BaSrTbZrO6 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(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Sr(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. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TbO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. In the second Tb site, Tb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TbO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Tb(2)O6 octahedra and corners with four equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. In the second Zr site, Zr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with two equivalent Tb(1)O6 octahedra and corners with four equivalent Tb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Tb(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Tb(2), and one Zr(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Tb(1), and one Zr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Tb(2), and one Zr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Tb(2), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Tb(1), and one Zr(2) atom.
BaSrTbZrO6 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(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. The Ba(1)-O(1) bond length is 2.92 Å. The Ba(1)-O(4) bond length is 2.92 Å. The Ba(1)-O(6) bond length is 2.69 Å. There is one shorter (2.70 Å) and one longer (3.02 Å) Ba(1)-O(2) bond length. There is one shorter (2.69 Å) and one longer (3.03 Å) Ba(1)-O(3) bond length. There is one shorter (2.88 Å) and one longer (3.33 Å) Ba(1)-O(5) bond length. Sr(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 Sr(1)-O(2) bond length is 2.92 Å. The Sr(1)-O(3) bond length is 2.92 Å. The Sr(1)-O(5) bond length is 2.56 Å. The Sr(1)-O(6) bond length is 2.66 Å. There is one shorter (2.61 Å) and one longer (3.09 Å) Sr(1)-O(1) bond length. There is one shorter (2.62 Å) and one longer (3.05 Å) Sr(1)-O(4) bond length. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TbO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. Both Tb(1)-O(1) bond lengths are 2.29 Å. Both Tb(1)-O(3) bond lengths are 2.27 Å. Both Tb(1)-O(6) bond lengths are 2.27 Å. In the second Tb site, Tb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TbO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. Both Tb(2)-O(2) bond lengths are 2.26 Å. Both Tb(2)-O(4) bond lengths are 2.29 Å. Both Tb(2)-O(5) bond lengths are 2.29 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Tb(2)O6 octahedra and corners with four equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. Both Zr(1)-O(1) bond lengths are 2.13 Å. Both Zr(1)-O(3) bond lengths are 2.12 Å. Both Zr(1)-O(5) bond lengths are 2.13 Å. In the second Zr site, Zr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with two equivalent Tb(1)O6 octahedra and corners with four equivalent Tb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. Both Zr(2)-O(2) bond lengths are 2.12 Å. Both Zr(2)-O(4) bond lengths are 2.14 Å. Both Zr(2)-O(6) bond lengths are 2.12 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Tb(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Tb(2), and one Zr(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Tb(1), and one Zr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Tb(2), and one Zr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Tb(2), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Tb(1), and one Zr(2) atom.