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Title: Materials Data on Mn2PO5 by Materials Project

Abstract

Mn2PO5 crystallizes in the triclinic P-1 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 distorted MnO6 octahedra that share a cornercorner with one MnO5 square pyramid, corners with four equivalent PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.48 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three equivalent PO4 tetrahedra, edges with three equivalent MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–O bond distances ranging from 2.07–2.22 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 MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded to four Mn+2.50+ atoms to form distorted edge-sharing OMn4 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two 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. In the fifth 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-770532
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:
1299849
DOI:
10.17188/1299849

Citation Formats

The Materials Project. Materials Data on Mn2PO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299849.
The Materials Project. Materials Data on Mn2PO5 by Materials Project. United States. doi:10.17188/1299849.
The Materials Project. 2020. "Materials Data on Mn2PO5 by Materials Project". United States. doi:10.17188/1299849. https://www.osti.gov/servlets/purl/1299849. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1299849,
title = {Materials Data on Mn2PO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2PO5 crystallizes in the triclinic P-1 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 distorted MnO6 octahedra that share a cornercorner with one MnO5 square pyramid, corners with four equivalent PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.48 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three equivalent PO4 tetrahedra, edges with three equivalent MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–O bond distances ranging from 2.07–2.22 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 MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded to four Mn+2.50+ atoms to form distorted edge-sharing OMn4 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two 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. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom.},
doi = {10.17188/1299849},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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