U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf6BCl14 by Materials Project
Abstract
Hf6BCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to one B and five Cl atoms to form a mixture of corner and edge-sharing HfBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Hf–B bond length is 2.32 Å. There are a spread of Hf–Cl bond distances ranging from 2.49–2.64 Å. In the second Hf site, Hf is bonded to one B and five Cl atoms to form a mixture of distorted corner and edge-sharing HfBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Hf–B bond length is 2.25 Å. There are a spread of Hf–Cl bond distances ranging from 2.50–3.05 Å. B is bonded in an octahedral geometry to six Hf atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Hf atoms. In the second Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Hf atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the fourth Cl site, Cl is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1212496
- 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; Hf6BCl14; B-Cl-Hf
- OSTI Identifier:
- 1683884
- DOI:
- https://doi.org/10.17188/1683884
Citation Formats
The Materials Project. Materials Data on Hf6BCl14 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1683884.
The Materials Project. Materials Data on Hf6BCl14 by Materials Project. United States. doi:https://doi.org/10.17188/1683884
The Materials Project. 2019.
"Materials Data on Hf6BCl14 by Materials Project". United States. doi:https://doi.org/10.17188/1683884. https://www.osti.gov/servlets/purl/1683884. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1683884,
title = {Materials Data on Hf6BCl14 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf6BCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to one B and five Cl atoms to form a mixture of corner and edge-sharing HfBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Hf–B bond length is 2.32 Å. There are a spread of Hf–Cl bond distances ranging from 2.49–2.64 Å. In the second Hf site, Hf is bonded to one B and five Cl atoms to form a mixture of distorted corner and edge-sharing HfBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Hf–B bond length is 2.25 Å. There are a spread of Hf–Cl bond distances ranging from 2.50–3.05 Å. B is bonded in an octahedral geometry to six Hf atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Hf atoms. In the second Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Hf atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two Hf atoms.},
doi = {10.17188/1683884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}