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Title: Materials Data on Mn2BeO4 by Materials Project

Abstract

BeMn2O4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six MnO6 octahedra and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Be–O bond distances ranging from 1.60–1.71 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent BeO4 tetrahedra, edges with four MnO6 octahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Mn–O bond distances ranging from 1.97–2.04 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight MnO6 octahedra, corners with four equivalent BeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Mn–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Mn3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-770881
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; Mn2BeO4; Be-Mn-O
OSTI Identifier:
1268509
DOI:
10.17188/1268509

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn2BeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268509.
Persson, Kristin, & Project, Materials. Materials Data on Mn2BeO4 by Materials Project. United States. doi:10.17188/1268509.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn2BeO4 by Materials Project". United States. doi:10.17188/1268509. https://www.osti.gov/servlets/purl/1268509. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268509,
title = {Materials Data on Mn2BeO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BeMn2O4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six MnO6 octahedra and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Be–O bond distances ranging from 1.60–1.71 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent BeO4 tetrahedra, edges with four MnO6 octahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Mn–O bond distances ranging from 1.97–2.04 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight MnO6 octahedra, corners with four equivalent BeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Mn–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Mn3+ atoms.},
doi = {10.17188/1268509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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