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Title: Materials Data on Zr(SO4)2 by Materials Project

Abstract

Zr(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ZrO7 pentagonal bipyramids. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the fourth O2- site, O2-more » is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-4325
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; Zr(SO4)2; O-S-Zr
OSTI Identifier:
1208074
DOI:
https://doi.org/10.17188/1208074

Citation Formats

The Materials Project. Materials Data on Zr(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208074.
The Materials Project. Materials Data on Zr(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1208074
The Materials Project. 2020. "Materials Data on Zr(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1208074. https://www.osti.gov/servlets/purl/1208074. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1208074,
title = {Materials Data on Zr(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ZrO7 pentagonal bipyramids. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S6+ atom.},
doi = {10.17188/1208074},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}