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Title: Materials Data on ScMn2O5 by Materials Project

Abstract

ScMn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.18–2.53 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry tomore » three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent Mn+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-773517
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; ScMn2O5; Mn-O-Sc
OSTI Identifier:
1301930
DOI:
10.17188/1301930

Citation Formats

The Materials Project. Materials Data on ScMn2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301930.
The Materials Project. Materials Data on ScMn2O5 by Materials Project. United States. doi:10.17188/1301930.
The Materials Project. 2020. "Materials Data on ScMn2O5 by Materials Project". United States. doi:10.17188/1301930. https://www.osti.gov/servlets/purl/1301930. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1301930,
title = {Materials Data on ScMn2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {ScMn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.18–2.53 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent Mn+3.50+ atoms.},
doi = {10.17188/1301930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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