U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ErPS by Materials Project
Abstract
ErPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Er–P bond lengths are 3.07 Å. There are a spread of Er–S bond distances ranging from 2.75–2.88 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.89 Å) and two longer (3.07 Å) Er–P bond lengths. There are a spread of Er–S bond distances ranging from 2.71–2.82 Å. P1- is bonded in a 6-coordinate geometry to four Er3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 trigonal bipyramids.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1191596
- 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; ErPS; Er-P-S
- OSTI Identifier:
- 1684100
- DOI:
- https://doi.org/10.17188/1684100
Citation Formats
The Materials Project. Materials Data on ErPS by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1684100.
The Materials Project. Materials Data on ErPS by Materials Project. United States. doi:https://doi.org/10.17188/1684100
The Materials Project. 2020.
"Materials Data on ErPS by Materials Project". United States. doi:https://doi.org/10.17188/1684100. https://www.osti.gov/servlets/purl/1684100. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684100,
title = {Materials Data on ErPS by Materials Project},
author = {The Materials Project},
abstractNote = {ErPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Er–P bond lengths are 3.07 Å. There are a spread of Er–S bond distances ranging from 2.75–2.88 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.89 Å) and two longer (3.07 Å) Er–P bond lengths. There are a spread of Er–S bond distances ranging from 2.71–2.82 Å. P1- is bonded in a 6-coordinate geometry to four Er3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 trigonal bipyramids.},
doi = {10.17188/1684100},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}