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Title: Materials Data on CsP7 by Materials Project

Abstract

CsP7 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten P+0.14- atoms. There are a spread of Cs–P bond distances ranging from 3.72–4.10 Å. There are seven inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.22 Å) and two longer (2.25 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded in a distorted see-saw-like geometry to one Cs1+ and three P+0.14- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to three P+0.14- atoms. There are one shorter (2.15 Å) and one longer (2.22 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.14 Å) and one longer (2.25 Å) P–P bond lengths. In the fifth P+0.14- site, P+0.14- is bonded to two equivalent Cs1+ and two P+0.14- atoms to form corner-sharing PCs2P2 tetrahedra. In the sixth P+0.14-more » site, P+0.14- is bonded in a distorted see-saw-like geometry to one Cs1+ and three P+0.14- atoms. In the seventh P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms.« less

Publication Date:
Other Number(s):
mp-1213206
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsP7; Cs-P
OSTI Identifier:
1724722
DOI:
https://doi.org/10.17188/1724722

Citation Formats

The Materials Project. Materials Data on CsP7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724722.
The Materials Project. Materials Data on CsP7 by Materials Project. United States. doi:https://doi.org/10.17188/1724722
The Materials Project. 2020. "Materials Data on CsP7 by Materials Project". United States. doi:https://doi.org/10.17188/1724722. https://www.osti.gov/servlets/purl/1724722. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1724722,
title = {Materials Data on CsP7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsP7 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten P+0.14- atoms. There are a spread of Cs–P bond distances ranging from 3.72–4.10 Å. There are seven inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.22 Å) and two longer (2.25 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded in a distorted see-saw-like geometry to one Cs1+ and three P+0.14- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to three P+0.14- atoms. There are one shorter (2.15 Å) and one longer (2.22 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms. There are one shorter (2.14 Å) and one longer (2.25 Å) P–P bond lengths. In the fifth P+0.14- site, P+0.14- is bonded to two equivalent Cs1+ and two P+0.14- atoms to form corner-sharing PCs2P2 tetrahedra. In the sixth P+0.14- site, P+0.14- is bonded in a distorted see-saw-like geometry to one Cs1+ and three P+0.14- atoms. In the seventh P+0.14- site, P+0.14- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three P+0.14- atoms.},
doi = {10.17188/1724722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}