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Title: Materials Data on Sr8CaCu4(ReO8)3 by Materials Project

Abstract

Sr8CaCu4(ReO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ReO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.08 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.18 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (1.91 Å) Re–O bond length. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and facesmore » with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.07 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent ReO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.13 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+, one Ca2+, and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re7+, and one Cu+2.25+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted face and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-21652
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; Sr8CaCu4(ReO8)3; Ca-Cu-O-Re-Sr
OSTI Identifier:
1197080
DOI:
https://doi.org/10.17188/1197080

Citation Formats

The Materials Project. Materials Data on Sr8CaCu4(ReO8)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197080.
The Materials Project. Materials Data on Sr8CaCu4(ReO8)3 by Materials Project. United States. doi:https://doi.org/10.17188/1197080
The Materials Project. 2020. "Materials Data on Sr8CaCu4(ReO8)3 by Materials Project". United States. doi:https://doi.org/10.17188/1197080. https://www.osti.gov/servlets/purl/1197080. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1197080,
title = {Materials Data on Sr8CaCu4(ReO8)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr8CaCu4(ReO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ReO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.08 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.18 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (1.91 Å) Re–O bond length. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.07 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent ReO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.13 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+, one Ca2+, and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re7+, and one Cu+2.25+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted face and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1197080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}