KCaNdWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share faces with four equivalent Nd(1)O6 octahedra and faces with four equivalent W(1)O6 octahedra. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NdO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with two equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 18-26°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra and faces with two equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 18-26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one K(1), one Ca(1), one Ca(2), one Nd(1), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Ca(2), one Nd(1), and one W(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(2), one Ca(2), one Nd(1), and one W(1) atom.
KCaNdWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All K(1)-O(1) bond lengths are 3.11 Å. All K(1)-O(2) bond lengths are 2.67 Å. In the second K site, K(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All K(2)-O(2) bond lengths are 3.08 Å. All K(2)-O(3) bond lengths are 2.65 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Ca(1)-O(1) bond lengths are 2.52 Å. In the second Ca site, Ca(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share faces with four equivalent Nd(1)O6 octahedra and faces with four equivalent W(1)O6 octahedra. All Ca(2)-O(1) bond lengths are 2.93 Å. All Ca(2)-O(2) bond lengths are 2.94 Å. All Ca(2)-O(3) bond lengths are 2.96 Å. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NdO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with two equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 18-26°. Both Nd(1)-O(1) bond lengths are 2.36 Å. Both Nd(1)-O(2) bond lengths are 2.33 Å. Both Nd(1)-O(3) bond lengths are 2.33 Å. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra and faces with two equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 18-26°. Both W(1)-O(1) bond lengths are 1.99 Å. Both W(1)-O(2) bond lengths are 1.94 Å. Both W(1)-O(3) bond lengths are 1.94 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one K(1), one Ca(1), one Ca(2), one Nd(1), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), one K(2), one Ca(2), one Nd(1), and one W(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(2), one Ca(2), one Nd(1), and one W(1) atom.