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Title: Materials Data on ScMn2O5 by Materials Project

Abstract

ScMn2O5 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.02–2.21 Å. Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent Mn+3.50+ atoms to form a mixture of edge and corner-sharing OScMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Mn+3.50+ atoms to form distorted OSc2Mn2 trigonal pyramids that share corners with four OSc2Mn2 trigonal pyramids and edges with four equivalent OScMn3 trigonal pyramids.

Publication Date:
Other Number(s):
mp-770412
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:
1299768
DOI:
10.17188/1299768

Citation Formats

The Materials Project. Materials Data on ScMn2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299768.
The Materials Project. Materials Data on ScMn2O5 by Materials Project. United States. doi:10.17188/1299768.
The Materials Project. 2020. "Materials Data on ScMn2O5 by Materials Project". United States. doi:10.17188/1299768. https://www.osti.gov/servlets/purl/1299768. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1299768,
title = {Materials Data on ScMn2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {ScMn2O5 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.02–2.21 Å. Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent Mn+3.50+ atoms to form a mixture of edge and corner-sharing OScMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Mn+3.50+ atoms to form distorted OSc2Mn2 trigonal pyramids that share corners with four OSc2Mn2 trigonal pyramids and edges with four equivalent OScMn3 trigonal pyramids.},
doi = {10.17188/1299768},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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