BaCaInBiO6 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 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 In sites. In the first In site, In(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form InO6 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 24-33°. In the second In site, In(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form InO6 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 23-34°. 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 In(2)O6 octahedra and corners with four equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. 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 In(1)O6 octahedra and corners with four equivalent In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. 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 In(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 In(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one In(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), one Ca(1), one In(2), and one Bi(2) atom to form a mixture of distorted edge and corner-sharing OBa2CaInBi trigonal bipyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one In(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 In(2), and one Bi(1) atom.
BaCaInBiO6 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 2.88 Å. The Ba(1)-O(3) bond length is 2.86 Å. The Ba(1)-O(5) bond length is 2.66 Å. The Ba(1)-O(6) bond length is 2.85 Å. There is one shorter (2.63 Å) and one longer (2.99 Å) Ba(1)-O(1) bond length. There is one shorter (2.64 Å) and one longer (2.95 Å) Ba(1)-O(4) bond length. Ca(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 Ca(1)-O(1) bond length is 2.78 Å. The Ca(1)-O(4) bond length is 2.81 Å. The Ca(1)-O(5) bond length is 2.42 Å. The Ca(1)-O(6) bond length is 2.41 Å. There is one shorter (2.48 Å) and one longer (2.99 Å) Ca(1)-O(2) bond length. There is one shorter (2.47 Å) and one longer (3.03 Å) Ca(1)-O(3) bond length. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form InO6 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 24-33°. Both In(1)-O(1) bond lengths are 2.18 Å. Both In(1)-O(3) bond lengths are 2.23 Å. Both In(1)-O(5) bond lengths are 2.19 Å. In the second In site, In(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form InO6 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 23-34°. Both In(2)-O(2) bond lengths are 2.23 Å. Both In(2)-O(4) bond lengths are 2.16 Å. Both In(2)-O(6) bond lengths are 2.23 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 In(2)O6 octahedra and corners with four equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. 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 In(1)O6 octahedra and corners with four equivalent In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. Both Bi(2)-O(2) bond lengths are 2.17 Å. Both Bi(2)-O(4) bond lengths are 2.14 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 In(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 In(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one In(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), one Ca(1), one In(2), and one Bi(2) atom to form a mixture of distorted edge and corner-sharing OBa2CaInBi trigonal bipyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one In(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 In(2), and one Bi(1) atom.