LiSr4Sm2Ta2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(12), one O(2), and one O(6) atom. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), one O(5), one O(6), and one O(8) atom. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(4), one O(7), one O(8), and one O(9) atom. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(7), and one O(8) atom to form SmO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-36°. In the second Sm site, Sm(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form SmO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form TaO6 octahedra that share corners with two equivalent Sm(1)O6 octahedra and corners with four equivalent Sm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. In the second Ta site, Ta(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form TaO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra and corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), one Sm(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted trigonal bipyramidal geometry to one Li(1), one Sr(2), one Sr(4), one Sm(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Sr(1), one Sr(3), one Sm(2), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(4), one Sm(2), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sm(2), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), one Sr(2), one Sm(2), and one Ta(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Sm(1), and one Ta(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one Sm(1), and one Ta(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Sm(2), and one Ta(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one Sm(2), and one Ta(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sm(1), and one Ta(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), one Sr(2), one Sm(1), and one Ta(2) atom.
LiSr4Sm2Ta2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(12), one O(2), and one O(6) atom. The Li(1)-O(12) bond length is 1.81 Å. The Li(1)-O(2) bond length is 1.79 Å. The Li(1)-O(6) bond length is 1.78 Å. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. The Sr(1)-O(1) bond length is 2.65 Å. The Sr(1)-O(11) bond length is 2.61 Å. The Sr(1)-O(12) bond length is 3.12 Å. The Sr(1)-O(3) bond length is 2.57 Å. The Sr(1)-O(5) bond length is 2.61 Å. The Sr(1)-O(6) bond length is 2.94 Å. The Sr(1)-O(7) bond length is 2.84 Å. The Sr(1)-O(9) bond length is 2.83 Å. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), one O(5), one O(6), and one O(8) atom. The Sr(2)-O(10) bond length is 2.77 Å. The Sr(2)-O(11) bond length is 2.92 Å. The Sr(2)-O(12) bond length is 2.73 Å. The Sr(2)-O(2) bond length is 2.41 Å. The Sr(2)-O(4) bond length is 2.55 Å. The Sr(2)-O(5) bond length is 2.83 Å. The Sr(2)-O(6) bond length is 2.71 Å. The Sr(2)-O(8) bond length is 2.74 Å. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. The Sr(3)-O(1) bond length is 2.53 Å. The Sr(3)-O(10) bond length is 2.92 Å. The Sr(3)-O(11) bond length is 2.84 Å. The Sr(3)-O(3) bond length is 2.66 Å. The Sr(3)-O(5) bond length is 2.83 Å. The Sr(3)-O(7) bond length is 2.63 Å. The Sr(3)-O(8) bond length is 2.96 Å. The Sr(3)-O(9) bond length is 2.57 Å. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(4), one O(7), one O(8), and one O(9) atom. The Sr(4)-O(10) bond length is 2.62 Å. The Sr(4)-O(2) bond length is 2.39 Å. The Sr(4)-O(4) bond length is 2.85 Å. The Sr(4)-O(7) bond length is 2.90 Å. The Sr(4)-O(8) bond length is 2.58 Å. The Sr(4)-O(9) bond length is 2.98 Å. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(7), and one O(8) atom to form SmO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-36°. The Sm(1)-O(1) bond length is 2.23 Å. The Sm(1)-O(11) bond length is 2.30 Å. The Sm(1)-O(12) bond length is 2.36 Å. The Sm(1)-O(2) bond length is 2.39 Å. The Sm(1)-O(7) bond length is 2.38 Å. The Sm(1)-O(8) bond length is 2.36 Å. In the second Sm site, Sm(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form SmO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. The Sm(2)-O(10) bond length is 2.40 Å. The Sm(2)-O(3) bond length is 2.36 Å. The Sm(2)-O(4) bond length is 2.33 Å. The Sm(2)-O(5) bond length is 2.38 Å. The Sm(2)-O(6) bond length is 2.31 Å. The Sm(2)-O(9) bond length is 2.35 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form TaO6 octahedra that share corners with two equivalent Sm(1)O6 octahedra and corners with four equivalent Sm(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. The Ta(1)-O(1) bond length is 1.97 Å. The Ta(1)-O(10) bond length is 2.05 Å. The Ta(1)-O(2) bond length is 2.13 Å. The Ta(1)-O(5) bond length is 2.01 Å. The Ta(1)-O(6) bond length is 2.08 Å. The Ta(1)-O(9) bond length is 2.03 Å. In the second Ta site, Ta(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form TaO6 octahedra that share corners with two equivalent Sm(2)O6 octahedra and corners with four equivalent Sm(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. The Ta(2)-O(11) bond length is 2.04 Å. The Ta(2)-O(12) bond length is 2.06 Å. The Ta(2)-O(3) bond length is 2.03 Å. The Ta(2)-O(4) bond length is 2.04 Å. The Ta(2)-O(7) bond length is 2.04 Å. The Ta(2)-O(8) bond length is 2.07 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), one Sm(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted trigonal bipyramidal geometry to one Li(1), one Sr(2), one Sr(4), one Sm(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Sr(1), one Sr(3), one Sm(2), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(4), one Sm(2), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sm(2), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), one Sr(2), one Sm(2), and one Ta(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Sm(1), and one Ta(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one Sm(1), and one Ta(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Sm(2), and one Ta(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Sr(4), one Sm(2), and one Ta(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sm(1), and one Ta(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), one Sr(2), one Sm(1), and one Ta(2) atom.