Materials Data on RbZr6BCl15 by Materials Project

Abstract

RbZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.61 Å. There are five inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ 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 2.32 Å. There are four shorter (2.55 Å) and one longer (2.67 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ 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 0–42°. The Zr–B bond length is 2.32 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.76 Å. In the third Zr+2.83+ site, Zr+2.83+ 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 1–48°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. In the fourth Zr+2.83+ site, Zr+2.83+ 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 2.31 Å. There are four shorter (2.57 Å) and one longer (2.66 Å) Zr–Cl bond lengths. In the fifth Zr+2.83+ site, Zr+2.83+ 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 0–48°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. In the second B3- site, B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.83+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms.