Ca8Fe5(WO8)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(5), one O(8), and two equivalent O(11) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), one O(9), and two equivalent O(12) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(6), one O(8), one O(9), and two equivalent O(3) atoms. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(5), one O(7), one O(9), and two equivalent O(4) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(8), and two equivalent O(9) atoms to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, 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 29-31°. In the second W site, W(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form WO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one W(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-32°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-28°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Ca(3), one W(1), and one Fe(3) atom to form distorted OCa3FeW trigonal bipyramids that share  a cornercorner with one O(7)Ca2Fe2 tetrahedra, corners with two equivalent O(6)Ca2FeW tetrahedra, corners with two equivalent O(1)Ca3FeW trigonal bipyramids, corners with three equivalent O(3)Ca3FeW trigonal bipyramids,  an edgeedge with one O(2)Ca3Fe2 square pyramid, and edges with two equivalent O(8)Ca2FeW tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Ca(4), one Fe(2), and one Fe(4) atom to form distorted OCa3Fe2 square pyramids that share corners with two equivalent O(2)Ca3Fe2 square pyramids,  a cornercorner with one O(6)Ca2FeW tetrahedra,  a cornercorner with one O(8)Ca2FeW tetrahedra,  a cornercorner with one O(3)Ca3FeW trigonal bipyramid,  an edgeedge with one O(6)Ca2FeW tetrahedra, edges with two equivalent O(7)Ca2Fe2 tetrahedra, and  an edgeedge with one O(1)Ca3FeW trigonal bipyramid. In the third O site, O(3) is bonded to one Ca(1), two equivalent Ca(3), one W(2), and one Fe(1) atom to form distorted OCa3FeW trigonal bipyramids that share  a cornercorner with one O(2)Ca3Fe2 square pyramid,  a cornercorner with one O(7)Ca2Fe2 tetrahedra,  a cornercorner with one O(6)Ca2FeW tetrahedra, corners with two equivalent O(8)Ca2FeW tetrahedra, corners with three equivalent O(1)Ca3FeW trigonal bipyramids,  an edgeedge with one O(6)Ca2FeW tetrahedra,  an edgeedge with one O(8)Ca2FeW tetrahedra, and  an edgeedge with one O(3)Ca3FeW trigonal bipyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(4), one W(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(4), one W(2), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Ca(2), one Ca(3), one W(2), and one Fe(2) atom to form distorted OCa2FeW tetrahedra that share  a cornercorner with one O(2)Ca3Fe2 square pyramid,  a cornercorner with one O(7)Ca2Fe2 tetrahedra,  a cornercorner with one O(6)Ca2FeW tetrahedra,  a cornercorner with one O(8)Ca2FeW tetrahedra,  a cornercorner with one O(3)Ca3FeW trigonal bipyramid, corners with two equivalent O(1)Ca3FeW trigonal bipyramids,  an edgeedge with one O(2)Ca3Fe2 square pyramid, and  an edgeedge with one O(3)Ca3FeW trigonal bipyramid. In the seventh O site, O(7) is bonded to one Ca(2), one Ca(4), one Fe(1), and one Fe(4) atom to form distorted OCa2Fe2 tetrahedra that share  a cornercorner with one O(7)Ca2Fe2 tetrahedra,  a cornercorner with one O(6)Ca2FeW tetrahedra,  a cornercorner with one O(8)Ca2FeW tetrahedra,  a cornercorner with one O(1)Ca3FeW trigonal bipyramid,  a cornercorner with one O(3)Ca3FeW trigonal bipyramid, and edges with two equivalent O(2)Ca3Fe2 square pyramids. