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Title: Materials Data on Mn2(PO3)5 by Materials Project

Abstract

Mn2(PO3)5 crystallizes in the monoclinic Pc 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 five O2- atoms to form distorted MnO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.17 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.19 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5 square pyramids and corners with two PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4more » tetrahedra that share corners with two MnO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1101491
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; Mn2(PO3)5; Mn-O-P
OSTI Identifier:
1705693
DOI:
https://doi.org/10.17188/1705693

Citation Formats

The Materials Project. Materials Data on Mn2(PO3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705693.
The Materials Project. Materials Data on Mn2(PO3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1705693
The Materials Project. 2020. "Materials Data on Mn2(PO3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1705693. https://www.osti.gov/servlets/purl/1705693. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705693,
title = {Materials Data on Mn2(PO3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2(PO3)5 crystallizes in the monoclinic Pc 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 five O2- atoms to form distorted MnO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.17 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.19 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5 square pyramids and corners with two PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom.},
doi = {10.17188/1705693},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}