Ca3Fe2(WO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(5), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(6), and two equivalent O(7) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(5), and two equivalent O(8) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(3), one O(4), two equivalent O(7), and two equivalent O(8) atoms to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. In the second W site, W(2) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(3), one W(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one W(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one W(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one W(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one W(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(1), and one Fe(2) atom.
Ca3Fe2(WO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(5), and two equivalent O(8) atoms. The Ca(1)-O(3) bond length is 2.34 Å. Both Ca(1)-O(5) bond lengths are 2.44 Å. Both Ca(1)-O(8) bond lengths are 2.43 Å. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(6), and two equivalent O(7) atoms. The Ca(2)-O(2) bond length is 2.35 Å. Both Ca(2)-O(6) bond lengths are 2.43 Å. Both Ca(2)-O(7) bond lengths are 2.43 Å. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(5), and two equivalent O(8) atoms. The Ca(3)-O(1) bond length is 2.33 Å. Both Ca(3)-O(5) bond lengths are 2.48 Å. Both Ca(3)-O(8) bond lengths are 2.46 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(3), one O(4), two equivalent O(7), and two equivalent O(8) atoms to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. The W(1)-O(3) bond length is 2.02 Å. The W(1)-O(4) bond length is 1.88 Å. Both W(1)-O(7) bond lengths are 1.92 Å. Both W(1)-O(8) bond lengths are 1.98 Å. In the second W site, W(2) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. The W(2)-O(1) bond length is 2.00 Å. The W(2)-O(2) bond length is 1.91 Å. Both W(2)-O(5) bond lengths are 1.96 Å. Both W(2)-O(6) bond lengths are 1.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. The Fe(1)-O(3) bond length is 2.04 Å. The Fe(1)-O(4) bond length is 2.02 Å. Both Fe(1)-O(5) bond lengths are 2.04 Å. Both Fe(1)-O(6) bond lengths are 2.01 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-30°. The Fe(2)-O(1) bond length is 2.05 Å. The Fe(2)-O(2) bond length is 2.03 Å. Both Fe(2)-O(7) bond lengths are 2.03 Å. Both Fe(2)-O(8) bond lengths are 2.02 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(3), one W(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one W(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one W(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one W(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one W(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one W(1), and one Fe(2) atom.