Materials Data on RbVCuF6 by Materials Project

RbVCuF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.03–3.31 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of V–F bond distances ranging from 1.93–1.98 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–F bond distances ranging from 1.90–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent Cu1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V4+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V4+, and one Cu1+ atom.

RbVCuF₆结晶于正交晶系（orthorhombic）Pnma空间群。该结构为三维骨架结构。Rb⁺（Rb1+）以10配位构型（10-coordinate geometry）与10个F⁻（F1-）成键，其Rb–F键的键长分布区间为3.03~3.31 Å。V⁴+（V4+）与6个F⁻成键形成VF₆八面体（VF₆ octahedra），该八面体可与2个等价的VF₆八面体以及4个等价的CuF₆八面体共享顶点，这类共享顶点的八面体倾斜角区间为30°~63°，其V–F键的键长分布区间为1.93~1.98 Å。Cu⁺（Cu1+）与6个F⁻成键形成CuF₆八面体（CuF₆ octahedra），该八面体可与2个等价的CuF₆八面体以及4个等价的VF₆八面体共享顶点，这类共享顶点的八面体倾斜角区间为48°~63°，其Cu–F键的键长分布区间为1.90~2.29 Å。体系中存在4个不等价的F⁻位点：在第一个F⁻位点中，F⁻以畸变的120°弯曲配位构型（distorted bent 120 degrees geometry）与1个Rb⁺以及2个等价的Cu⁺成键；在第二个F⁻位点中，F⁻采用2配位构型（2-coordinate geometry）与2个等价的Rb⁺、1个V⁴+以及1个Cu⁺成键；在第三个F⁻位点中，F⁻以150°弯曲配位构型（bent 150 degrees geometry）与1个Rb⁺以及2个等价的V⁴+成键；在第四个F⁻位点中，F⁻采用2配位构型与2个等价的Rb⁺、1个V⁴+以及1个Cu⁺成键。