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Title: Materials Data on CaSmCoO4 by Materials Project

Abstract

CaSmCoO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.67 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.67 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Co–O bond distances ranging from 1.91–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Sm3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Sm3+, and one Co3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Sm3+, and one Co3+ atom to form distorted corner-sharing OCa2Sm2Co square pyramids.

Publication Date:
Other Number(s):
mp-1227147
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; CaSmCoO4; Ca-Co-O-Sm
OSTI Identifier:
1662809
DOI:
https://doi.org/10.17188/1662809

Citation Formats

The Materials Project. Materials Data on CaSmCoO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662809.
The Materials Project. Materials Data on CaSmCoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1662809
The Materials Project. 2020. "Materials Data on CaSmCoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1662809. https://www.osti.gov/servlets/purl/1662809. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1662809,
title = {Materials Data on CaSmCoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSmCoO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.67 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.67 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Co–O bond distances ranging from 1.91–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Sm3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Sm3+, and one Co3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Sm3+, and one Co3+ atom to form distorted corner-sharing OCa2Sm2Co square pyramids.},
doi = {10.17188/1662809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}