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Title: Materials Data on MnBiO3 by Materials Project

Abstract

BiMnO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.99–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.78 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.92 Å. There aremore » six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two Mn3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OMn2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1194603
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; MnBiO3; Bi-Mn-O
OSTI Identifier:
1738689
DOI:
https://doi.org/10.17188/1738689

Citation Formats

The Materials Project. Materials Data on MnBiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738689.
The Materials Project. Materials Data on MnBiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1738689
The Materials Project. 2020. "Materials Data on MnBiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1738689. https://www.osti.gov/servlets/purl/1738689. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1738689,
title = {Materials Data on MnBiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BiMnO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.99–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.78 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two Mn3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OMn2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms.},
doi = {10.17188/1738689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}