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Title: Materials Data on MgCo2(PO4)2 by Materials Project

Abstract

MgCo2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 2.00–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent CoO5 trigonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to twomore » equivalent Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one Co2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1222089
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; MgCo2(PO4)2; Co-Mg-O-P
OSTI Identifier:
1742142
DOI:
https://doi.org/10.17188/1742142

Citation Formats

The Materials Project. Materials Data on MgCo2(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742142.
The Materials Project. Materials Data on MgCo2(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1742142
The Materials Project. 2020. "Materials Data on MgCo2(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1742142. https://www.osti.gov/servlets/purl/1742142. Pub date:Wed Jun 03 00:00:00 EDT 2020
@article{osti_1742142,
title = {Materials Data on MgCo2(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCo2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 2.00–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent CoO5 trigonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one Co2+, and one P5+ atom.},
doi = {10.17188/1742142},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}