BaCaGdSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form GdO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the second Gd site, Gd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form GdO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-31°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent Gd(2)O6 octahedra and corners with four equivalent Gd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. In the second Sb site, Sb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent Gd(1)O6 octahedra and corners with four equivalent Gd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-30°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Gd(1), and one Sb(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), one Ca(1), one Gd(2), and one Sb(2) atom to form a mixture of distorted edge and corner-sharing OBa2CaGdSb square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Gd(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(1), and one Sb(2) atom.
BaCaGdSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. The Ba(1)-O(1) bond length is 2.84 Å. The Ba(1)-O(4) bond length is 2.89 Å. There is one shorter (2.68 Å) and one longer (2.92 Å) Ba(1)-O(2) bond length. There is one shorter (2.64 Å) and one longer (2.98 Å) Ba(1)-O(3) bond length. There is one shorter (2.92 Å) and one longer (3.18 Å) Ba(1)-O(5) bond length. There is one shorter (2.69 Å) and one longer (3.31 Å) Ba(1)-O(6) bond length. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Ca(1)-O(1) bond length is 2.53 Å. The Ca(1)-O(2) bond length is 2.86 Å. The Ca(1)-O(3) bond length is 2.86 Å. The Ca(1)-O(5) bond length is 2.42 Å. The Ca(1)-O(6) bond length is 2.46 Å. There is one shorter (2.55 Å) and one longer (2.92 Å) Ca(1)-O(4) bond length. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form GdO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. Both Gd(1)-O(1) bond lengths are 2.32 Å. Both Gd(1)-O(3) bond lengths are 2.27 Å. Both Gd(1)-O(6) bond lengths are 2.29 Å. In the second Gd site, Gd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form GdO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-31°. Both Gd(2)-O(2) bond lengths are 2.25 Å. Both Gd(2)-O(4) bond lengths are 2.31 Å. Both Gd(2)-O(5) bond lengths are 2.33 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent Gd(2)O6 octahedra and corners with four equivalent Gd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. Both Sb(1)-O(1) bond lengths are 2.04 Å. Both Sb(1)-O(3) bond lengths are 2.00 Å. Both Sb(1)-O(5) bond lengths are 2.04 Å. In the second Sb site, Sb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent Gd(1)O6 octahedra and corners with four equivalent Gd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-30°. Both Sb(2)-O(2) bond lengths are 2.00 Å. Both Sb(2)-O(4) bond lengths are 2.04 Å. Both Sb(2)-O(6) bond lengths are 2.02 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Gd(1), and one Sb(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), one Ca(1), one Gd(2), and one Sb(2) atom to form a mixture of distorted edge and corner-sharing OBa2CaGdSb square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Gd(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(1), and one Sb(2) atom.