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Title: Materials Data on Ca2Al2Si(HO4)2 by Materials Project

Abstract

Ca2Al2Si(HO4)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.53 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There is two shorter (1.76 Å) and two longer (1.79 Å) Al–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Si–O bond lengths are 1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2-more » site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1227593
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; Ca2Al2Si(HO4)2; Al-Ca-H-O-Si
OSTI Identifier:
1655364
DOI:
https://doi.org/10.17188/1655364

Citation Formats

The Materials Project. Materials Data on Ca2Al2Si(HO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655364.
The Materials Project. Materials Data on Ca2Al2Si(HO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1655364
The Materials Project. 2020. "Materials Data on Ca2Al2Si(HO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1655364. https://www.osti.gov/servlets/purl/1655364. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1655364,
title = {Materials Data on Ca2Al2Si(HO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Al2Si(HO4)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.53 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There is two shorter (1.76 Å) and two longer (1.79 Å) Al–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Si–O bond lengths are 1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1655364},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}