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Title: Materials Data on CaZn2Si2HO7 by Materials Project

Abstract

CaZn2Si2HO7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ca is bonded to one H and five O atoms to form distorted CaHO5 octahedra that share corners with four ZnO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. The Ca–H bond length is 2.55 Å. There are one shorter (2.36 Å) and four longer (2.38 Å) Ca–O bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaHO5 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaHO5 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. All Zn–O bond lengths are 1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaHO5 octahedra, a cornercorner with onemore » SiO4 tetrahedra, and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. H is bonded in a single-bond geometry to one Ca atom. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zn, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Si atoms. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Zn, and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1213903
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaZn2Si2HO7; Ca-H-O-Si-Zn
OSTI Identifier:
1672938
DOI:
https://doi.org/10.17188/1672938

Citation Formats

The Materials Project. Materials Data on CaZn2Si2HO7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672938.
The Materials Project. Materials Data on CaZn2Si2HO7 by Materials Project. United States. doi:https://doi.org/10.17188/1672938
The Materials Project. 2019. "Materials Data on CaZn2Si2HO7 by Materials Project". United States. doi:https://doi.org/10.17188/1672938. https://www.osti.gov/servlets/purl/1672938. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672938,
title = {Materials Data on CaZn2Si2HO7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZn2Si2HO7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ca is bonded to one H and five O atoms to form distorted CaHO5 octahedra that share corners with four ZnO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. The Ca–H bond length is 2.55 Å. There are one shorter (2.36 Å) and four longer (2.38 Å) Ca–O bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaHO5 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaHO5 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. All Zn–O bond lengths are 1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaHO5 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. H is bonded in a single-bond geometry to one Ca atom. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zn, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Si atoms. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Zn, and one Si atom.},
doi = {10.17188/1672938},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}