DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on RePCl8O by Materials Project

Abstract

RePOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four RePOCl8 clusters. Re5+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Re–O bond length is 2.17 Å. There are a spread of Re–Cl bond distances ranging from 2.25–2.35 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReCl5O octahedra. The corner-sharing octahedral tilt angles are 36°. The P–O bond length is 1.50 Å. All P–Cl bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Re5+ and one P5+ 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 Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ 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-bondmore » geometry to one Re5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-554317
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; RePCl8O; Cl-O-P-Re
OSTI Identifier:
1267849
DOI:
https://doi.org/10.17188/1267849

Citation Formats

The Materials Project. Materials Data on RePCl8O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267849.
The Materials Project. Materials Data on RePCl8O by Materials Project. United States. doi:https://doi.org/10.17188/1267849
The Materials Project. 2020. "Materials Data on RePCl8O by Materials Project". United States. doi:https://doi.org/10.17188/1267849. https://www.osti.gov/servlets/purl/1267849. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1267849,
title = {Materials Data on RePCl8O by Materials Project},
author = {The Materials Project},
abstractNote = {RePOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four RePOCl8 clusters. Re5+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Re–O bond length is 2.17 Å. There are a spread of Re–Cl bond distances ranging from 2.25–2.35 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReCl5O octahedra. The corner-sharing octahedral tilt angles are 36°. The P–O bond length is 1.50 Å. All P–Cl bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Re5+ and one P5+ 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 Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ 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 Re5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom.},
doi = {10.17188/1267849},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}