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Title: Materials Data on Sr2VFeAsO3 by Materials Project

Abstract

Sr2VFeAsO3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.29 Å. All Sr–O bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.87 Å. V2+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. There are one shorter (2.00 Å) and four longer (2.03 Å) V–O bond lengths. Fe3+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent V2+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one V2+ atom to form a mixture of distorted edge and corner-sharingmore » OSr5V octahedra. The corner-sharing octahedral tilt angles are 8°.« less

Publication Date:
Other Number(s):
mp-1106248
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; Sr2VFeAsO3; As-Fe-O-Sr-V
OSTI Identifier:
1684486
DOI:
https://doi.org/10.17188/1684486

Citation Formats

The Materials Project. Materials Data on Sr2VFeAsO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684486.
The Materials Project. Materials Data on Sr2VFeAsO3 by Materials Project. United States. doi:https://doi.org/10.17188/1684486
The Materials Project. 2020. "Materials Data on Sr2VFeAsO3 by Materials Project". United States. doi:https://doi.org/10.17188/1684486. https://www.osti.gov/servlets/purl/1684486. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1684486,
title = {Materials Data on Sr2VFeAsO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2VFeAsO3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.29 Å. All Sr–O bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.87 Å. V2+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. There are one shorter (2.00 Å) and four longer (2.03 Å) V–O bond lengths. Fe3+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent V2+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one V2+ atom to form a mixture of distorted edge and corner-sharing OSr5V octahedra. The corner-sharing octahedral tilt angles are 8°.},
doi = {10.17188/1684486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}