Materials Data on Hf(SeCl6)2 by Materials Project
Abstract
Hf(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf4+ is bonded to six Cl1- atoms to form HfCl6 octahedra that share corners with two equivalent SeCl6 octahedra and edges with two equivalent SeCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–Cl bond distances ranging from 2.44–2.49 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a cornercorner with one HfCl6 octahedra and an edgeedge with one HfCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Se–Cl bond distances ranging from 2.19–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Se4+ atom. In the sixthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-571313
- 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; Hf(SeCl6)2; Cl-Hf-Se
- OSTI Identifier:
- 1276198
- DOI:
- https://doi.org/10.17188/1276198
Citation Formats
The Materials Project. Materials Data on Hf(SeCl6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1276198.
The Materials Project. Materials Data on Hf(SeCl6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1276198
The Materials Project. 2020.
"Materials Data on Hf(SeCl6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1276198. https://www.osti.gov/servlets/purl/1276198. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1276198,
title = {Materials Data on Hf(SeCl6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf4+ is bonded to six Cl1- atoms to form HfCl6 octahedra that share corners with two equivalent SeCl6 octahedra and edges with two equivalent SeCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–Cl bond distances ranging from 2.44–2.49 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a cornercorner with one HfCl6 octahedra and an edgeedge with one HfCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Se–Cl bond distances ranging from 2.19–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Se4+ atom.},
doi = {10.17188/1276198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}