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Title: Materials Data on CaSi(HO2)2 by Materials Project

Abstract

CaH2SiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both Si–O bond lengths are 1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, onemore » Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom.« less

Publication Date:
Other Number(s):
mp-1182800
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; CaSi(HO2)2; Ca-H-O-Si
OSTI Identifier:
1655756
DOI:
https://doi.org/10.17188/1655756

Citation Formats

The Materials Project. Materials Data on CaSi(HO2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655756.
The Materials Project. Materials Data on CaSi(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1655756
The Materials Project. 2019. "Materials Data on CaSi(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1655756. https://www.osti.gov/servlets/purl/1655756. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1655756,
title = {Materials Data on CaSi(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaH2SiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both Si–O bond lengths are 1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom.},
doi = {10.17188/1655756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}