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Title: Materials Data on Ca3(HO3)2 by Materials Project

Abstract

Ca3(HO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.26 Å) and four longer (2.52 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent H and five O atoms. Both Ca–H bond lengths are 2.35 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.43 Å. H is bonded in a distorted single-bond geometry to two equivalent Ca and two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Ca and one O atom to form a mixture of distorted edge and corner-sharing OCa3O tetrahedra. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one H atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca, one H, and one O atom.

Publication Date:
Other Number(s):
mp-675266
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; Ca3(HO3)2; Ca-H-O
OSTI Identifier:
1282640
DOI:
https://doi.org/10.17188/1282640

Citation Formats

The Materials Project. Materials Data on Ca3(HO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282640.
The Materials Project. Materials Data on Ca3(HO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282640
The Materials Project. 2020. "Materials Data on Ca3(HO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282640. https://www.osti.gov/servlets/purl/1282640. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1282640,
title = {Materials Data on Ca3(HO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3(HO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.26 Å) and four longer (2.52 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent H and five O atoms. Both Ca–H bond lengths are 2.35 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.43 Å. H is bonded in a distorted single-bond geometry to two equivalent Ca and two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Ca and one O atom to form a mixture of distorted edge and corner-sharing OCa3O tetrahedra. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one H atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca, one H, and one O atom.},
doi = {10.17188/1282640},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}