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Title: Materials Data on Co3(P2O7)2 by Materials Project

Abstract

Co3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.40 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two CoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Co–O bond distances ranging from 1.85–2.32 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.34 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are amore » spread of Co–O bond distances ranging from 1.89–2.14 Å. There are four 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–68°. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Co+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Co+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Co+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Co+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-767437
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; Co3(P2O7)2; Co-O-P
OSTI Identifier:
1297599
DOI:
https://doi.org/10.17188/1297599

Citation Formats

The Materials Project. Materials Data on Co3(P2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297599.
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The Materials Project. Materials Data on Co3(P2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1297599
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The Materials Project. 2020. "Materials Data on Co3(P2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1297599. https://www.osti.gov/servlets/purl/1297599. Pub date:Fri May 01 00:00:00 EDT 2020
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@article{osti_1297599,
title = {Materials Data on Co3(P2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Co3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.40 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two CoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Co–O bond distances ranging from 1.85–2.32 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.34 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.14 Å. There are four 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–68°. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Co+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Co+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Co+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Co+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1297599},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1297599
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