DOI: 10.17188/1284189
title: Materials Data on K(Zr3I7)4 by Materials Project

description: K(Zr3I7)4 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to three Zr+2.25+ and three I1- atoms. There are two shorter (2.64 Å) and one longer (2.68 Å) K–Zr bond lengths. There are two shorter (3.10 Å) and one longer (3.29 Å) K–I bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one Zr+2.25+ and three I1- atoms. The K–Zr bond length is 2.92 Å. There are two shorter (3.24 Å) and one longer (3.42 Å) K–I bond lengths. There are sixteen inequivalent Zr+2.25+ sites. In the first Zr+2.25+ site, Zr+2.25+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.87–3.08 Å. In the second Zr+2.25+ site, Zr+2.25+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.87–3.06 Å. In the third Zr+2.25+ site, Zr+2.25+ is bonded to five I1- atoms to form distorted ZrI5 square pyramids that share corners with two ZrKI5 octahedra and corners with two ZrI5 square pyramids. The corner-sharing octahedra tilt angles range from 100–103°. There are a spread of Zr–I bond distances ranging from 2.92–3.37 Å. In the fourth Zr+2.25+ site, Zr+2.25+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.87–3.11 Å. In the fifth Zr+2.25+ site, Zr+2.25+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.87–3.06 Å. In the sixth Zr+2.25+ site, Zr+2.25+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.90–3.21 Å. In the seventh Zr+2.25+ site, Zr+2.25+ is bonded to one K1+ and five I1- atoms to form distorted ZrKI5 octahedra that share corners with two ZrKI5 octahedra, a cornercorner with one ZrI5 square pyramid, and edges with two ZrKI5 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–I bond distances ranging from 2.83–3.19 Å. In the eighth Zr+2.25+ site, Zr+2.25+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Zr–I bond distances ranging from 2.76–3.16 Å. In the ninth Zr+2.25+ site, Zr+2.25+ is bonded in a distorted see-saw-like geometry to four I1- atoms. All Zr–I bond lengths are 2.94 Å. In the tenth Zr+2.25+ site, Zr+2.25+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are two shorter (2.91 Å) and two longer (2.92 Å) Zr–I bond lengths. In the eleventh Zr+2.25+ site, Zr+2.25+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are two shorter (2.91 Å) and two longer (2.98 Å) Zr–I bond lengths. In the twelfth Zr+2.25+ site, Zr+2.25+ is bonded in a 6-coordinate geometry to one K1+ and five I1- atoms. There are a spread of Zr–I bond distances ranging from 2.85–3.01 Å. In the thirteenth Zr+2.25+ site, Zr+2.25+ is bonded in a distorted see-saw-like geometry to four I1- atoms. All Zr–I bond lengths are 2.94 Å. In the fourteenth Zr+2.25+ site, Zr+2.25+ is bonded to one K1+ and five I1- atoms to form ZrKI5 octahedra that share corners with two equivalent ZrKI5 octahedra, corners with two equivalent ZrI5 square pyramids, and edges with two equivalent ZrKI5 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–I bond distances ranging from 2.85–3.18 Å. In the fifteenth Zr+2.25+ site, Zr+2.25+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.87 Å) and two longer (3.05 Å) Zr–I bond lengths. In the sixteenth Zr+2.25+ site, Zr+2.25+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are two shorter (2.92 Å) and two longer (2.93 Å) Zr–I bond lengths. There are thirty-three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+2.25+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+2.25+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Zr+2.25+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Zr+2.25+ atoms. In the sixth I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.25+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.25+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Zr+2.25+ atoms. In the ninth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.25+ atoms. In the tenth I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Zr+2.25+ atoms. In the eleventh I1- site, I1- is bonded in a bent 120 degrees geometry to two Zr+2.25+ atoms. In the twelfth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the thirteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.25+ atoms. In the fifteenth I1- site, I1- is bonded in an L-shaped geometry to two Zr+2.25+ atoms. In the sixteenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.25+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Zr+2.25+ atoms. In the eighteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the nineteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the twentieth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the twenty-first I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.25+ atoms. In the twenty-second I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the twenty-third I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the twenty-fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the twenty-fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+2.25+ atoms. In the twenty-sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the twenty-seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the twenty-eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.25+ atoms. In the twenty-ninth I1- site, I1- is bonded in a water-like geometry to two Zr+2.25+ atoms. In the thirtieth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Zr+2.25+ atoms. In the thirty-first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.25+ atoms. In the thirty-second I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three Zr+2.25+ atoms. In the thirty-third I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Zr+2.25+ atoms.