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Title: Materials Data on Sr4CaCr5O15 by Materials Project

Abstract

Sr4CaCr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are three shorter (2.73 Å) and nine longer (2.74 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are nine shorter (2.74 Å) and three longer (2.75 Å) Sr–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent CaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are six shorter (2.72 Å) and six longer (2.74 Å) Ca–O bond lengths. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2-more » atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three equivalent CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.93 Å) and three longer (1.96 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.96 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.91 Å) and three longer (1.92 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms.« less

Publication Date:
Other Number(s):
mp-1218573
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; Sr4CaCr5O15; Ca-Cr-O-Sr
OSTI Identifier:
1662640
DOI:
https://doi.org/10.17188/1662640

Citation Formats

The Materials Project. Materials Data on Sr4CaCr5O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662640.
The Materials Project. Materials Data on Sr4CaCr5O15 by Materials Project. United States. doi:https://doi.org/10.17188/1662640
The Materials Project. 2020. "Materials Data on Sr4CaCr5O15 by Materials Project". United States. doi:https://doi.org/10.17188/1662640. https://www.osti.gov/servlets/purl/1662640. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1662640,
title = {Materials Data on Sr4CaCr5O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4CaCr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are three shorter (2.73 Å) and nine longer (2.74 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are nine shorter (2.74 Å) and three longer (2.75 Å) Sr–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent CaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are six shorter (2.72 Å) and six longer (2.74 Å) Ca–O bond lengths. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three equivalent CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.93 Å) and three longer (1.96 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.96 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.91 Å) and three longer (1.92 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms.},
doi = {10.17188/1662640},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}