted tetrahedral geometry to one Na(5), one Na(7), one Fe(2), and one C(3) atom. In the twelfth O site, O(12) is bonded in a distorted tetrahedral geometry to one Na(6), one Na(8), one Fe(4), and one C(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(3), and one S(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Fe(1), and one S(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(5), one Na(7), one Fe(2), and one S(1) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(6), one Na(8), one Fe(4), and one S(2) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Na(1), one Na(3), one Fe(2), and one S(1) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Na(2), one Na(4), one Fe(4), and one S(2) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Na(5), one Na(7), one Fe(3), and one S(3) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Na(6), one Na(8), one Fe(1), and one S(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(1), one Fe(3), and one S(1) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one S(2) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Na(3), one Fe(3), and one S(1) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(4), one Fe(1), and one S(2) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Na(5), one Fe(2), and one S(3) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Na(6), one Fe(4), and one S(4) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Na(7), one Fe(2), and one S(3) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Na(8), one Fe(4), and one S(4) atom.
Na2FeCSO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(17), one O(21), one O(5), and one O(9) atom. The Na(1)-O(1) bond length is 2.26 Å. The Na(1)-O(13) bond length is 2.62 Å. The Na(1)-O(17) bond length is 3.00 Å. The Na(1)-O(21) bond length is 2.54 Å. The Na(1)-O(5) bond length is 2.33 Å. The Na(1)-O(9) bond length is 2.33 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(18), one O(2), one O(22), and one O(6) atom. The Na(2)-O(10) bond length is 2.33 Å. The Na(2)-O(14) bond length is 2.62 Å. The Na(2)-O(18) bond length is 2.98 Å. The Na(2)-O(2) bond length is 2.27 Å. The Na(2)-O(22) bond length is 2.54 Å. The Na(2)-O(6) bond length is 2.33 Å. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(17), one O(23), one O(5), and one O(9) atom. The Na(3)-O(1) bond length is 2.26 Å. The Na(3)-O(13) bond length is 2.62 Å. The Na(3)-O(17) bond length is 2.94 Å. The Na(3)-O(23) bond length is 2.53 Å. The Na(3)-O(5) bond length is 2.33 Å. The Na(3)-O(9) bond length is 2.33 Å. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(18), one O(2), one O(24), and one O(6) atom. The Na(4)-O(10) bond length is 2.34 Å. The Na(4)-O(14) bond length is 2.62 Å. The Na(4)-O(18) bond length is 2.96 Å. The Na(4)-O(2) bond length is 2.27 Å. The Na(4)-O(24) bond length is 2.55 Å. The Na(4)-O(6) bond length is 2.33 Å. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(19), one O(25), one O(3), and one O(7) atom. The Na(5)-O(11) bond length is 2.33 Å. The Na(5)-O(15) bond length is 2.65 Å. The Na(5)-O(19) bond length is 2.98 Å. The Na(5)-O(25) bond length is 2.55 Å. The Na(5)-O(3) bond length is 2.26 Å. The Na(5)-O(7) bond length is 2.32 Å. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(20), one O(26), one O(4), and one O(8) atom. The Na(6)-O(12) bond length is 2.34 Å. The Na(6)-O(16) bond length is 2.62 Å. The Na(6)-O(20) bond length is 2.96 Å. The Na(6)-O(26) bond length is 2.55 Å. The Na(6)-O(4) bond length is 2.26 Å. The Na(6)-O(8) bond length is 2.33 Å. In the seventh Na site, Na(7) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(19), one O(27), one O(3), and one O(7) atom. The Na(7)-O(11) bond length is 2.33 Å. The Na(7)-O(15) bond length is 2.62 Å. The Na(7)-O(19) bond length is 2.98 Å. The Na(7)-O(27) bond length is 2.56 Å. The Na(7)-O(3) bond length is 2.26 Å. The Na(7)-O(7) bond length is 2.33 Å. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(20), one O(28), one O(4), and one O(8) atom. The Na(8)-O(12) bond length is 2.33 Å. The Na(8)-O(16) bond length is 2.62 Å. The Na(8)-O(20) bond length is 2.97 Å. The Na(8)-O(28) bond length is 2.54 Å. The Na(8)-O(4) bond length is 2.26 Å. The Na(8)-O(8) bond length is 2.33 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(14), one O(20), one O(22), one O(24), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent S(2)O4 tetrahedra and corners with two equivalent S(4)O4 tetrahedra. The Fe(1)-O(10) bond length is 2.09 Å. The Fe(1)-O(14) bond length is 2.18 Å. The Fe(1)-O(20) bond length is 2.15 Å. The Fe(1)-O(22) bond length is 2.21 Å. The Fe(1)-O(24) bond length is 2.22 Å. The Fe(1)-O(6) bond length is 2.20 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(15), one O(17), one O(25), one O(27), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(3)O4 tetrahedra. The Fe(2)-O(11) bond length is 2.09 Å. The Fe(2)-O(15) bond length is 2.16 Å. The Fe(2)-O(17) bond length is 2.16 Å. The Fe(2)-O(25) bond length is 2.22 Å. The Fe(2)-O(27) bond length is 2.20 Å. The Fe(2)-O(7) bond length is 2.20 Å. In the third Fe site, Fe(3) is bonded to one O(13), one O(19), one O(21), one O(23), one O(5), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra and corners with two equivalent S(3)O4 tetrahedra. The Fe(3)-O(13) bond length is 2.20 Å. The Fe(3)-O(19) bond length is 2.14 Å. The Fe(3)-O(21) bond length is 2.22 Å. The Fe(3)-O(23) bond length is 2.21 Å. The Fe(3)-O(5) bond length is 2.19 Å. The Fe(3)-O(9) bond length is 2.10 Å. