U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on InGaSe3 by Materials Project
Abstract
InGaSe3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five Se2- atoms to form InSe5 trigonal bipyramids that share corners with four equivalent GaSe4 tetrahedra, an edgeedge with one GaSe4 tetrahedra, and edges with two equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–2.88 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four equivalent InSe5 trigonal bipyramids, and an edgeedge with one InSe5 trigonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.41–2.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Ga3+ atoms.
- Publication Date:
- Other Number(s):
- mp-504952
- 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; Ga-In-Se; InGaSe3; crystal structure
- OSTI Identifier:
- 1262145
- DOI:
- https://doi.org/10.17188/1262145
Citation Formats
Materials Data on InGaSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262145.
Materials Data on InGaSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1262145
2020.
"Materials Data on InGaSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1262145. https://www.osti.gov/servlets/purl/1262145. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1262145,
title = {Materials Data on InGaSe3 by Materials Project},
abstractNote = {InGaSe3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five Se2- atoms to form InSe5 trigonal bipyramids that share corners with four equivalent GaSe4 tetrahedra, an edgeedge with one GaSe4 tetrahedra, and edges with two equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–2.88 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four equivalent InSe5 trigonal bipyramids, and an edgeedge with one InSe5 trigonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.41–2.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1262145},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}