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Title: Materials Data on Cr3H8(NO5)2 by Materials Project

Abstract

(NH4)2Cr3O10 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.75 Å) Cr–O bond length. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifth O2- site, O2- is bonded inmore » a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.« less

Publication Date:
Other Number(s):
mp-602511
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; Cr3H8(NO5)2; Cr-H-N-O
OSTI Identifier:
1272786
DOI:
10.17188/1272786

Citation Formats

The Materials Project. Materials Data on Cr3H8(NO5)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1272786.
The Materials Project. Materials Data on Cr3H8(NO5)2 by Materials Project. United States. doi:10.17188/1272786.
The Materials Project. 2017. "Materials Data on Cr3H8(NO5)2 by Materials Project". United States. doi:10.17188/1272786. https://www.osti.gov/servlets/purl/1272786. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1272786,
title = {Materials Data on Cr3H8(NO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)2Cr3O10 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.75 Å) Cr–O bond length. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.},
doi = {10.17188/1272786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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