DOI: 10.17188/1197145
title: Materials Data on K2In2As3 by Materials Project

description: K2In2As3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six As+2.67- atoms to form distorted KAs6 octahedra that share corners with eight InAs4 tetrahedra, an edgeedge with one KAs6 octahedra, and edges with four InAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.31–3.67 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of K–As bond distances ranging from 3.35–3.92 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five As+2.67- atoms. There are a spread of K–As bond distances ranging from 3.50–3.66 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five As+2.67- atoms. There are a spread of K–As bond distances ranging from 3.21–3.75 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four As+2.67- atoms to form InAs4 tetrahedra that share corners with two equivalent KAs6 octahedra, corners with five InAs4 tetrahedra, and an edgeedge with one InAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of In–As bond distances ranging from 2.73–2.79 Å. In the second In3+ site, In3+ is bonded to four As+2.67- atoms to form InAs4 tetrahedra that share corners with three equivalent KAs6 octahedra, corners with five InAs4 tetrahedra, an edgeedge with one KAs6 octahedra, and an edgeedge with one InAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of In–As bond distances ranging from 2.68–2.77 Å. In the third In3+ site, In3+ is bonded to four As+2.67- atoms to form InAs4 tetrahedra that share corners with two equivalent KAs6 octahedra, corners with five InAs4 tetrahedra, edges with two equivalent KAs6 octahedra, and an edgeedge with one InAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–61°. There are a spread of In–As bond distances ranging from 2.70–2.73 Å. In the fourth In3+ site, In3+ is bonded to four As+2.67- atoms to form InAs4 tetrahedra that share a cornercorner with one KAs6 octahedra, corners with five InAs4 tetrahedra, an edgeedge with one KAs6 octahedra, and an edgeedge with one InAs4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of In–As bond distances ranging from 2.67–2.85 Å. There are six inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to four K1+, two In3+, and one As+2.67- atom. The As–As bond length is 2.51 Å. In the second As+2.67- site, As+2.67- is bonded in a 6-coordinate geometry to three K1+ and three In3+ atoms. In the third As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to four K1+, two In3+, and one As+2.67- atom. In the fourth As+2.67- site, As+2.67- is bonded to four K1+ and three In3+ atoms to form distorted edge-sharing AsK4In3 pentagonal bipyramids. In the fifth As+2.67- site, As+2.67- is bonded in a 6-coordinate geometry to three K1+ and three In3+ atoms. In the sixth As+2.67- site, As+2.67- is bonded to four K1+ and three In3+ atoms to form distorted edge-sharing AsK4In3 pentagonal bipyramids.