Materials Data on ScPS4 by Materials Project
Abstract
ScPS4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ScPS4 sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded to seven S2- atoms to form distorted ScS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent ScS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Sc–S bond distances ranging from 2.56–2.81 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ScS7 pentagonal bipyramid and edges with three equivalent ScS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sc3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-6999
- 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; ScPS4; P-S-Sc
- OSTI Identifier:
- 1285563
- DOI:
- https://doi.org/10.17188/1285563
Citation Formats
The Materials Project. Materials Data on ScPS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285563.
The Materials Project. Materials Data on ScPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1285563
The Materials Project. 2020.
"Materials Data on ScPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1285563. https://www.osti.gov/servlets/purl/1285563. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1285563,
title = {Materials Data on ScPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {ScPS4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ScPS4 sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded to seven S2- atoms to form distorted ScS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent ScS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Sc–S bond distances ranging from 2.56–2.81 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ScS7 pentagonal bipyramid and edges with three equivalent ScS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sc3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom.},
doi = {10.17188/1285563},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}