Materials Data on Sb2MoSe by Materials Project

Abstract

MoSb2Se crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to three Sb2- and three Se2- atoms. There are a spread of Mo–Sb bond distances ranging from 2.84–2.88 Å. There are two shorter (2.51 Å) and one longer (2.53 Å) Mo–Se bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to three Sb2- and three Se2- atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Mo–Sb bond lengths. There are two shorter (2.51 Å) and one longer (2.53 Å) Mo–Se bond lengths. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.90–2.94 Å. In the second Sb2- site, Sb2- is bonded in a distorted T-shaped geometry to three Sb2- atoms. The Sb–Sb bond length is 2.92 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 3.28–3.31 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. The Sb–Sb bond length is 3.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.