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Title: Materials Data on Mn3BPO10 by Materials Project

Abstract

Mn3BPO10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.41 Å. In the second Mn4+ site, Mn4+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with two equivalent PO4 tetrahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.84–2.34 Å. B3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.29–1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mn4+, one B3+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometrymore » to two equivalent Mn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn4+ and one O2- atom. The O–O bond length is 2.54 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn4+ and one O2- atom. The O–O bond length is 2.47 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one B3+ and four O2- atoms.« less

Publication Date:
Other Number(s):
mp-1212109
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; Mn3BPO10; B-Mn-O-P
OSTI Identifier:
1655983
DOI:
https://doi.org/10.17188/1655983

Citation Formats

The Materials Project. Materials Data on Mn3BPO10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655983.
The Materials Project. Materials Data on Mn3BPO10 by Materials Project. United States. doi:https://doi.org/10.17188/1655983
The Materials Project. 2019. "Materials Data on Mn3BPO10 by Materials Project". United States. doi:https://doi.org/10.17188/1655983. https://www.osti.gov/servlets/purl/1655983. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1655983,
title = {Materials Data on Mn3BPO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3BPO10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.41 Å. In the second Mn4+ site, Mn4+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with two equivalent PO4 tetrahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.84–2.34 Å. B3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.29–1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mn4+, one B3+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn4+ and one O2- atom. The O–O bond length is 2.54 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn4+ and one O2- atom. The O–O bond length is 2.47 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one B3+ and four O2- atoms.},
doi = {10.17188/1655983},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}