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Title: Materials Data on ReP(Cl2O)3 by Materials Project

Abstract

ReP(OCl2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReP(OCl2)3 clusters. Re7+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Re–O bond distances ranging from 1.71–2.43 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.39 Å. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1-more » site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.« less

Publication Date:
Other Number(s):
mp-572794
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; ReP(Cl2O)3; Cl-O-P-Re
OSTI Identifier:
1276434
DOI:
10.17188/1276434

Citation Formats

The Materials Project. Materials Data on ReP(Cl2O)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276434.
The Materials Project. Materials Data on ReP(Cl2O)3 by Materials Project. United States. doi:10.17188/1276434.
The Materials Project. 2020. "Materials Data on ReP(Cl2O)3 by Materials Project". United States. doi:10.17188/1276434. https://www.osti.gov/servlets/purl/1276434. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1276434,
title = {Materials Data on ReP(Cl2O)3 by Materials Project},
author = {The Materials Project},
abstractNote = {ReP(OCl2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReP(OCl2)3 clusters. Re7+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Re–O bond distances ranging from 1.71–2.43 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.39 Å. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.},
doi = {10.17188/1276434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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