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Title: Materials Data on SrZnAsHO5 by Materials Project

Abstract

SrZnAsHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.71 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.39 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one As5+more » atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Zn2+, and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195266
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; SrZnAsHO5; As-H-O-Sr-Zn
OSTI Identifier:
1681381
DOI:
https://doi.org/10.17188/1681381

Citation Formats

The Materials Project. Materials Data on SrZnAsHO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681381.
The Materials Project. Materials Data on SrZnAsHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1681381
The Materials Project. 2019. "Materials Data on SrZnAsHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1681381. https://www.osti.gov/servlets/purl/1681381. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1681381,
title = {Materials Data on SrZnAsHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {SrZnAsHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.71 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.39 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Zn2+, and one As5+ atom.},
doi = {10.17188/1681381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}