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Title: Materials Data on Sr5As3H by Materials Project

Abstract

Sr5As3H crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three equivalent As3- and two equivalent H1- atoms. There are two shorter (3.10 Å) and one longer (3.23 Å) Sr–As bond lengths. Both Sr–H bond lengths are 2.87 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent As3- atoms to form a mixture of edge, corner, and face-sharing SrAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Sr–As bond lengths are 3.30 Å. As3- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. H1- is bonded to six equivalent Sr2+ atoms to form face-sharing HSr6 octahedra.

Publication Date:
Other Number(s):
mp-24338
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; Sr5As3H; As-H-Sr
OSTI Identifier:
1200039
DOI:
https://doi.org/10.17188/1200039

Citation Formats

The Materials Project. Materials Data on Sr5As3H by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200039.
The Materials Project. Materials Data on Sr5As3H by Materials Project. United States. doi:https://doi.org/10.17188/1200039
The Materials Project. 2020. "Materials Data on Sr5As3H by Materials Project". United States. doi:https://doi.org/10.17188/1200039. https://www.osti.gov/servlets/purl/1200039. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1200039,
title = {Materials Data on Sr5As3H by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5As3H crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three equivalent As3- and two equivalent H1- atoms. There are two shorter (3.10 Å) and one longer (3.23 Å) Sr–As bond lengths. Both Sr–H bond lengths are 2.87 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent As3- atoms to form a mixture of edge, corner, and face-sharing SrAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Sr–As bond lengths are 3.30 Å. As3- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. H1- is bonded to six equivalent Sr2+ atoms to form face-sharing HSr6 octahedra.},
doi = {10.17188/1200039},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}