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Title: Materials Data on Mn3(PO7)2 by Materials Project

Abstract

Mn3(PO7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.09 Å. In the third Mn6+ site, Mn6+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.61–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with fourmore » MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203802
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; Mn3(PO7)2; Mn-O-P
OSTI Identifier:
1751784
DOI:
https://doi.org/10.17188/1751784

Citation Formats

The Materials Project. Materials Data on Mn3(PO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751784.
The Materials Project. Materials Data on Mn3(PO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1751784
The Materials Project. 2020. "Materials Data on Mn3(PO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1751784. https://www.osti.gov/servlets/purl/1751784. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1751784,
title = {Materials Data on Mn3(PO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3(PO7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.09 Å. In the third Mn6+ site, Mn6+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.61–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn6+ atom.},
doi = {10.17188/1751784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}