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Title: Materials Data on Ca2BeSi2O7 by Materials Project

Abstract

Ca2BeSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.83 Å. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.66 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to three equivalent Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6208
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; Ca2BeSi2O7; Be-Ca-O-Si
OSTI Identifier:
1278033
DOI:
10.17188/1278033

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2BeSi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278033.
Persson, Kristin, & Project, Materials. Materials Data on Ca2BeSi2O7 by Materials Project. United States. doi:10.17188/1278033.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2BeSi2O7 by Materials Project". United States. doi:10.17188/1278033. https://www.osti.gov/servlets/purl/1278033. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1278033,
title = {Materials Data on Ca2BeSi2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2BeSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.83 Å. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.66 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to three equivalent Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra.},
doi = {10.17188/1278033},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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