Materials Data on Zn(InSe2)3 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1726378
- Report Number(s):
- mp-1216140
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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