CaSrSmSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic P222 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) and four equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a distorted square co-planar geometry to four equivalent O(3) and four equivalent O(5) atoms. In the fourth Sr site, Sr(4) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to four equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a distorted square co-planar geometry to four equivalent O(4) atoms. In the third Ca site, Ca(3) 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 Sm(1)O6 octahedra and faces with four equivalent Sb(1)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to four equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form CaO12 cuboctahedra that share faces with four equivalent Sm(1)O6 octahedra and faces with four equivalent Sb(1)O6 octahedra. Sm(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SmO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 24-30°. Sb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SbO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 24-30°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Ca(4), one Sm(1), and one Sb(1) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), one Sm(1), and one Sb(1) atom. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(4), one Ca(3), one Sm(1), and one Sb(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Sr(2), one Ca(3), one Sm(1), and one Sb(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Sr(3), one Ca(3), one Sm(1), and one Sb(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Sr(2), one Ca(2), one Ca(4), one Sm(1), and one Sb(1) atom.
CaSrSmSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic P222 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(5) atoms. All Sr(1)-O(1) bond lengths are 3.04 Å. All Sr(1)-O(5) bond lengths are 2.50 Å. In the second Sr site, Sr(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) and four equivalent O(4) atoms. All Sr(2)-O(2) bond lengths are 2.51 Å. All Sr(2)-O(4) bond lengths are 3.07 Å. In the third Sr site, Sr(3) is bonded in a distorted square co-planar geometry to four equivalent O(3) and four equivalent O(5) atoms. All Sr(3)-O(3) bond lengths are 2.52 Å. All Sr(3)-O(5) bond lengths are 3.09 Å. In the fourth Sr site, Sr(4) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Sr(4)-O(1) bond lengths are 2.52 Å. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to four equivalent O(6) atoms. All Ca(1)-O(6) bond lengths are 2.41 Å. In the second Ca site, Ca(2) is bonded in a distorted square co-planar geometry to four equivalent O(4) atoms. All Ca(2)-O(4) bond lengths are 2.40 Å. In the third Ca site, Ca(3) 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 Sm(1)O6 octahedra and faces with four equivalent Sb(1)O6 octahedra. All Ca(3)-O(1) bond lengths are 2.96 Å. All Ca(3)-O(2) bond lengths are 2.95 Å. All Ca(3)-O(3) bond lengths are 2.93 Å. In the fourth Ca site, Ca(4) is bonded to four equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form CaO12 cuboctahedra that share faces with four equivalent Sm(1)O6 octahedra and faces with four equivalent Sb(1)O6 octahedra. All Ca(4)-O(4) bond lengths are 2.97 Å. All Ca(4)-O(5) bond lengths are 2.92 Å. All Ca(4)-O(6) bond lengths are 2.94 Å. Sm(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SmO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 24-30°. The Sm(1)-O(1) bond length is 2.31 Å. The Sm(1)-O(2) bond length is 2.28 Å. The Sm(1)-O(3) bond length is 2.28 Å. The Sm(1)-O(4) bond length is 2.29 Å. The Sm(1)-O(5) bond length is 2.29 Å. The Sm(1)-O(6) bond length is 2.32 Å. Sb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SbO6 octahedra that share corners with six equivalent Sm(1)O6 octahedra,  a faceface with one Ca(3)O12 cuboctahedra, and  a faceface with one Ca(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 24-30°. The Sb(1)-O(1) bond length is 2.02 Å. The Sb(1)-O(2) bond length is 2.00 Å. The Sb(1)-O(3) bond length is 2.01 Å. The Sb(1)-O(4) bond length is 2.01 Å. The Sb(1)-O(5) bond length is 2.00 Å. The Sb(1)-O(6) bond length is 2.02 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Ca(4), one Sm(1), and one Sb(1) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), one Sm(1), and one Sb(1) atom. In the third O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(4), one Ca(3), one Sm(1), and one Sb(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Sr(2), one Ca(3), one Sm(1), and one Sb(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Sr(3), one Ca(3), one Sm(1), and one Sb(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Sr(2), one Ca(2), one Ca(4), one Sm(1), and one Sb(1) atom.