DOI: 10.17188/1705954
title: Materials Data on SrCa3La2(SbO6)2 by Materials Project

description: SrCa3La2(SbO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.97 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.98 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Ca–O bond distances ranging from 2.31–2.35 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Ca–O bond distances ranging from 2.30–2.36 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.99 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are five shorter (2.02 Å) and one longer (2.04 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, one La3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, one La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Ca2+, two La3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to one Sr2+, one Ca2+, one La3+, and one Sb5+ atom to form distorted corner-sharing OSrCaLaSb tetrahedra. In the sixth O2- site, O2- is bonded to two Ca2+, one La3+, and one Sb5+ atom to form distorted corner-sharing OCa2LaSb tetrahedra. In the seventh O2- site, O2- is bonded to two Ca2+, one La3+, and one Sb5+ atom to form distorted corner-sharing OCa2LaSb tetrahedra. In the eighth O2- site, O2- is bonded to one Sr2+, one Ca2+, one La3+, and one Sb5+ atom to form distorted corner-sharing OSrCaLaSb tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, one La3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, one La3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two La3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Ca2+, two La3+, and one Sb5+ atom.