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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3In2As3 by Materials Project

K3In2As3 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 3.38–3.68 Å. In the second K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 square pyramids that share corners with two equivalent KAs5 square pyramids, corners with eight InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids, and edges with two equivalent InAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.39–3.68 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, and edges with three InAs4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.76 Å) In–As bond lengths. In the second In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids, and edges with two InAs4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.82 Å) In–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five K1+ and three In3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6InAs3 by Materials Project

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.

36 MATERIALS SCIENCE↗