U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn(InSe2)3 by Materials Project
Abstract
ZnIn2Se4InSe2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one InSe2 sheet oriented in the (0, 0, 1) direction and one ZnIn2Se4 sheet oriented in the (0, 0, 1) direction. In the InSe2 sheet, In3+ is bonded to four Se+1.83- atoms to form corner-sharing InSe4 tetrahedra. There are one shorter (2.53 Å) and three longer (2.69 Å) In–Se bond lengths. There are two inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a single-bond geometry to one In3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the ZnIn2Se4 sheet, Zn2+ is bonded to four Se+1.83- atoms to form ZnSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and corners with six equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.36 Å) and three longer (2.54 Å) Zn–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se+1.83- atoms to form InSe6 octahedra that share corners with three equivalent ZnSe4 tetrahedra and edges with six equivalent InSe6more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1216140
- 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; Zn(InSe2)3; In-Se-Zn
- OSTI Identifier:
- 1726378
- DOI:
- https://doi.org/10.17188/1726378
Citation Formats
The Materials Project. Materials Data on Zn(InSe2)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1726378.
The Materials Project. Materials Data on Zn(InSe2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1726378
The Materials Project. 2019.
"Materials Data on Zn(InSe2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1726378. https://www.osti.gov/servlets/purl/1726378. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1726378,
title = {Materials Data on Zn(InSe2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnIn2Se4InSe2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one InSe2 sheet oriented in the (0, 0, 1) direction and one ZnIn2Se4 sheet oriented in the (0, 0, 1) direction. In the InSe2 sheet, In3+ is bonded to four Se+1.83- atoms to form corner-sharing InSe4 tetrahedra. There are one shorter (2.53 Å) and three longer (2.69 Å) In–Se bond lengths. There are two inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a single-bond geometry to one In3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the ZnIn2Se4 sheet, Zn2+ is bonded to four Se+1.83- atoms to form ZnSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and corners with six equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.36 Å) and three longer (2.54 Å) Zn–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se+1.83- atoms to form InSe6 octahedra that share corners with three equivalent ZnSe4 tetrahedra and edges with six equivalent InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.74–2.89 Å. In the second In3+ site, In3+ is bonded to four Se+1.83- atoms to form InSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.65 Å) In–Se bond lengths. There are four inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing SeZn3In tetrahedra. In the second Se+1.83- site, Se+1.83- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms. In the third Se+1.83- site, Se+1.83- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the fourth Se+1.83- site, Se+1.83- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms.},
doi = {10.17188/1726378},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}