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Title: Materials Data on FeH2Cl5O3 by Materials Project

Abstract

FeH2O3Cl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeH2O3Cl5 clusters. Fe is bonded in a 6-coordinate geometry to one O and five Cl atoms. The Fe–O bond length is 1.92 Å. There are a spread of Fe–Cl bond distances ranging from 2.29–2.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one H and one Cl atom. The O–Cl bond length is 2.30 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent O atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Fe atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-735518
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; FeH2Cl5O3; Cl-Fe-H-O
OSTI Identifier:
1287804
DOI:
10.17188/1287804

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on FeH2Cl5O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287804.
Persson, Kristin, & Project, Materials. Materials Data on FeH2Cl5O3 by Materials Project. United States. doi:10.17188/1287804.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on FeH2Cl5O3 by Materials Project". United States. doi:10.17188/1287804. https://www.osti.gov/servlets/purl/1287804. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287804,
title = {Materials Data on FeH2Cl5O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {FeH2O3Cl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeH2O3Cl5 clusters. Fe is bonded in a 6-coordinate geometry to one O and five Cl atoms. The Fe–O bond length is 1.92 Å. There are a spread of Fe–Cl bond distances ranging from 2.29–2.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one H and one Cl atom. The O–Cl bond length is 2.30 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent O atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Fe atom.},
doi = {10.17188/1287804},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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