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(16), one O(18), one O(26), one O(28), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent S(2)O4 tetrahedra and corners with two equivalent S(4)O4 tetrahedra. The Fe(4)-O(12) bond length is 2.09 Å. The Fe(4)-O(16) bond length is 2.19 Å. The Fe(4)-O(18) bond length is 2.15 Å. The Fe(4)-O(26) bond length is 2.22 Å. The Fe(4)-O(28) bond length is 2.22 Å. The Fe(4)-O(8) bond length is 2.20 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(9) atom. The C(1)-O(4) bond length is 1.26 Å. The C(1)-O(5) bond length is 1.31 Å. The C(1)-O(9) bond length is 1.33 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(3), and one O(6) atom. The C(2)-O(10) bond length is 1.33 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(6) bond length is 1.31 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(7) atom. The C(3)-O(11) bond length is 1.33 Å. The C(3)-O(2) bond length is 1.27 Å. The C(3)-O(7) bond length is 1.31 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(8) atom. The C(4)-O(1) bond length is 1.27 Å. The C(4)-O(12) bond length is 1.33 Å. The C(4)-O(8) bond length is 1.31 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(15), one O(17), one O(21), and one O(23) atom to form SO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. The S(1)-O(15) bond length is 1.51 Å. The S(1)-O(17) bond length is 1.50 Å. The S(1)-O(21) bond length is 1.48 Å. The S(1)-O(23) bond length is 1.48 Å. In the second S site, S(2) is bonded to one O(16), one O(18), one O(22), and one O(24) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The S(2)-O(16) bond length is 1.50 Å. The S(2)-O(18) bond length is 1.51 Å. The S(2)-O(22) bond length is 1.48 Å. The S(2)-O(24) bond length is 1.48 Å. In the third S site, S(3) is bonded to one O(13), one O(19), one O(25), and one O(27) atom to form SO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. The S(3)-O(13) bond length is 1.50 Å. The S(3)-O(19) bond length is 1.51 Å. The S(3)-O(25) bond length is 1.49 Å. The S(3)-O(27) bond length is 1.49 Å. In the fourth S site, S(4) is bonded to one O(14), one O(20), one O(26), and one O(28) atom to form SO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The S(4)-O(14) bond length is 1.50 Å. The S(4)-O(20) bond length is 1.51 Å. The S(4)-O(26) bond length is 1.48 Å. The S(4)-O(28) bond length is 1.48 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(3), and one C(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(2), one Na(4), and one C(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(5), one Na(7), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(6), one Na(8), and one C(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(3), one Fe(3), and one C(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(4), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Na(5), one Na(7), one Fe(2), and one C(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Na(6), one Na(8), one Fe(4), and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Na(1), one Na(3), one Fe(3), and one C(1) atom. In the tenth O site, O(10) is bonded in a distorted tetrahedral geometry to one Na(2), one Na(4), one Fe(1), and one C(2) atom. In the eleventh O site, O(11) is bonded in a distorted tetrahedral geometry to one Na(5), one Na(7), one Fe(2), and one C(3) atom. In the twelfth O site, O(12) is bonded in a distorted tetrahedral geometry to one Na(6), one Na(8), one Fe(4), and one C(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(3), and one S(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Fe(1), and one S(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(5), one Na(7), one Fe(2), and one S(1) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(6), one Na(8), one Fe(4), and one S(2) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Na(1), one Na(3), one Fe(2), and one S(1) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Na(2), one Na(4), one Fe(4), and one S(2) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Na(5), one Na(7), one Fe(3), and one S(3) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Na(6), one Na(8), one Fe(1), and one S(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(1), one Fe(3), and one S(1) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one S(2) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Na(3), one Fe(3), and one S(1) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(4), one Fe(1), and one S(2) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Na(5), one Fe(2), and one S(3) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Na(6), one Fe(4), and one S(4) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Na(7), one Fe(2), and one S(3) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Na(8), one Fe(4), and one S(4) atom.