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Title: Materials Data on SbH16C4Br5N2 by Materials Project

Abstract

(CH3)2(CH3NH2)2SbBr5 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of sixteen methane molecules; sixteen methylammonium molecules; and four SbBr5 ribbons oriented in the (1, 0, 0) direction. In each SbBr5 ribbon, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Sb–Br bond distances ranging from 2.65–3.09 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Sb3+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom.

Publication Date:
Other Number(s):
mp-1198860
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; SbH16C4Br5N2; Br-C-H-N-Sb
OSTI Identifier:
1706831
DOI:
https://doi.org/10.17188/1706831

Citation Formats

The Materials Project. Materials Data on SbH16C4Br5N2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1706831.
The Materials Project. Materials Data on SbH16C4Br5N2 by Materials Project. United States. doi:https://doi.org/10.17188/1706831
The Materials Project. 2019. "Materials Data on SbH16C4Br5N2 by Materials Project". United States. doi:https://doi.org/10.17188/1706831. https://www.osti.gov/servlets/purl/1706831. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1706831,
title = {Materials Data on SbH16C4Br5N2 by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3)2(CH3NH2)2SbBr5 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of sixteen methane molecules; sixteen methylammonium molecules; and four SbBr5 ribbons oriented in the (1, 0, 0) direction. In each SbBr5 ribbon, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Sb–Br bond distances ranging from 2.65–3.09 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Sb3+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom.},
doi = {10.17188/1706831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}