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Title: Materials Data on Mn2PO5 by Materials Project

Abstract

Mn2PO5 crystallizes in the orthorhombic Pnma 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 MnO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–73°. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded inmore » a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms.« less

Publication Date:
Other Number(s):
mp-770538
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:
1299855
DOI:
10.17188/1299855

Citation Formats

The Materials Project. Materials Data on Mn2PO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299855.
The Materials Project. Materials Data on Mn2PO5 by Materials Project. United States. doi:10.17188/1299855.
The Materials Project. 2020. "Materials Data on Mn2PO5 by Materials Project". United States. doi:10.17188/1299855. https://www.osti.gov/servlets/purl/1299855. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1299855,
title = {Materials Data on Mn2PO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2PO5 crystallizes in the orthorhombic Pnma 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 MnO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–73°. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms.},
doi = {10.17188/1299855},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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