BaCaGdBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) 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(5) atoms to form GdO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-36°. In the second Gd site, Gd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form GdO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 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 26-36°. In the second Bi site, Bi(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 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 24-36°. 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 Ca(1), one Gd(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Gd(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Gd(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ca(1), one Gd(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Gd(2), and one Bi(1) atom.
BaCaGdBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Ba(1)-O(2) bond length is 2.91 Å. The Ba(1)-O(3) bond length is 2.87 Å. The Ba(1)-O(5) bond length is 2.71 Å. The Ba(1)-O(6) bond length is 2.89 Å. There is one shorter (2.66 Å) and one longer (3.00 Å) Ba(1)-O(1) bond length. There is one shorter (2.68 Å) and one longer (2.95 Å) Ba(1)-O(4) bond length. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. The Ca(1)-O(1) bond length is 2.91 Å. The Ca(1)-O(3) bond length is 2.47 Å. The Ca(1)-O(4) bond length is 2.94 Å. The Ca(1)-O(5) bond length is 2.45 Å. The Ca(1)-O(6) bond length is 2.40 Å. There is one shorter (2.46 Å) and one longer (3.07 Å) Ca(1)-O(2) 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(5) atoms to form GdO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-36°. Both Gd(1)-O(1) bond lengths are 2.26 Å. Both Gd(1)-O(3) bond lengths are 2.33 Å. Both Gd(1)-O(5) bond lengths are 2.30 Å. In the second Gd site, Gd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form GdO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. Both Gd(2)-O(2) bond lengths are 2.32 Å. Both Gd(2)-O(4) bond lengths are 2.25 Å. Both Gd(2)-O(6) bond lengths are 2.33 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 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 26-36°. Both Bi(1)-O(1) bond lengths are 2.13 Å. Both Bi(1)-O(3) bond lengths are 2.17 Å. Both Bi(1)-O(6) bond lengths are 2.18 Å. In the second Bi site, Bi(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 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 24-36°. Both Bi(2)-O(2) bond lengths are 2.17 Å. Both Bi(2)-O(4) bond lengths are 2.13 Å. Both Bi(2)-O(5) bond lengths are 2.16 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 Ca(1), one Gd(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Gd(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Gd(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ca(1), one Gd(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Gd(2), and one Bi(1) atom.