Materials Data on Tm5(Co2Si7)2 by Materials Project

Abstract

Tm5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to twelve Si+1.71- atoms to form TmSi12 cuboctahedra that share corners with four equivalent TmSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Tm–Si bond distances ranging from 2.88–3.05 Å. In the second Tm3+ site, Tm3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Tm–Si bond distances ranging from 2.88–3.08 Å. In the third Tm3+ site, Tm3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Tm–Si bond distances ranging from 2.87–3.07 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent TmSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent TmSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.49 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.32 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Tm3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.59 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Tm3+ and two Si+1.71- atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tm3+, one Co+2.25+, and two Si+1.71- atoms. The Si–Si bond length is 2.40 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Tm3+, three equivalent Co+2.25+, and four Si+1.71- atoms. There are one shorter (2.58 Å) and two longer (2.59 Å) Si–Si bond lengths. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Tm3+, two Co+2.25+, and three Si+1.71- atoms. The Si–Si bond length is 2.53 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Tm3+, two Co+2.25+, and three Si+1.71- atoms. The Si–Si bond length is 2.41 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Tm3+, two Co+2.25+, and three Si+1.71- atoms.