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Title: Materials Data on CaSO6 by Materials Project

Abstract

CaSO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CaSO4 sheets oriented in the (0, 1, 0) direction. In each CaSO4 sheet, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the third O site, O is bonded in a water-like geometry to one Ca and one S atom. In the fourth O site, O is bonded in a water-like geometry to onemore » Ca and one S atom.« less

Publication Date:
Other Number(s):
mp-1197885
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; CaSO6; Ca-O-S
OSTI Identifier:
1753936
DOI:
https://doi.org/10.17188/1753936

Citation Formats

The Materials Project. Materials Data on CaSO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753936.
The Materials Project. Materials Data on CaSO6 by Materials Project. United States. doi:https://doi.org/10.17188/1753936
The Materials Project. 2020. "Materials Data on CaSO6 by Materials Project". United States. doi:https://doi.org/10.17188/1753936. https://www.osti.gov/servlets/purl/1753936. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1753936,
title = {Materials Data on CaSO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CaSO4 sheets oriented in the (0, 1, 0) direction. In each CaSO4 sheet, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the third O site, O is bonded in a water-like geometry to one Ca and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Ca and one S atom.},
doi = {10.17188/1753936},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}