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Title: Materials Data on Cr3PC by Materials Project

Abstract

Cr3PC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 5-coordinate geometry to two equivalent C4- and three equivalent P3- atoms. Both Cr–C bond lengths are 2.00 Å. There are two shorter (2.40 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and two equivalent P3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–P bond lengths are 2.33 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 36°. P3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.

Publication Date:
Other Number(s):
mp-1078492
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; Cr3PC; C-Cr-P
OSTI Identifier:
1753669
DOI:
https://doi.org/10.17188/1753669

Citation Formats

The Materials Project. Materials Data on Cr3PC by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753669.
The Materials Project. Materials Data on Cr3PC by Materials Project. United States. doi:https://doi.org/10.17188/1753669
The Materials Project. 2020. "Materials Data on Cr3PC by Materials Project". United States. doi:https://doi.org/10.17188/1753669. https://www.osti.gov/servlets/purl/1753669. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753669,
title = {Materials Data on Cr3PC by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3PC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 5-coordinate geometry to two equivalent C4- and three equivalent P3- atoms. Both Cr–C bond lengths are 2.00 Å. There are two shorter (2.40 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and two equivalent P3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–P bond lengths are 2.33 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 36°. P3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.},
doi = {10.17188/1753669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}