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Title: Materials Data on Na3Sr4Cr5F26 by Materials Project

Abstract

Na3Sr4Cr5F26 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.51–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are four shorter (2.36 Å) and four longer (2.91 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.62 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.91 Å. In the third Sr2+ site,more » Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.92 Å. There are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Cr–F bond distances ranging from 1.93–1.96 Å. In the third Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Cr–F bond distances ranging from 1.91–1.98 Å. In the fourth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the fifth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Cr–F bond distances ranging from 1.89–1.99 Å. There are twenty-six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa2SrCr tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Cr3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the ninth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form distorted corner-sharing FNa2SrCr tetrahedra. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Cr3+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, and one Cr3+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one Cr3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Cr3+ atoms. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one Cr3+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Cr3+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Cr3+ atom. In the twentieth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa2SrCr tetrahedra. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr3+ atom. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Cr3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Cr3+ atoms. In the twenty-fourth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa2SrCr tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom.« less

Publication Date:
Other Number(s):
mp-1201930
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; Na3Sr4Cr5F26; Cr-F-Na-Sr
OSTI Identifier:
1687659
DOI:
https://doi.org/10.17188/1687659

Citation Formats

The Materials Project. Materials Data on Na3Sr4Cr5F26 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1687659.
The Materials Project. Materials Data on Na3Sr4Cr5F26 by Materials Project. United States. doi:https://doi.org/10.17188/1687659
The Materials Project. 2019. "Materials Data on Na3Sr4Cr5F26 by Materials Project". United States. doi:https://doi.org/10.17188/1687659. https://www.osti.gov/servlets/purl/1687659. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1687659,
title = {Materials Data on Na3Sr4Cr5F26 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Sr4Cr5F26 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.51–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are four shorter (2.36 Å) and four longer (2.91 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.62 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.92 Å. There are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Cr–F bond distances ranging from 1.93–1.96 Å. In the third Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Cr–F bond distances ranging from 1.91–1.98 Å. In the fourth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the fifth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Cr–F bond distances ranging from 1.89–1.99 Å. There are twenty-six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa2SrCr tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Cr3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the ninth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form distorted corner-sharing FNa2SrCr tetrahedra. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Cr3+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, and one Cr3+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one Cr3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Cr3+ atoms. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one Cr3+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Cr3+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Cr3+ atom. In the twentieth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa2SrCr tetrahedra. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr3+ atom. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Cr3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Cr3+ atoms. In the twenty-fourth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa2SrCr tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom.},
doi = {10.17188/1687659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}