skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on MnP2O5 by Materials Project

Abstract

MnP2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.26 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.62–2.13 Å. There are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the fourth P4+ site, P4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.54more » Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P4+ atom.« less

Publication Date:
Other Number(s):
mp-1200077
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; MnP2O5; Mn-O-P
OSTI Identifier:
1672782
DOI:
https://doi.org/10.17188/1672782

Citation Formats

The Materials Project. Materials Data on MnP2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672782.
The Materials Project. Materials Data on MnP2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1672782
The Materials Project. 2020. "Materials Data on MnP2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1672782. https://www.osti.gov/servlets/purl/1672782. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1672782,
title = {Materials Data on MnP2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {MnP2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.26 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.62–2.13 Å. There are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the fourth P4+ site, P4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P4+ atom.},
doi = {10.17188/1672782},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}