Materials Data on K6InAs3 by Materials Project

Abstract

K6InAs3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.34–3.61 Å. In the second K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with four KKAs4 tetrahedra and edges with four KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.37–3.64 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.44–3.63 Å. In the fourth K1+ site, K1+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.36–3.47 Å. In the fifth K1+ site, K1+ is bonded to one K1+ and four As3- atoms to form a mixture of distorted edge and corner-sharing KKAs4 tetrahedra. The K–K bond length is 3.50 Å. There are a spread of K–As bond distances ranging from 3.36–3.73 Å. In the sixth K1+ site, K1+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.49–3.63 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to two K1+ and four As3- atoms. The K–K bond length is 3.44 Å. There are a spread of K–As bond distances ranging from 3.41–3.81 Å. In the eighth K1+ site, K1+ is bonded to one K1+ and four As3- atoms to form a mixture of distorted edge and corner-sharing KKAs4 tetrahedra. The K–K bond length is 3.49 Å. There are a spread of K–As bond distances ranging from 3.38–3.72 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to two K1+ and four As3- atoms. The K–K bond length is 3.44 Å. There are a spread of K–As bond distances ranging from 3.40–3.78 Å. In the tenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.33–3.65 Å. In the eleventh K1+ site, K1+ is bonded in a 3-coordinate geometry to one K1+ and four As3- atoms. There are a spread of K–As bond distances ranging from 3.42–3.93 Å. In the twelfth K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four As3- atoms. There are a spread of K–As bond distances ranging from 3.42–3.86 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.65–2.70 Å. In the second In3+ site, In3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.65–2.69 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the second As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom.