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Title: Materials Data on CrH12N3O8 by Materials Project

Abstract

(NH4)3CrO8 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four CrH8(NO4)2 clusters. In each CrH8(NO4)2 cluster, Cr5+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.70 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- ismore » bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one H1+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1194835
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; CrH12N3O8; Cr-H-N-O
OSTI Identifier:
1707441
DOI:
https://doi.org/10.17188/1707441

Citation Formats

The Materials Project. Materials Data on CrH12N3O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707441.
The Materials Project. Materials Data on CrH12N3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1707441
The Materials Project. 2019. "Materials Data on CrH12N3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1707441. https://www.osti.gov/servlets/purl/1707441. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707441,
title = {Materials Data on CrH12N3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)3CrO8 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four CrH8(NO4)2 clusters. In each CrH8(NO4)2 cluster, Cr5+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.70 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one H1+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom.},
doi = {10.17188/1707441},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}