Materials Data on Sr3LaCr2(MoO6)2 by Materials Project

Abstract

Sr3LaCr2(MoO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.17 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.08 Å. There are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mo–O bond distances ranging from 1.99–2.03 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Mo–O bond distances ranging from 2.04–2.09 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mo+4.50+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one Mo+4.50+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one La3+, one Mo+4.50+, and one Cr3+ atom.