Materials Data on K2LiInAs2 by Materials Project
K2LiInAs2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share corners with six equivalent LiAs4 tetrahedra, corners with six equivalent InAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with two equivalent LiAs4 tetrahedra, edges with two equivalent InAs4 tetrahedra, and edges with eight KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.44–3.52 Å. In the second K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share corners with six equivalent LiAs4 tetrahedra, corners with six equivalent InAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with two equivalent LiAs4 tetrahedra, edges with two equivalent InAs4 tetrahedra, and edges with eight KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.40–3.61 Å. Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent InAs4 tetrahedra, corners with twelve KAs5 trigonal bipyramids, an edgeedge with one LiAs4 tetrahedra, edges with three equivalent InAs4 tetrahedra, and edges with four KAs5 trigonal bipyramids. There are two shorter (2.81 Å) and two longer (2.83 Å) Li–As bond lengths. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent InAs4 tetrahedra, corners with twelve KAs5 trigonal bipyramids, an edgeedge with one InAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, and edges with four KAs5 trigonal bipyramids. There are two shorter (2.74 Å) and two longer (2.75 Å) In–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Li1+, and two equivalent In3+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Li1+, and two 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:
- 1262534
- Report Number(s):
- mp-505431
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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