Materials Data on K5In4(Ge3As7)2 by Materials Project

K5In4(Ge3As7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+2.93- atoms. There are a spread of K–As bond distances ranging from 3.49–3.76 Å. In the second K1+ site, K1+ is bonded to six As+2.93- atoms to form distorted KAs6 octahedra that share corners with two equivalent InAs4 tetrahedra, edges with two equivalent KAs6 octahedra, and edges with four equivalent InAs4 tetrahedra. There are two shorter (3.29 Å) and four longer (3.53 Å) K–As bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+2.93- atoms. There are a spread of K–As bond distances ranging from 3.40–3.86 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four As+2.93- atoms to form InAs4 tetrahedra that share corners with four InAs4 tetrahedra and edges with two equivalent KAs6 octahedra. There are a spread of In–As bond distances ranging from 2.65–2.75 Å. In the second In3+ site, In3+ is bonded to four As+2.93- atoms to form InAs4 tetrahedra that share a cornercorner with one KAs6 octahedra and corners with four InAs4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–As bond distances ranging from 2.67–2.77 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three As+2.93- atoms. There are one shorter (2.44 Å) and two longer (2.54 Å) Ge–As bond lengths. In the second Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three As+2.93- atoms. There are two shorter (2.52 Å) and one longer (2.54 Å) Ge–As bond lengths. In the third Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three As+2.93- atoms. There are one shorter (2.48 Å) and two longer (2.52 Å) Ge–As bond lengths. There are seven inequivalent As+2.93- sites. In the first As+2.93- site, As+2.93- is bonded in a 6-coordinate geometry to three K1+, one In3+, and two equivalent Ge4+ atoms. In the second As+2.93- site, As+2.93- is bonded to two equivalent K1+, two equivalent In3+, and one Ge4+ atom to form distorted AsK2In2Ge trigonal bipyramids that share corners with six AsK3In3 octahedra, corners with four equivalent AsK2Ge3 square pyramids, an edgeedge with one AsK2Ge3 square pyramid, and edges with two equivalent AsK2In2Ge trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–68°. In the third As+2.93- site, As+2.93- is bonded to two equivalent K1+ and three Ge4+ atoms to form distorted AsK2Ge3 square pyramids that share corners with four equivalent AsK2In2Ge trigonal bipyramids, edges with two equivalent AsK3InGe2 octahedra, edges with two equivalent AsK2Ge3 square pyramids, and an edgeedge with one AsK2In2Ge trigonal bipyramid. In the fourth As+2.93- site, As+2.93- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ge4+, and two equivalent As+2.93- atoms. Both As–As bond lengths are 2.54 Å. In the fifth As+2.93- site, As+2.93- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and two equivalent As+2.93- atoms. In the sixth As+2.93- site, As+2.93- is bonded to three K1+ and three In3+ atoms to form AsK3In3 octahedra that share corners with three AsK3In3 octahedra, corners with two equivalent AsK2In2Ge trigonal bipyramids, edges with two equivalent AsK3In3 octahedra, and a faceface with one AsK3InGe2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the seventh As+2.93- site, As+2.93- is bonded to three K1+, one In3+, and two equivalent Ge4+ atoms to form distorted AsK3InGe2 octahedra that share corners with two equivalent AsK3In3 octahedra, corners with four equivalent AsK2In2Ge trigonal bipyramids, edges with two equivalent AsK3InGe2 octahedra, edges with two equivalent AsK2Ge3 square pyramids, and a faceface with one AsK3In3 octahedra. The corner-sharing octahedral tilt angles are 69°.