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(3), one W(1), and one Fe(1) atom to form distorted OCa2FeW tetrahedra that share  a cornercorner with one O(2)Ca3Fe2 square pyramid,  a cornercorner with one O(7)Ca2Fe2 tetrahedra,  a cornercorner with one O(6)Ca2FeW tetrahedra,  a cornercorner with one O(8)Ca2FeW tetrahedra, corners with two equivalent O(3)Ca3FeW trigonal bipyramids,  an edgeedge with one O(3)Ca3FeW trigonal bipyramid, and edges with two equivalent O(1)Ca3FeW trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one W(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), one Fe(3), and one Fe(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(4), two equivalent Ca(1), one W(2), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one W(2), and one Fe(1) atom.
Ca8Fe5(WO8)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(5), one O(8), and two equivalent O(11) atoms. The Ca(1)-O(1) bond length is 2.70 Å. The Ca(1)-O(10) bond length is 2.49 Å. The Ca(1)-O(2) bond length is 2.32 Å. The Ca(1)-O(3) bond length is 2.66 Å. The Ca(1)-O(5) bond length is 2.49 Å. The Ca(1)-O(8) bond length is 2.45 Å. There is one shorter (2.38 Å) and one longer (2.85 Å) Ca(1)-O(11) bond length. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), one O(9), and two equivalent O(12) atoms. The Ca(2)-O(1) bond length is 2.38 Å. The Ca(2)-O(2) bond length is 2.58 Å. The Ca(2)-O(4) bond length is 2.76 Å. The Ca(2)-O(6) bond length is 2.44 Å. The Ca(2)-O(7) bond length is 2.27 Å. The Ca(2)-O(9) bond length is 2.66 Å. There is one shorter (2.44 Å) and one longer (2.81 Å) Ca(2)-O(12) bond length. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(6), one O(8), one O(9), and two equivalent O(3) atoms. The Ca(3)-O(1) bond length is 2.67 Å. The Ca(3)-O(10) bond length is 2.33 Å. The Ca(3)-O(12) bond length is 2.68 Å. The Ca(3)-O(6) bond length is 2.34 Å. The Ca(3)-O(8) bond length is 2.51 Å. The Ca(3)-O(9) bond length is 2.75 Å. There is one shorter (2.36 Å) and one longer (2.75 Å) Ca(3)-O(3) bond length. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(5), one O(7), one O(9), and two equivalent O(4) atoms. The Ca(4)-O(10) bond length is 2.64 Å. The Ca(4)-O(11) bond length is 2.63 Å. The Ca(4)-O(2) bond length is 2.51 Å. The Ca(4)-O(5) bond length is 2.37 Å. The Ca(4)-O(7) bond length is 2.34 Å. The Ca(4)-O(9) bond length is 2.40 Å. There is one shorter (2.47 Å) and one longer (2.79 Å) Ca(4)-O(4) bond length. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(8), and two equivalent O(9) atoms to form WO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, 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 29-31°. Both W(1)-O(1) bond lengths are 1.96 Å. Both W(1)-O(8) bond lengths are 1.95 Å. Both W(1)-O(9) bond lengths are 1.96 Å. In the second W site, W(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form WO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. The W(2)-O(11) bond length is 1.95 Å. The W(2)-O(12) bond length is 1.96 Å. The W(2)-O(3) bond length is 1.96 Å. The W(2)-O(4) bond length is 1.94 Å. The W(2)-O(5) bond length is 1.96 Å. The W(2)-O(6) bond length is 1.97 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one W(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-32°. The Fe(1)-O(11) bond length is 2.12 Å. The Fe(1)-O(12) bond length is 2.12 Å. