Materials Data on MgPS3 by Materials Project
Abstract
MgPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgPS3 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six S2- atoms to form edge-sharing MgS6 octahedra. All Mg–S bond lengths are 2.64 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one P4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-675651
- 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; MgPS3; Mg-P-S
- OSTI Identifier:
- 1282790
- DOI:
- https://doi.org/10.17188/1282790
Citation Formats
The Materials Project. Materials Data on MgPS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282790.
The Materials Project. Materials Data on MgPS3 by Materials Project. United States. doi:https://doi.org/10.17188/1282790
The Materials Project. 2020.
"Materials Data on MgPS3 by Materials Project". United States. doi:https://doi.org/10.17188/1282790. https://www.osti.gov/servlets/purl/1282790. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1282790,
title = {Materials Data on MgPS3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgPS3 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six S2- atoms to form edge-sharing MgS6 octahedra. All Mg–S bond lengths are 2.64 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one P4+ atom.},
doi = {10.17188/1282790},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}
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