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Title: Materials Data on Ca2H2S2O7 by Materials Project

Abstract

Ca2H2S2O7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one S4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-696490
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; Ca2H2S2O7; Ca-H-O-S
OSTI Identifier:
1285006
DOI:
10.17188/1285006

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2H2S2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285006.
Persson, Kristin, & Project, Materials. Materials Data on Ca2H2S2O7 by Materials Project. United States. doi:10.17188/1285006.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2H2S2O7 by Materials Project". United States. doi:10.17188/1285006. https://www.osti.gov/servlets/purl/1285006. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285006,
title = {Materials Data on Ca2H2S2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2H2S2O7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one S4+ atom.},
doi = {10.17188/1285006},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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