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Title: Materials Data on Sr2AlCO3F5 by Materials Project

Abstract

Sr2AlCO3F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.63 Å) and one longer (2.69 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.47–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.75 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.60 Å. Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.87 Å. There are a spread of Al–F bond distances ranging from 1.81–1.90 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the second O2- site, O2- is bonded inmore » a distorted bent 120 degrees geometry to one Al3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-555467
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; Sr2AlCO3F5; Al-C-F-O-Sr
OSTI Identifier:
1268818
DOI:
https://doi.org/10.17188/1268818

Citation Formats

The Materials Project. Materials Data on Sr2AlCO3F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268818.
The Materials Project. Materials Data on Sr2AlCO3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1268818
The Materials Project. 2020. "Materials Data on Sr2AlCO3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1268818. https://www.osti.gov/servlets/purl/1268818. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268818,
title = {Materials Data on Sr2AlCO3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2AlCO3F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.63 Å) and one longer (2.69 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.47–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.75 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.60 Å. Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.87 Å. There are a spread of Al–F bond distances ranging from 1.81–1.90 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom.},
doi = {10.17188/1268818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}