BaSrCaWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CaO6 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 18-24°. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CaO6 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 20-23°. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra and corners with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-24°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(1), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Ca(2), and one W(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Ca(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(2), and one W(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Ca(2), and one W(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(1), and one W(2) atom.
BaSrCaWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. The Ba(1)-O(2) bond length is 2.88 Å. The Ba(1)-O(3) bond length is 2.91 Å. The Ba(1)-O(5) bond length is 2.69 Å. There is one shorter (2.71 Å) and one longer (2.94 Å) Ba(1)-O(1) bond length. There is one shorter (2.68 Å) and one longer (3.00 Å) Ba(1)-O(4) bond length. There is one shorter (2.89 Å) and one longer (3.18 Å) Ba(1)-O(6) bond length. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The Sr(1)-O(1) bond length is 2.89 Å. The Sr(1)-O(4) bond length is 2.88 Å. The Sr(1)-O(5) bond length is 2.64 Å. The Sr(1)-O(6) bond length is 2.57 Å. There is one shorter (2.64 Å) and one longer (3.03 Å) Sr(1)-O(2) bond length. There is one shorter (2.66 Å) and one longer (2.93 Å) Sr(1)-O(3) bond length. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CaO6 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 18-24°. Both Ca(1)-O(1) bond lengths are 2.31 Å. Both Ca(1)-O(3) bond lengths are 2.35 Å. Both Ca(1)-O(6) bond lengths are 2.34 Å. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CaO6 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 20-23°. Both Ca(2)-O(2) bond lengths are 2.35 Å. Both Ca(2)-O(4) bond lengths are 2.32 Å. Both Ca(2)-O(5) bond lengths are 2.32 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra and corners with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. Both W(1)-O(1) bond lengths are 1.95 Å. Both W(1)-O(3) bond lengths are 1.97 Å. Both W(1)-O(5) bond lengths are 1.96 Å. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-24°. Both W(2)-O(2) bond lengths are 1.97 Å. Both W(2)-O(4) bond lengths are 1.96 Å. Both W(2)-O(6) bond lengths are 1.97 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(1), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Ca(2), and one W(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Ca(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(2), and one W(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Ca(2), and one W(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ca(1), and one W(2) atom.