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Title: Materials Data on Ca3SiBr2 by Materials Project

Abstract

Ca3SiBr2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent Si4- and two equivalent Br1- atoms to form CaSi4Br2 octahedra that share corners with four equivalent CaSi4Br2 octahedra, corners with two equivalent CaSiBr5 pentagonal pyramids, edges with four equivalent CaSi4Br2 octahedra, and edges with eight equivalent CaSiBr5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 3.03 Å. Both Ca–Br bond lengths are 3.55 Å. In the second Ca2+ site, Ca2+ is bonded to one Si4- and five equivalent Br1- atoms to form distorted CaSiBr5 pentagonal pyramids that share a cornercorner with one CaSi4Br2 octahedra, corners with five equivalent CaSiBr5 pentagonal pyramids, edges with four equivalent CaSi4Br2 octahedra, and edges with eight equivalent CaSiBr5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. The Ca–Si bond length is 2.76 Å. There are four shorter (3.13 Å) and one longer (3.25 Å) Ca–Br bond lengths. Si4- is bonded to six Ca2+ atoms to form a mixture of edge and corner-sharing SiCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 6-coordinate geometry tomore » six Ca2+ atoms.« less

Publication Date:
Other Number(s):
mp-29881
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; Ca3SiBr2; Br-Ca-Si
OSTI Identifier:
1204315
DOI:
https://doi.org/10.17188/1204315

Citation Formats

The Materials Project. Materials Data on Ca3SiBr2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204315.
The Materials Project. Materials Data on Ca3SiBr2 by Materials Project. United States. doi:https://doi.org/10.17188/1204315
The Materials Project. 2020. "Materials Data on Ca3SiBr2 by Materials Project". United States. doi:https://doi.org/10.17188/1204315. https://www.osti.gov/servlets/purl/1204315. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1204315,
title = {Materials Data on Ca3SiBr2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3SiBr2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent Si4- and two equivalent Br1- atoms to form CaSi4Br2 octahedra that share corners with four equivalent CaSi4Br2 octahedra, corners with two equivalent CaSiBr5 pentagonal pyramids, edges with four equivalent CaSi4Br2 octahedra, and edges with eight equivalent CaSiBr5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 3.03 Å. Both Ca–Br bond lengths are 3.55 Å. In the second Ca2+ site, Ca2+ is bonded to one Si4- and five equivalent Br1- atoms to form distorted CaSiBr5 pentagonal pyramids that share a cornercorner with one CaSi4Br2 octahedra, corners with five equivalent CaSiBr5 pentagonal pyramids, edges with four equivalent CaSi4Br2 octahedra, and edges with eight equivalent CaSiBr5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. The Ca–Si bond length is 2.76 Å. There are four shorter (3.13 Å) and one longer (3.25 Å) Ca–Br bond lengths. Si4- is bonded to six Ca2+ atoms to form a mixture of edge and corner-sharing SiCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 6-coordinate geometry to six Ca2+ atoms.},
doi = {10.17188/1204315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}