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Title: Materials Data on SrTiH4(OF3)2 by Materials Project

Abstract

SrTiH4(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.72 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.52 Å. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.88–1.92 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the secondmore » O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-849433
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; SrTiH4(OF3)2; F-H-O-Sr-Ti
OSTI Identifier:
1308253
DOI:
https://doi.org/10.17188/1308253

Citation Formats

The Materials Project. Materials Data on SrTiH4(OF3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308253.
The Materials Project. Materials Data on SrTiH4(OF3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1308253
The Materials Project. 2020. "Materials Data on SrTiH4(OF3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1308253. https://www.osti.gov/servlets/purl/1308253. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1308253,
title = {Materials Data on SrTiH4(OF3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrTiH4(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.72 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.52 Å. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.88–1.92 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Ti4+ atom.},
doi = {10.17188/1308253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}