DOI: 10.17188/1284751
title: Materials Data on SrLa7Cu4(SnO6)4 by Materials Project

description: SrLa7Cu4(SnO6)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.05 Å. There are seven 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 2.45–2.72 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.84 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.95 Å. In the sixth 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 2.47–2.67 Å. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.99 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Cu–O bond distances ranging from 2.00–2.35 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–32°. There are a spread of Cu–O bond distances ranging from 1.97–2.36 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cu+2.25+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cu+2.25+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three La3+, and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded to one Sr2+, one La3+, and two equivalent Sn4+ atoms to form distorted corner-sharing OSrLaSn2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two equivalent Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sn4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cu+2.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cu+2.25+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cu+2.25+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sn4+ atoms. In the fourteenth O2- site, O2- is bonded to two La3+ and two equivalent Sn4+ atoms to form corner-sharing OLa2Sn2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Cu+2.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Cu+2.25+ atoms.