Materials Data on Tm3Si3Ni by Materials Project

Abstract

Tm3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.87–3.22 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.89–3.03 Å. In the third Tm3+ site, Tm3+ is bonded to six Si4- atoms to form distorted TmSi6 pentagonal pyramids that share corners with four equivalent TmSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent TmSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Tm–Si bond distances ranging from 2.86–3.02 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent TmSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent TmSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.38–2.49 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tm3+, one Ni3+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tm3+ and two Si4- atoms. The Si–Si bond length is 2.49 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tm3+, three equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.61 Å.