DOI: 10.17188/1284235
title: Materials Data on K4Pt2I9 by Materials Project

description: K4Pt2I9 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are ten inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.67–3.88 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.60–3.87 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.60–3.88 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.65–3.89 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.66–3.86 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.58–3.86 Å. In the seventh K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.55–3.88 Å. In the eighth K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.67–3.87 Å. In the ninth K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.69–3.91 Å. In the tenth K site, K is bonded to six I atoms to form distorted KI6 octahedra that share corners with two equivalent PtI5 square pyramids, edges with two equivalent KI6 octahedra, and edges with two equivalent PtI5 square pyramids. There are a spread of K–I bond distances ranging from 3.58–3.63 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to five I atoms to form corner-sharing PtI5 square pyramids. There are a spread of Pt–I bond distances ranging from 2.67–2.94 Å. In the second Pt site, Pt is bonded to five I atoms to form corner-sharing PtI5 square pyramids. There are four shorter (2.68 Å) and one longer (2.94 Å) Pt–I bond lengths. In the third Pt site, Pt is bonded to five I atoms to form PtI5 square pyramids that share a cornercorner with one KI6 octahedra, a cornercorner with one PtI5 square pyramid, and an edgeedge with one KI6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Pt–I bond distances ranging from 2.68–2.91 Å. There are fourteen inequivalent I sites. In the first I site, I is bonded to four K and two equivalent Pt atoms to form a mixture of face and corner-sharing IK4Pt2 octahedra. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to two K and one Pt atom. In the third I site, I is bonded in a 3-coordinate geometry to two K and one Pt atom. In the fourth I site, I is bonded to four K and one Pt atom to form IK4Pt trigonal bipyramids that share corners with two equivalent IK4Pt2 octahedra, corners with five IK4Pt trigonal bipyramids, edges with four IK4Pt trigonal bipyramids, and a faceface with one IK4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. In the fifth I site, I is bonded to four K and one Pt atom to form IK4Pt trigonal bipyramids that share corners with two equivalent IK4Pt2 octahedra, corners with five IK4Pt trigonal bipyramids, edges with four IK4Pt trigonal bipyramids, and a faceface with one IK4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. In the sixth I site, I is bonded in a 3-coordinate geometry to two equivalent K and one Pt atom. In the seventh I site, I is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Pt atom. In the eighth I site, I is bonded to four K and two equivalent Pt atoms to form a mixture of face and corner-sharing IK4Pt2 octahedra. In the ninth I site, I is bonded to four K and one Pt atom to form distorted IK4Pt trigonal bipyramids that share corners with two equivalent IK4Pt2 octahedra, corners with five IK4Pt trigonal bipyramids, edges with four IK4Pt trigonal bipyramids, and a faceface with one IK3Pt2 square pyramid. The corner-sharing octahedra tilt angles range from 42–65°. In the tenth I site, I is bonded to four K and one Pt atom to form IK4Pt trigonal bipyramids that share corners with two equivalent IK3Pt2 square pyramids, corners with five IK4Pt trigonal bipyramids, edges with four IK4Pt trigonal bipyramids, and a faceface with one IK4Pt2 octahedra. In the eleventh I site, I is bonded in a 3-coordinate geometry to two K and one Pt atom. In the twelfth I site, I is bonded in a distorted T-shaped geometry to two K and one Pt atom. In the thirteenth I site, I is bonded to three K and two equivalent Pt atoms to form a mixture of face, edge, and corner-sharing IK3Pt2 square pyramids. In the fourteenth I site, I is bonded to four K and one Pt atom to form IK4Pt trigonal bipyramids that share a cornercorner with one IK3Pt2 square pyramid, corners with five IK4Pt trigonal bipyramids, an edgeedge with one IK3Pt2 square pyramid, and edges with four equivalent IK4Pt trigonal bipyramids.