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Title: Materials Data on CoBP2HPbO9 by Materials Project

Abstract

CoBPbP2HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra and a cornercornermore » with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, two equivalent Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, two equivalent Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, two equivalent Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1193243
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; CoBP2HPbO9; B-Co-H-O-P-Pb
OSTI Identifier:
1675632
DOI:
https://doi.org/10.17188/1675632

Citation Formats

The Materials Project. Materials Data on CoBP2HPbO9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1675632.
The Materials Project. Materials Data on CoBP2HPbO9 by Materials Project. United States. doi:https://doi.org/10.17188/1675632
The Materials Project. 2019. "Materials Data on CoBP2HPbO9 by Materials Project". United States. doi:https://doi.org/10.17188/1675632. https://www.osti.gov/servlets/purl/1675632. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1675632,
title = {Materials Data on CoBP2HPbO9 by Materials Project},
author = {The Materials Project},
abstractNote = {CoBPbP2HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, two equivalent Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, two equivalent Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, two equivalent Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom.},
doi = {10.17188/1675632},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}