DOI: 10.17188/1674053
title: Materials Data on CsZr18(PI14)3 by Materials Project

description: CsZr18(PI14)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with eight ZrPI5 octahedra and edges with four ZrPI5 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Cs–I bond distances ranging from 3.90–4.32 Å. There are twelve inequivalent Zr+2.33+ sites. In the first Zr+2.33+ site, Zr+2.33+ is bonded in a 6-coordinate geometry to one P+0.33- and five I1- atoms. The Zr–P bond length is 2.45 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.49 Å. In the second Zr+2.33+ site, Zr+2.33+ is bonded in a 6-coordinate geometry to one P+0.33- and five I1- atoms. The Zr–P bond length is 2.45 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.49 Å. In the third Zr+2.33+ site, Zr+2.33+ is bonded in a 6-coordinate geometry to one P+0.33- and five I1- atoms. The Zr–P bond length is 2.45 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.52 Å. In the fourth Zr+2.33+ site, Zr+2.33+ is bonded in a 6-coordinate geometry to one P+0.33- and five I1- atoms. The Zr–P bond length is 2.44 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.53 Å. In the fifth Zr+2.33+ site, Zr+2.33+ is bonded in a 6-coordinate geometry to one P+0.33- and five I1- atoms. The Zr–P bond length is 2.45 Å. There are four shorter (2.90 Å) and one longer (3.53 Å) Zr–I bond lengths. In the sixth Zr+2.33+ site, Zr+2.33+ is bonded in a 6-coordinate geometry to one P+0.33- and five I1- atoms. The Zr–P bond length is 2.45 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.52 Å. In the seventh Zr+2.33+ site, Zr+2.33+ is bonded to one P+0.33- and five I1- atoms to form ZrPI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two ZrPI5 octahedra, and edges with two ZrPI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–P bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.90–3.16 Å. In the eighth Zr+2.33+ site, Zr+2.33+ is bonded to one P+0.33- and five I1- atoms to form ZrPI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two ZrPI5 octahedra, and edges with two ZrPI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–P bond length is 2.52 Å. There are a spread of Zr–I bond distances ranging from 2.90–3.16 Å. In the ninth Zr+2.33+ site, Zr+2.33+ is bonded to one P+0.33- and five I1- atoms to form a mixture of edge and corner-sharing ZrPI5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–P bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.16 Å. In the tenth Zr+2.33+ site, Zr+2.33+ is bonded to one P+0.33- and five I1- atoms to form ZrPI5 octahedra that share corners with two ZrPI5 octahedra, an edgeedge with one CsI12 cuboctahedra, and edges with two equivalent ZrPI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–P bond length is 2.52 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.16 Å. In the eleventh Zr+2.33+ site, Zr+2.33+ is bonded to one P+0.33- and five I1- atoms to form ZrPI5 octahedra that share corners with two ZrPI5 octahedra, an edgeedge with one CsI12 cuboctahedra, and edges with two ZrPI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–P bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.16 Å. In the twelfth Zr+2.33+ site, Zr+2.33+ is bonded to one P+0.33- and five I1- atoms to form a mixture of edge and corner-sharing ZrPI5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–P bond length is 2.52 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.15 Å. There are four inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in an octahedral geometry to six Zr+2.33+ atoms. In the second P+0.33- site, P+0.33- is bonded in an octahedral geometry to six Zr+2.33+ atoms. In the third P+0.33- site, P+0.33- is bonded in an octahedral geometry to six Zr+2.33+ atoms. In the fourth P+0.33- site, P+0.33- is bonded in an octahedral geometry to six Zr+2.33+ atoms. There are twenty-five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.33+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.33+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.33+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.33+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.33+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.33+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.33+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Zr+2.33+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Zr+2.33+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to three Zr+2.33+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to three Zr+2.33+ atoms. In the twelfth I1- site, I1- is bonded in a 2-coordinate geometry to three Zr+2.33+ atoms. In the thirteenth I1- site, I1- is bonded in a 2-coordinate geometry to three Zr+2.33+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.33+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.33+ atoms. In the sixteenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.33+ atoms. In the seventeenth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.33+ atoms. In the eighteenth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.33+ atoms. In the nineteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.33+ atoms. In the twentieth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.33+ atoms. In the twenty-first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.33+ atoms. In the twenty-second I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.33+ atoms. In the twenty-third I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.33+ atoms. In the twenty-fourth I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.33+ atoms. In the twenty-fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr+2.33+ atoms.