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Title: Materials Data on Sr2ZnWO6 by Materials Project

Abstract

Sr2ZnWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.85 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There is one shorter (1.95 Å) and five longer (1.96 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to formmore » WO6 octahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. All W–O bond lengths are 1.96 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are one shorter (2.12 Å) and five longer (2.13 Å) Zn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195362
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; Sr2ZnWO6; O-Sr-W-Zn
OSTI Identifier:
1715731
DOI:
https://doi.org/10.17188/1715731

Citation Formats

The Materials Project. Materials Data on Sr2ZnWO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1715731.
The Materials Project. Materials Data on Sr2ZnWO6 by Materials Project. United States. doi:https://doi.org/10.17188/1715731
The Materials Project. 2019. "Materials Data on Sr2ZnWO6 by Materials Project". United States. doi:https://doi.org/10.17188/1715731. https://www.osti.gov/servlets/purl/1715731. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1715731,
title = {Materials Data on Sr2ZnWO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2ZnWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.85 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There is one shorter (1.95 Å) and five longer (1.96 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. All W–O bond lengths are 1.96 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are one shorter (2.12 Å) and five longer (2.13 Å) Zn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Zn2+ atom.},
doi = {10.17188/1715731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}