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Title: Materials Data on CaZn2(SiO4)2 by Materials Project

Abstract

CaZn2(SiO4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four ZnO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.46 Å. 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 CaO6 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 1.97 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.97 Å) and two longer (1.99 Å) Zn–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt anglesmore » range from 51–62°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Si atoms. In the second O site, O is bonded in a single-bond geometry to one Ca atom. 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. In the fifth 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-1193195
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; CaZn2(SiO4)2; Ca-O-Si-Zn
OSTI Identifier:
1696229
DOI:
https://doi.org/10.17188/1696229

Citation Formats

The Materials Project. Materials Data on CaZn2(SiO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1696229.
The Materials Project. Materials Data on CaZn2(SiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1696229
The Materials Project. 2019. "Materials Data on CaZn2(SiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1696229. https://www.osti.gov/servlets/purl/1696229. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1696229,
title = {Materials Data on CaZn2(SiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZn2(SiO4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four ZnO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.46 Å. 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 CaO6 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 1.97 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.97 Å) and two longer (1.99 Å) Zn–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Si atoms. In the second O site, O is bonded in a single-bond geometry to one Ca atom. 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. In the fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Zn, and one Si atom.},
doi = {10.17188/1696229},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}