U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr5Zr3F22 by Materials Project
Abstract
Sr5Zr3F22 crystallizes in the orthorhombic P2_12_12 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 F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.46 Å) and four longer (2.58 Å) Sr–F bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.34 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.21 Å. There are eleven inequivalent F1- sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29085
- 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; Sr5Zr3F22; F-Sr-Zr
- OSTI Identifier:
- 1203157
- DOI:
- https://doi.org/10.17188/1203157
Citation Formats
The Materials Project. Materials Data on Sr5Zr3F22 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203157.
The Materials Project. Materials Data on Sr5Zr3F22 by Materials Project. United States. doi:https://doi.org/10.17188/1203157
The Materials Project. 2020.
"Materials Data on Sr5Zr3F22 by Materials Project". United States. doi:https://doi.org/10.17188/1203157. https://www.osti.gov/servlets/purl/1203157. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1203157,
title = {Materials Data on Sr5Zr3F22 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5Zr3F22 crystallizes in the orthorhombic P2_12_12 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 F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.39–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.42–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.46 Å) and four longer (2.58 Å) Sr–F bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.34 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.21 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Zr4+ atom.},
doi = {10.17188/1203157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}