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Title: Materials Data on ScRhO3 by Materials Project

Abstract

ScRhO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.38 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.38 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are four shorter (2.05 Å) and two longer (2.09 Å) Rh–O bond lengths. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Rh–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OSc2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded to twomore » Sc3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OSc2Rh2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Rh3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Rh3+ atoms.« less

Publication Date:
Other Number(s):
mp-1188449
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; ScRhO3; O-Rh-Sc
OSTI Identifier:
1747122
DOI:
https://doi.org/10.17188/1747122

Citation Formats

The Materials Project. Materials Data on ScRhO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747122.
The Materials Project. Materials Data on ScRhO3 by Materials Project. United States. doi:https://doi.org/10.17188/1747122
The Materials Project. 2020. "Materials Data on ScRhO3 by Materials Project". United States. doi:https://doi.org/10.17188/1747122. https://www.osti.gov/servlets/purl/1747122. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1747122,
title = {Materials Data on ScRhO3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScRhO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.38 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.38 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are four shorter (2.05 Å) and two longer (2.09 Å) Rh–O bond lengths. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Rh–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OSc2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded to two Sc3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OSc2Rh2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Rh3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Rh3+ atoms.},
doi = {10.17188/1747122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}