Materials Data on Ho3Si4 by Materials Project

Abstract

Ho3Si4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Si atoms to form a mixture of distorted face and edge-sharing HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 2.97–3.30 Å. In the second Ho site, Ho is bonded to eight Si atoms to form a mixture of distorted face, edge, and corner-sharing HoSi8 hexagonal bipyramids. There are a spread of Ho–Si bond distances ranging from 2.99–3.16 Å. In the third Ho site, Ho is bonded to eight Si atoms to form a mixture of distorted face, edge, and corner-sharing HoSi8 hexagonal bipyramids. There are a spread of Ho–Si bond distances ranging from 2.99–3.15 Å. In the fourth Ho site, Ho is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ho–Si bond distances ranging from 3.00–3.32 Å. In the fifth Ho site, Ho is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ho–Si bond distances ranging from 3.00–3.33 Å. In the sixth Ho site, Ho is bonded to twelve Si atoms to form a mixture of distorted face and edge-sharing HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 2.97–3.30 Å. In the seventh Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.03 Å. In the eighth Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.89–3.09 Å. In the ninth Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.80–3.04 Å. In the tenth Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.81–2.98 Å. In the eleventh Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.91–3.01 Å. In the twelfth Ho site, Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.91–3.02 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. There are one shorter (2.43 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. There are one shorter (2.43 Å) and one longer (2.49 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.33 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.33 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.36 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.36 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Ho and two equivalent Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to six Ho and two equivalent Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to six Ho and one Si atom. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to six Ho and one Si atom. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms.