Materials Data on KIn(PSe3)2 by Materials Project
KIn(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.88 Å. In1+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom.
- 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:
- 1720842
- Report Number(s):
- mp-1211816
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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