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Title: Materials Data on Sr2Cr2O7 by Materials Project

Abstract

Sr2Cr2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.66–1.82 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.82 Å. In the third Cr5+ site, Cr5+more » is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.81 Å. In the fourth Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr5+ atom. In the ninth O2- site, O2- is bonded to three Sr2+ and one Cr5+ atom to form distorted edge-sharing OSr3Cr tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Cr5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1101369
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr2Cr2O7; Cr-O-Sr
OSTI Identifier:
1727020
DOI:
https://doi.org/10.17188/1727020

Citation Formats

The Materials Project. Materials Data on Sr2Cr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727020.
The Materials Project. Materials Data on Sr2Cr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1727020
The Materials Project. 2020. "Materials Data on Sr2Cr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1727020. https://www.osti.gov/servlets/purl/1727020. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1727020,
title = {Materials Data on Sr2Cr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2Cr2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.66–1.82 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.82 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.81 Å. In the fourth Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr5+ atom. In the ninth O2- site, O2- is bonded to three Sr2+ and one Cr5+ atom to form distorted edge-sharing OSr3Cr tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Cr5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr5+ atom.},
doi = {10.17188/1727020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}