DOI: 10.17188/1697121
title: Materials Data on CsKZr6BCl15 by Materials Project

description: CsKZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–4.05 Å. In the second Cs1+ site, Cs1+ is bonded to eight Cl1- atoms to form distorted CsCl8 hexagonal bipyramids that share corners with four equivalent ZrBCl5 octahedra and edges with six ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cs–Cl bond distances ranging from 3.53–3.64 Å. K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.42–3.59 Å. There are five inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.29 Å. There are four shorter (2.58 Å) and one longer (2.65 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–B bond length is 2.31 Å. There are four shorter (2.57 Å) and one longer (2.79 Å) Zr–Cl bond lengths. In the third Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share a cornercorner with one CsCl8 hexagonal bipyramid, corners with two ZrBCl5 octahedra, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.72 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two ZrBCl5 octahedra, an edgeedge with one CsCl8 hexagonal bipyramid, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. The Zr–B bond length is 2.35 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.71 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two equivalent ZrBCl5 octahedra, edges with two equivalent CsCl8 hexagonal bipyramids, and edges with four equivalent ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.30 Å. There are four shorter (2.56 Å) and one longer (2.66 Å) Zr–Cl bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. In the second B3- site, B3- is bonded to six Zr+2.67+ atoms to form BZr6 octahedra that share corners with two equivalent ClCsK2Zr2 trigonal bipyramids. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two Zr+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two Zr+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent K1+ and two Zr+2.67+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.67+ atoms. In the eleventh Cl1- site, Cl1- is bonded to one Cs1+, two equivalent K1+, and two equivalent Zr+2.67+ atoms to form distorted ClCsK2Zr2 trigonal bipyramids that share corners with two equivalent BZr6 octahedra. The corner-sharing octahedral tilt angles are 2°.