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(4) bond length is 2.12 Å. The Fe(1)-O(7) bond length is 1.98 Å. The Fe(1)-O(8) bond length is 2.08 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. Both Fe(2)-O(2) bond lengths are 1.97 Å. Both Fe(2)-O(6) bond lengths are 2.06 Å. Both Fe(2)-O(9) bond lengths are 2.11 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. Both Fe(3)-O(1) bond lengths are 2.10 Å. Both Fe(3)-O(10) bond lengths are 1.97 Å. Both Fe(3)-O(5) bond lengths are 2.07 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-28°. Both Fe(4)-O(10) bond lengths are 2.08 Å. Both Fe(4)-O(2) bond lengths are 2.07 Å. Both Fe(4)-O(7) bond lengths are 2.02 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Ca(3), one W(1), and one Fe(3) atom to form distorted OCa3FeW trigonal bipyramids that share  a cornercorner with one O(7)Ca2Fe2 tetrahedra, corners with two equivalent O(6)Ca2FeW tetrahedra, corners with two equivalent O(1)Ca3FeW trigonal bipyramids, corners with three equivalent O(3)Ca3FeW trigonal bipyramids,  an edgeedge with one O(2)Ca3Fe2 square pyramid, and edges with two equivalent O(8)Ca2FeW tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Ca(4), one Fe(2), and one Fe(4) atom to form distorted OCa3Fe2 square pyramids that share corners with two equivalent O(2)Ca3Fe2 square pyramids,  a cornercorner with one O(6)Ca2FeW tetrahedra,  a cornercorner with one O(8)Ca2FeW tetrahedra,  a cornercorner with one O(3)Ca3FeW trigonal bipyramid,  an edgeedge with one O(6)Ca2FeW tetrahedra, edges with two equivalent O(7)Ca2Fe2 tetrahedra, and  an edgeedge with one O(1)Ca3FeW trigonal bipyramid. In the third O site, O(3) is bonded to one Ca(1), two equivalent Ca(3), one W(2), and one Fe(1) atom to form distorted OCa3FeW trigonal bipyramids that share  a cornercorner with one O(2)Ca3Fe2 square pyramid,  a cornercorner with one O(7)Ca2Fe2 tetrahedra,  a cornercorner with one O(6)Ca2FeW tetrahedra, corners with two equivalent O(8)Ca2FeW tetrahedra, corners with three equivalent O(1)Ca3FeW trigonal bipyramids,  an edgeedge with one O(6)Ca2FeW tetrahedra,  an edgeedge with one O(8)Ca2FeW tetrahedra, and  an edgeedge with one O(3)Ca3FeW trigonal bipyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(4), one W(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(4), one W(2), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Ca(2), one Ca(3), one W(2), and one Fe(2) atom to form distorted OCa2FeW tetrahedra that share  a cornercorner with one O(2)Ca3Fe2 square pyramid,  a cornercorner with one O(7)Ca2Fe2 tetrahedra,  a cornercorner with one O(6)Ca2FeW tetrahedra,  a cornercorner with one O(8)Ca2FeW tetrahedra,  a cornercorner with one O(3)Ca3FeW trigonal bipyramid, corners with two equivalent O(1)Ca3FeW trigonal bipyramids,  an edgeedge with one O(2)Ca3Fe2 square pyramid, and  an edgeedge with one O(3)Ca3FeW trigonal bipyramid. In the seventh O site, O(7) is bonded to one Ca(2), one Ca(4), one Fe(1), and one Fe(4) atom to form distorted OCa2Fe2 tetrahedra that share  a cornercorner with one O(7)Ca2Fe2 tetrahedra,  a cornercorner with one O(6)Ca2FeW tetrahedra,  a cornercorner with one O(8)Ca2FeW tetrahedra,  a cornercorner with one O(1)Ca3FeW trigonal bipyramid,  a cornercorner with one O(3)Ca3FeW trigonal bipyramid, and edges with two equivalent O(2)Ca3Fe2 square pyramids. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(3), one W(1), and one Fe(1) atom to form distorted OCa2FeW tetrahedra that share  a cornercorner with one O(2)Ca3Fe2 square pyramid,  a cornercorner with one O(7)Ca2Fe2 tetrahedra,  a cornercorner with one O(6)Ca2FeW tetrahedra,  a cornercorner with one O(8)Ca2FeW tetrahedra, corners with two equivalent O(3)Ca3FeW trigonal bipyramids,  an edgeedge with one O(3)Ca3FeW trigonal bipyramid, and edges with two equivalent O(1)Ca3FeW trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one W(1), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), one Fe(3), and one Fe(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(4), two equivalent Ca(1), one W(2), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one W(2), and one Fe(1) atom.