Materials Data on K2LiGaAs2 by Materials Project

Abstract

K2LiGaAs2 is Matlockite-derived structured and 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 in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.38–3.65 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 GaAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with two equivalent LiAs4 tetrahedra, edges with two equivalent GaAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.33–3.68 Å. Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent GaAs4 tetrahedra, corners with six equivalent KAs5 trigonal bipyramids, an edgeedge with one LiAs4 tetrahedra, edges with three equivalent GaAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are two shorter (2.69 Å) and two longer (2.76 Å) Li–As bond lengths. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with two equivalent LiAs4 tetrahedra, corners with two equivalent GaAs4 tetrahedra, corners with six equivalent KAs5 trigonal bipyramids, an edgeedge with one GaAs4 tetrahedra, edges with three equivalent LiAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are two shorter (2.57 Å) and two longer (2.61 Å) Ga–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 Ga3+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Li1+, and two equivalent Ga3+ atoms.