U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ga2NiCl8 by Materials Project
Abstract
NiGa2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NiGa2Cl8 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded to six Cl1- atoms to form NiCl6 octahedra that share corners with two equivalent GaCl4 tetrahedra and edges with two equivalent GaCl4 tetrahedra. There are a spread of Ni–Cl bond distances ranging from 2.41–2.46 Å. Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one NiCl6 octahedra and an edgeedge with one NiCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ga–Cl bond distances ranging from 2.14–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ni2+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Ga3+ atom.
- Publication Date:
- Other Number(s):
- mp-580999
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cl-Ga-Ni; Ga2NiCl8; crystal structure
- OSTI Identifier:
- 1276806
- DOI:
- https://doi.org/10.17188/1276806
Citation Formats
Materials Data on Ga2NiCl8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1276806.
Materials Data on Ga2NiCl8 by Materials Project. United States. doi:https://doi.org/10.17188/1276806
2020.
"Materials Data on Ga2NiCl8 by Materials Project". United States. doi:https://doi.org/10.17188/1276806. https://www.osti.gov/servlets/purl/1276806. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1276806,
title = {Materials Data on Ga2NiCl8 by Materials Project},
abstractNote = {NiGa2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NiGa2Cl8 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded to six Cl1- atoms to form NiCl6 octahedra that share corners with two equivalent GaCl4 tetrahedra and edges with two equivalent GaCl4 tetrahedra. There are a spread of Ni–Cl bond distances ranging from 2.41–2.46 Å. Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one NiCl6 octahedra and an edgeedge with one NiCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ga–Cl bond distances ranging from 2.14–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ni2+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Ga3+ atom.},
doi = {10.17188/1276806},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}