Title: Materials Data on Ho2CrS4 by Materials Project

Abstract

Ho2CrS4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with four HoS6 octahedra, corners with four CrS6 octahedra, edges with three HoS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–72°. There are a spread of Ho–S bond distances ranging from 2.72–3.02 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with four HoS6 octahedra, corners with four CrS6 octahedra, edges with three HoS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–72°. There are a spread of Ho–S bond distances ranging from 2.72–3.11 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent HoS6 octahedra, corners with four HoS7 pentagonal bipyramids, an edgeedge with one HoS6 octahedra, edges with four CrS6more » octahedra, and edges with three HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Ho–S bond distances ranging from 2.66–2.76 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent HoS6 octahedra, corners with four HoS7 pentagonal bipyramids, an edgeedge with one HoS6 octahedra, edges with four CrS6 octahedra, and edges with three HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Ho–S bond distances ranging from 2.67–2.75 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four HoS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four HoS6 octahedra, and edges with three HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Cr–S bond distances ranging from 2.42–3.05 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four HoS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four HoS6 octahedra, and edges with three HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of Cr–S bond distances ranging from 2.43–2.86 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ho3+ and two Cr2+ atoms. In the second S2- site, S2- is bonded to four Ho3+ and one Cr2+ atom to form distorted SHo4Cr square pyramids that share corners with two equivalent SHo3Cr2 square pyramids, corners with two equivalent SHo3Cr tetrahedra, corners with two equivalent SHo4Cr trigonal bipyramids, edges with three SHo3Cr2 square pyramids, an edgeedge with one SHo3Cr tetrahedra, and edges with three SHo3Cr2 trigonal bipyramids. In the third S2- site, S2- is bonded to three Ho3+ and two Cr2+ atoms to form distorted SHo3Cr2 square pyramids that share corners with two equivalent SHo4Cr square pyramids, a cornercorner with one SHo3Cr tetrahedra, corners with two equivalent SHo4Cr trigonal bipyramids, edges with three SHo4Cr square pyramids, an edgeedge with one SHo3Cr tetrahedra, and edges with three SHo3Cr2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Ho3+ and two Cr2+ atoms to form distorted SHo3Cr2 square pyramids that share a cornercorner with one SHo3Cr tetrahedra, corners with six SHo3Cr2 trigonal bipyramids, edges with four SHo4Cr square pyramids, an edgeedge with one SHo3Cr tetrahedra, and an edgeedge with one SHo3Cr2 trigonal bipyramid. In the fifth S2- site, S2- is bonded to three Ho3+ and two Cr2+ atoms to form distorted SHo3Cr2 trigonal bipyramids that share corners with two equivalent SHo3Cr2 square pyramids, corners with three equivalent SHo3Cr tetrahedra, edges with five SHo4Cr square pyramids, and edges with two equivalent SHo4Cr trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Ho3+ and one Cr2+ atom to form distorted SHo3Cr tetrahedra that share corners with four SHo4Cr square pyramids, corners with six SHo3Cr2 trigonal bipyramids, and edges with three SHo3Cr2 square pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cr2+ atom. In the eighth S2- site, S2- is bonded to four Ho3+ and one Cr2+ atom to form distorted SHo4Cr trigonal bipyramids that share corners with eight SHo4Cr square pyramids, corners with three equivalent SHo3Cr tetrahedra, edges with two SHo4Cr square pyramids, and edges with two equivalent SHo3Cr2 trigonal bipyramids.« less

Authors:

The Materials Project

Publication Date:

2019-01-12

Other Number(s):

mp-1202787

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Ho2CrS4; Cr-Ho-S

OSTI Identifier:

1662634

DOI:

https://doi.org/10.17188/1662634