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Title: Materials Data on Co3P2(H2O3)4 by Materials Project

Abstract

Co3P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+more » is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204587
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; Co3P2(H2O3)4; Co-H-O-P
OSTI Identifier:
1739057
DOI:
https://doi.org/10.17188/1739057

Citation Formats

The Materials Project. Materials Data on Co3P2(H2O3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1739057.
The Materials Project. Materials Data on Co3P2(H2O3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1739057
The Materials Project. 2020. "Materials Data on Co3P2(H2O3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1739057. https://www.osti.gov/servlets/purl/1739057. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1739057,
title = {Materials Data on Co3P2(H2O3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Co3P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.},
doi = {10.17188/1739057},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}