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Title: Materials Data on Mn3FeP4 by Materials Project

Abstract

Mn3FeP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.23–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.38 Å. In the third Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. Theremore » are a spread of Mn–P bond distances ranging from 2.28–2.38 Å. Fe3+ is bonded to six P+2.25- atoms to form distorted FeP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–P bond distances ranging from 2.24–2.35 Å. There are four inequivalent P+2.25- sites. In the first P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to five Mn2+ and one Fe3+ atom. In the second P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to five Mn2+ and one Fe3+ atom. In the third P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Fe3+ atoms. In the fourth P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-1221749
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; Mn3FeP4; Fe-Mn-P
OSTI Identifier:
1684505
DOI:
https://doi.org/10.17188/1684505

Citation Formats

The Materials Project. Materials Data on Mn3FeP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684505.
The Materials Project. Materials Data on Mn3FeP4 by Materials Project. United States. doi:https://doi.org/10.17188/1684505
The Materials Project. 2020. "Materials Data on Mn3FeP4 by Materials Project". United States. doi:https://doi.org/10.17188/1684505. https://www.osti.gov/servlets/purl/1684505. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1684505,
title = {Materials Data on Mn3FeP4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3FeP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.23–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.38 Å. In the third Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.38 Å. Fe3+ is bonded to six P+2.25- atoms to form distorted FeP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–P bond distances ranging from 2.24–2.35 Å. There are four inequivalent P+2.25- sites. In the first P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to five Mn2+ and one Fe3+ atom. In the second P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to five Mn2+ and one Fe3+ atom. In the third P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Fe3+ atoms. In the fourth P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1684505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}