Materials Data on CsGdSiS4 by Materials Project
Abstract
CsGdSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.86 Å. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with two equivalent GdS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent GdS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Gd–S bond distances ranging from 2.81–3.02 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one GdS7 pentagonal bipyramid and edges with three equivalent GdS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Gd3+, andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-630711
- 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; CsGdSiS4; Cs-Gd-S-Si
- OSTI Identifier:
- 1278994
- DOI:
- https://doi.org/10.17188/1278994
Citation Formats
The Materials Project. Materials Data on CsGdSiS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278994.
The Materials Project. Materials Data on CsGdSiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1278994
The Materials Project. 2020.
"Materials Data on CsGdSiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1278994. https://www.osti.gov/servlets/purl/1278994. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1278994,
title = {Materials Data on CsGdSiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsGdSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.86 Å. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with two equivalent GdS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent GdS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Gd–S bond distances ranging from 2.81–3.02 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one GdS7 pentagonal bipyramid and edges with three equivalent GdS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Gd3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Gd3+, and one Si4+ atom.},
doi = {10.17188/1278994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}