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Title: Materials Data on CaZnSi3O8 by Materials Project

Abstract

CaZnSi3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two ZnO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å.more » In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two ZnO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Zn2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554905
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; CaZnSi3O8; Ca-O-Si-Zn
OSTI Identifier:
1268246
DOI:
10.17188/1268246

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaZnSi3O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1268246.
Persson, Kristin, & Project, Materials. Materials Data on CaZnSi3O8 by Materials Project. United States. doi:10.17188/1268246.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on CaZnSi3O8 by Materials Project". United States. doi:10.17188/1268246. https://www.osti.gov/servlets/purl/1268246. Pub date:Tue Oct 22 00:00:00 EDT 2019
@article{osti_1268246,
title = {Materials Data on CaZnSi3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaZnSi3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two ZnO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two ZnO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Zn2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1268246},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {10}
}

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