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Title: Materials Data on Mn4P7O24 by Materials Project

Abstract

(Mn4(PO3)7)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six water molecules and one Mn4(PO3)7 ribbon oriented in the (1, 2, 1) direction. In the Mn4(PO3)7 ribbon, there are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.06–1.94 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.09–2.07 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.35–1.96 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.24–2.49 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–1.89 Å. In the second P5+ site, P5+ is bonded in a distortedmore » bent 120 degrees geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.13 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.18–2.36 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.31 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.62–2.36 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.39–2.32 Å. In the seventh P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.99 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn+3.25+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.25+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.25+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+3.25+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.46 Å. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn+3.25+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.25+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn+3.25+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+3.25+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+3.25+, one P5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn+3.25+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-540414
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; Mn4P7O24; Mn-O-P
OSTI Identifier:
1263953
DOI:
https://doi.org/10.17188/1263953

Citation Formats

The Materials Project. Materials Data on Mn4P7O24 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1263953.
The Materials Project. Materials Data on Mn4P7O24 by Materials Project. United States. doi:https://doi.org/10.17188/1263953
The Materials Project. 2015. "Materials Data on Mn4P7O24 by Materials Project". United States. doi:https://doi.org/10.17188/1263953. https://www.osti.gov/servlets/purl/1263953. Pub date:Fri Feb 20 00:00:00 EST 2015
@article{osti_1263953,
title = {Materials Data on Mn4P7O24 by Materials Project},
author = {The Materials Project},
abstractNote = {(Mn4(PO3)7)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six water molecules and one Mn4(PO3)7 ribbon oriented in the (1, 2, 1) direction. In the Mn4(PO3)7 ribbon, there are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.06–1.94 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.09–2.07 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.35–1.96 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.24–2.49 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–1.89 Å. In the second P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.13 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.18–2.36 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.31 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.62–2.36 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.39–2.32 Å. In the seventh P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.99 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn+3.25+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.25+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.25+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+3.25+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.46 Å. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn+3.25+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.25+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn+3.25+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+3.25+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+3.25+, one P5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn+3.25+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.25+ and one P5+ atom.},
doi = {10.17188/1263953},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {2}
}