Title: Materials Data on Y2CrS4 by Materials Project

Abstract

Y2CrS4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four YS6 octahedra, corners with four CrS6 octahedra, edges with three YS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–71°. There are a spread of Y–S bond distances ranging from 2.73–3.02 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four YS6 octahedra, corners with four CrS6 octahedra, edges with three YS6 octahedra, edges with three CrS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–72°. There are a spread of Y–S bond distances ranging from 2.72–3.03 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent YS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one YS6 octahedra, edges with four CrS6more » octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Y–S bond distances ranging from 2.66–2.76 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent YS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one YS6 octahedra, edges with four CrS6 octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Y–S bond distances ranging from 2.67–2.76 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four YS6 octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Cr–S bond distances ranging from 2.42–2.78 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four YS7 pentagonal bipyramids, an edgeedge with one CrS6 octahedra, edges with four YS6 octahedra, and edges with three YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Cr–S bond distances ranging from 2.43–2.90 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Y3+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing SY3Cr tetrahedra. In the second S2- site, S2- is bonded to three Y3+ and two Cr2+ atoms to form distorted SY3Cr2 trigonal bipyramids that share corners with six SY3Cr2 square pyramids, corners with two equivalent SY3Cr tetrahedra, corners with two equivalent SY3Cr2 trigonal bipyramids, edges with three SY3Cr2 square pyramids, an edgeedge with one SY3Cr tetrahedra, and edges with three SY4Cr trigonal bipyramids. In the third S2- site, S2- is bonded to three Y3+ and two Cr2+ atoms to form distorted SY3Cr2 square pyramids that share corners with two equivalent SY4Cr square pyramids, a cornercorner with one SY3Cr tetrahedra, corners with six SY3Cr2 trigonal bipyramids, edges with three SY3Cr2 square pyramids, an edgeedge with one SY3Cr tetrahedra, and edges with three SY4Cr trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Y3+ and two Cr2+ atoms to form distorted SY3Cr2 square pyramids that share a cornercorner with one SY3Cr tetrahedra, corners with eight SY3Cr2 trigonal bipyramids, edges with four SY3Cr2 square pyramids, an edgeedge with one SY3Cr tetrahedra, and edges with two SY3Cr2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to four Y3+ and one Cr2+ atom to form distorted SY4Cr trigonal bipyramids that share corners with eight SY3Cr2 square pyramids, corners with three equivalent SY3Cr tetrahedra, edges with two SY3Cr2 square pyramids, and edges with four SY3Cr2 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded to four Y3+ and one Cr2+ atom to form SY4Cr square pyramids that share corners with two equivalent SY3Cr2 square pyramids, corners with two equivalent SY3Cr tetrahedra, corners with two equivalent SY4Cr trigonal bipyramids, edges with three SY3Cr2 square pyramids, an edgeedge with one SY3Cr tetrahedra, and edges with five SY3Cr2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to three Y3+ and two Cr2+ atoms to form distorted SY3Cr2 trigonal bipyramids that share corners with two equivalent SY3Cr2 square pyramids, corners with three equivalent SY3Cr tetrahedra, corners with two equivalent SY3Cr2 trigonal bipyramids, edges with five SY3Cr2 square pyramids, and edges with three SY3Cr2 trigonal bipyramids.« less

Authors:

The Materials Project

Publication Date:

Fri May 01 00:00:00 EDT 2020

Other Number(s):

mp-555795

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; Y2CrS4; Cr-S-Y

OSTI Identifier:

1268994

DOI:

https://doi.org/10.17188/1268994