Materials Data on SmMoBrO4 by Materials Project

Abstract

SmMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.67 Å. There are one shorter (2.96 Å) and two longer (2.97 Å) Sm–Br bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Sm–O bond distances ranging from 2.36–2.88 Å. The Sm–Br bond length is 3.04 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.42–3.64 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.19 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.42 Å) and one longer (3.47 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.37 Å) and one longer (3.50 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Sm3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sm3+ and nine O2- atoms.