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Title: Materials Data on Cr3P2H40(C8O5)2 by Materials Project

Abstract

Cr3O10(CH3)8(P(CH2)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two methane molecules; eight phosphonium, tetramethyl- molecules; and four Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.74 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the fifth O2- site,more » O2- is bonded in a bent 120 degrees geometry to two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196309
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; Cr3P2H40(C8O5)2; C-Cr-H-O-P
OSTI Identifier:
1740103
DOI:
https://doi.org/10.17188/1740103

Citation Formats

The Materials Project. Materials Data on Cr3P2H40(C8O5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1740103.
The Materials Project. Materials Data on Cr3P2H40(C8O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740103
The Materials Project. 2019. "Materials Data on Cr3P2H40(C8O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740103. https://www.osti.gov/servlets/purl/1740103. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1740103,
title = {Materials Data on Cr3P2H40(C8O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3O10(CH3)8(P(CH2)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two methane molecules; eight phosphonium, tetramethyl- molecules; and four Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.74 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom.},
doi = {10.17188/1740103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}