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Title: Materials Data on SrCa3(RuO4)2 by Materials Project

Abstract

SrCa3(RuO4)2 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.69 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ru–O bond distances ranging from 1.97–2.08 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ru–O bond distances rangingmore » from 1.95–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Ru4+ atom to form OSrCa4Ru octahedra that share corners with five OSrCa4Ru octahedra, corners with four equivalent OCa2Ru2 tetrahedra, edges with eight OSrCa4Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Ca2+ and one Ru4+ atom to form distorted OCa5Ru octahedra that share corners with five OSr4CaRu octahedra, corners with two equivalent OCa2Ru2 tetrahedra, and edges with eight OCa5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Ru4+ atom to form OSr4CaRu octahedra that share corners with five OCa5Ru octahedra, corners with two equivalent OCa2Ru2 tetrahedra, and edges with eight OSrCa4Ru octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Ru4+ atom to form OCa5Ru octahedra that share corners with five OSrCa4Ru octahedra, corners with four equivalent OCa2Ru2 tetrahedra, edges with eight OCa5Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two equivalent Ru4+ atoms to form distorted OCa2Ru2 tetrahedra that share corners with six OSrCa4Ru octahedra, corners with six equivalent OCa2Ru2 tetrahedra, edges with four OSrCa4Ru octahedra, and an edgeedge with one OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°.« less

Publication Date:
Other Number(s):
mp-1218458
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; SrCa3(RuO4)2; Ca-O-Ru-Sr
OSTI Identifier:
1663896
DOI:
https://doi.org/10.17188/1663896

Citation Formats

The Materials Project. Materials Data on SrCa3(RuO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663896.
The Materials Project. Materials Data on SrCa3(RuO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663896
The Materials Project. 2020. "Materials Data on SrCa3(RuO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663896. https://www.osti.gov/servlets/purl/1663896. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1663896,
title = {Materials Data on SrCa3(RuO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCa3(RuO4)2 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.69 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ru–O bond distances ranging from 1.97–2.08 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ru–O bond distances ranging from 1.95–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Ru4+ atom to form OSrCa4Ru octahedra that share corners with five OSrCa4Ru octahedra, corners with four equivalent OCa2Ru2 tetrahedra, edges with eight OSrCa4Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Ca2+ and one Ru4+ atom to form distorted OCa5Ru octahedra that share corners with five OSr4CaRu octahedra, corners with two equivalent OCa2Ru2 tetrahedra, and edges with eight OCa5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Ru4+ atom to form OSr4CaRu octahedra that share corners with five OCa5Ru octahedra, corners with two equivalent OCa2Ru2 tetrahedra, and edges with eight OSrCa4Ru octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Ru4+ atom to form OCa5Ru octahedra that share corners with five OSrCa4Ru octahedra, corners with four equivalent OCa2Ru2 tetrahedra, edges with eight OCa5Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two equivalent Ru4+ atoms to form distorted OCa2Ru2 tetrahedra that share corners with six OSrCa4Ru octahedra, corners with six equivalent OCa2Ru2 tetrahedra, edges with four OSrCa4Ru octahedra, and an edgeedge with one OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°.},
doi = {10.17188/1663896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}