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Title: Materials Data on CaSi2(BO4)2 by Materials Project

Abstract

CaB2Si2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.54 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalentmore » Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6419
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; CaSi2(BO4)2; B-Ca-O-Si
OSTI Identifier:
1280069
DOI:
10.17188/1280069

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaSi2(BO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280069.
Persson, Kristin, & Project, Materials. Materials Data on CaSi2(BO4)2 by Materials Project. United States. doi:10.17188/1280069.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaSi2(BO4)2 by Materials Project". United States. doi:10.17188/1280069. https://www.osti.gov/servlets/purl/1280069. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280069,
title = {Materials Data on CaSi2(BO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaB2Si2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.54 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom.},
doi = {10.17188/1280069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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