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Title: Materials Data on Co2P2H4PbO10 by Materials Project

Abstract

Co2PbP2H4O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.26 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.99 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 four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedramore » tilt angles range from 47–54°. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co2+ and two H1+ atoms to form distorted corner-sharing OCo2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Co2+ and two H1+ atoms to form distorted corner-sharing OCo2H2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pb2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1201187
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; Co2P2H4PbO10; Co-H-O-P-Pb
OSTI Identifier:
1676755
DOI:
https://doi.org/10.17188/1676755

Citation Formats

The Materials Project. Materials Data on Co2P2H4PbO10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676755.
The Materials Project. Materials Data on Co2P2H4PbO10 by Materials Project. United States. doi:https://doi.org/10.17188/1676755
The Materials Project. 2019. "Materials Data on Co2P2H4PbO10 by Materials Project". United States. doi:https://doi.org/10.17188/1676755. https://www.osti.gov/servlets/purl/1676755. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676755,
title = {Materials Data on Co2P2H4PbO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Co2PbP2H4O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.26 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.99 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 four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co2+ and two H1+ atoms to form distorted corner-sharing OCo2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Co2+ and two H1+ atoms to form distorted corner-sharing OCo2H2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pb2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom.},
doi = {10.17188/1676755},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}