Materials Data on K3InF6 by Materials Project

Abstract

K3InF6 is Orthorhombic Perovskite-like structured and crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.21 Å. In the second K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share faces with four equivalent KF6 octahedra and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.21 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six InF6 octahedra and a faceface with one KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–36°. All K–F bond lengths are 2.58 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.66 Å) and two longer (2.81 Å) K–F bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 36°. All In–F bond lengths are 2.11 Å. In the second In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. All In–F bond lengths are 2.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom.