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Title: Materials Data on Hf(Se2Cl3)2 by Materials Project

Abstract

Hf(SeCl3)2(Se)2 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of eight selen molecules and two Hf(SeCl3)2 ribbons oriented in the (-1, 1, 0) direction. In each Hf(SeCl3)2 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.42 Å) and four longer (2.49 Å) Hf–Cl bond lengths. Se+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both Se–Cl bond lengths are 2.98 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Se+0.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom.

Publication Date:
Other Number(s):
mp-29420
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; Hf(Se2Cl3)2; Cl-Hf-Se
OSTI Identifier:
1203822
DOI:
10.17188/1203822

Citation Formats

The Materials Project. Materials Data on Hf(Se2Cl3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203822.
The Materials Project. Materials Data on Hf(Se2Cl3)2 by Materials Project. United States. doi:10.17188/1203822.
The Materials Project. 2020. "Materials Data on Hf(Se2Cl3)2 by Materials Project". United States. doi:10.17188/1203822. https://www.osti.gov/servlets/purl/1203822. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1203822,
title = {Materials Data on Hf(Se2Cl3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf(SeCl3)2(Se)2 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of eight selen molecules and two Hf(SeCl3)2 ribbons oriented in the (-1, 1, 0) direction. In each Hf(SeCl3)2 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.42 Å) and four longer (2.49 Å) Hf–Cl bond lengths. Se+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both Se–Cl bond lengths are 2.98 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Se+0.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom.},
doi = {10.17188/1203822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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