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Title: Materials Data on Si2Bi14IrI12 by Materials Project

Abstract

Ir(SiBi7I6)2 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two iridium molecules and two SiBi7I6 sheets oriented in the (0, 0, 1) direction. In each SiBi7I6 sheet, Si4- is bonded in a 4-coordinate geometry to four equivalent Bi+1.14+ atoms. All Si–Bi bond lengths are 2.91 Å. There are three inequivalent Bi+1.14+ sites. In the first Bi+1.14+ site, Bi+1.14+ is bonded in a distorted water-like geometry to one Si4- and one I1- atom. The Bi–I bond length is 3.70 Å. In the second Bi+1.14+ site, Bi+1.14+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Bi–I bond lengths are 3.25 Å. In the third Bi+1.14+ site, Bi+1.14+ is bonded in a square co-planar geometry to four I1- atoms. There are a spread of Bi–I bond distances ranging from 3.17–3.30 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Bi+1.14+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+1.14+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-23615
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; Si2Bi14IrI12; Bi-I-Ir-Si
OSTI Identifier:
1199620
DOI:
https://doi.org/10.17188/1199620

Citation Formats

The Materials Project. Materials Data on Si2Bi14IrI12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199620.
The Materials Project. Materials Data on Si2Bi14IrI12 by Materials Project. United States. doi:https://doi.org/10.17188/1199620
The Materials Project. 2020. "Materials Data on Si2Bi14IrI12 by Materials Project". United States. doi:https://doi.org/10.17188/1199620. https://www.osti.gov/servlets/purl/1199620. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1199620,
title = {Materials Data on Si2Bi14IrI12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ir(SiBi7I6)2 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two iridium molecules and two SiBi7I6 sheets oriented in the (0, 0, 1) direction. In each SiBi7I6 sheet, Si4- is bonded in a 4-coordinate geometry to four equivalent Bi+1.14+ atoms. All Si–Bi bond lengths are 2.91 Å. There are three inequivalent Bi+1.14+ sites. In the first Bi+1.14+ site, Bi+1.14+ is bonded in a distorted water-like geometry to one Si4- and one I1- atom. The Bi–I bond length is 3.70 Å. In the second Bi+1.14+ site, Bi+1.14+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Bi–I bond lengths are 3.25 Å. In the third Bi+1.14+ site, Bi+1.14+ is bonded in a square co-planar geometry to four I1- atoms. There are a spread of Bi–I bond distances ranging from 3.17–3.30 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Bi+1.14+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+1.14+ atoms.},
doi = {10.17188/1199620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}