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Title: Materials Data on CoPH4ClO3 by Materials Project

Abstract

CoPH4O3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CoPH4O3Cl sheets oriented in the (0, 0, 1) direction. Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form CoCl2O4 octahedra that share corners with two equivalent CoCl2O4 octahedra, corners with three equivalent PH2O2 tetrahedra, and an edgeedge with one CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Co–O bond distances ranging from 2.09–2.16 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Co–Cl bond lengths. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent CoCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O2-more » and one Cl1- atom. The H–O bond length is 0.98 Å. The H–Cl bond length is 2.34 Å. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. Cl1- is bonded in a distorted T-shaped geometry to two equivalent Co2+ and one H atom.« less

Authors:
Publication Date:
Other Number(s):
mp-744605
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; CoPH4ClO3; Cl-Co-H-O-P
OSTI Identifier:
1288287
DOI:
https://doi.org/10.17188/1288287

Citation Formats

The Materials Project. Materials Data on CoPH4ClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288287.
The Materials Project. Materials Data on CoPH4ClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1288287
The Materials Project. 2020. "Materials Data on CoPH4ClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1288287. https://www.osti.gov/servlets/purl/1288287. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288287,
title = {Materials Data on CoPH4ClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CoPH4O3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CoPH4O3Cl sheets oriented in the (0, 0, 1) direction. Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form CoCl2O4 octahedra that share corners with two equivalent CoCl2O4 octahedra, corners with three equivalent PH2O2 tetrahedra, and an edgeedge with one CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Co–O bond distances ranging from 2.09–2.16 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Co–Cl bond lengths. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent CoCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.98 Å. The H–Cl bond length is 2.34 Å. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. Cl1- is bonded in a distorted T-shaped geometry to two equivalent Co2+ and one H atom.},
doi = {10.17188/1288287},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}