Materials Data on Er3CrS6 by Materials Project
Er3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.73–3.11 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Er–S bond distances ranging from 2.70–2.84 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.74–2.89 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent ErS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.48 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. There are two shorter (2.42 Å) and four longer (2.45 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Cr3+ atom to form distorted SEr3Cr trigonal pyramids that share corners with four SEr4Cr trigonal bipyramids, corners with three equivalent SEr3Cr trigonal pyramids, and a faceface with one SEr5 trigonal bipyramid. In the third S2- site, S2- is bonded to four Er3+ and one Cr3+ atom to form distorted SEr4Cr trigonal bipyramids that share corners with five SEr4Cr trigonal bipyramids, corners with two equivalent SEr3Cr trigonal pyramids, and edges with three SEr4Cr trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Cr3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the sixth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4Cr trigonal bipyramids, corners with two equivalent SEr3Cr trigonal pyramids, edges with three SEr4Cr trigonal bipyramids, and a faceface with one SEr3Cr trigonal pyramid.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1193098
- Report Number(s):
- mp-18420
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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