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Title: Materials Data on Mn2PO5 by Materials Project

Abstract

Mn2PO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.44 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Mn–O bond distances ranging from 1.99–2.15 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.50+ and onemore » P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-770547
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; Mn2PO5; Mn-O-P
OSTI Identifier:
1299864
DOI:
10.17188/1299864

Citation Formats

The Materials Project. Materials Data on Mn2PO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299864.
The Materials Project. Materials Data on Mn2PO5 by Materials Project. United States. doi:10.17188/1299864.
The Materials Project. 2020. "Materials Data on Mn2PO5 by Materials Project". United States. doi:10.17188/1299864. https://www.osti.gov/servlets/purl/1299864. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1299864,
title = {Materials Data on Mn2PO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2PO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.44 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Mn–O bond distances ranging from 1.99–2.15 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom.},
doi = {10.17188/1299864},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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