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Title: Materials Data on CrH14N4Cl3O by Materials Project

Abstract

CrN4H14OCl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CrN4H14OCl3 clusters. Cr3+ is bonded in an octahedral geometry to four N3-, one O2-, and one Cl1- atom. There are one shorter (2.09 Å) and three longer (2.10 Å) Cr–N bond lengths. The Cr–O bond length is 2.08 Å. The Cr–Cl bond length is 2.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to onemore » O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.10 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.« less

Publication Date:
Other Number(s):
mp-743528
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; CrH14N4Cl3O; Cl-Cr-H-N-O
OSTI Identifier:
1287984
DOI:
https://doi.org/10.17188/1287984

Citation Formats

The Materials Project. Materials Data on CrH14N4Cl3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287984.
The Materials Project. Materials Data on CrH14N4Cl3O by Materials Project. United States. doi:https://doi.org/10.17188/1287984
The Materials Project. 2020. "Materials Data on CrH14N4Cl3O by Materials Project". United States. doi:https://doi.org/10.17188/1287984. https://www.osti.gov/servlets/purl/1287984. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287984,
title = {Materials Data on CrH14N4Cl3O by Materials Project},
author = {The Materials Project},
abstractNote = {CrN4H14OCl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CrN4H14OCl3 clusters. Cr3+ is bonded in an octahedral geometry to four N3-, one O2-, and one Cl1- atom. There are one shorter (2.09 Å) and three longer (2.10 Å) Cr–N bond lengths. The Cr–O bond length is 2.08 Å. The Cr–Cl bond length is 2.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.10 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.},
doi = {10.17188/1287984},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}