Materials Data on Ho3Co2Si7 by Materials Project

Abstract

Ho3Co2Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Ho–Si bond distances ranging from 2.99–3.09 Å. In the second Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Ho–Si bond distances ranging from 3.00–3.08 Å. In the third Ho3+ site, Ho3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and corner-sharing HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 2.89–2.97 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are two shorter (2.24 Å) and three longer (2.25 Å) Co–Si bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.25–2.27 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Ho3+, two equivalent Co+1.50+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.62 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Ho3+, one Co+1.50+, and two equivalent 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 12-coordinate geometry to four Ho3+, two equivalent Co+1.50+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.61 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Ho3+, one Co+1.50+, and two equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Ho3+ and two equivalent Co+1.50+ atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to four equivalent Ho3+ and four Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Ho3+ and two equivalent Co+1.50+ atoms.