Materials Data on In2Se by Materials Project
In2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.97 Å. In the second In1+ site, In1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.81 Å) and two longer (2.99 Å) In–Se bond lengths. In the third In1+ site, In1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.83 Å) and two longer (2.88 Å) In–Se bond lengths. In the fourth In1+ site, In1+ is bonded in a T-shaped geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.90–3.05 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six In1+ atoms to form SeIn6 octahedra that share corners with two equivalent SeIn5 trigonal bipyramids, edges with two equivalent SeIn6 octahedra, and edges with two equivalent SeIn5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five In1+ atoms to form SeIn5 trigonal bipyramids that share corners with two equivalent SeIn6 octahedra, corners with two equivalent SeIn5 trigonal bipyramids, edges with two equivalent SeIn6 octahedra, and an edgeedge with one SeIn5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–74°.
- 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:
- 1278877
- Report Number(s):
- mp-627397
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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