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Title: Materials Data on SrCa4(FeO2)5 by Materials Project

Abstract

SrCa4(FeO2)5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.58 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.59 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe2+ atomsmore » to form a mixture of edge, corner, and face-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Fe2+ atoms to form OCa4Fe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.« less

Publication Date:
Other Number(s):
mp-1218122
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; SrCa4(FeO2)5; Ca-Fe-O-Sr
OSTI Identifier:
1685934
DOI:
https://doi.org/10.17188/1685934

Citation Formats

The Materials Project. Materials Data on SrCa4(FeO2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685934.
The Materials Project. Materials Data on SrCa4(FeO2)5 by Materials Project. United States. doi:https://doi.org/10.17188/1685934
The Materials Project. 2020. "Materials Data on SrCa4(FeO2)5 by Materials Project". United States. doi:https://doi.org/10.17188/1685934. https://www.osti.gov/servlets/purl/1685934. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685934,
title = {Materials Data on SrCa4(FeO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCa4(FeO2)5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.58 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.59 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Fe2+ atoms to form OCa4Fe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four equivalent OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.},
doi = {10.17188/1685934},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}