Materials Data on CrPb6(Cl3O4)2 by Materials Project

CrPb6(O4Cl3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 1.86 Å. Pb+2.67+ is bonded in a 6-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.94 Å. There are one shorter (2.95 Å) and one longer (3.15 Å) Pb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr6+ and two equivalent Pb+2.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb+2.67+ and one O2- atom. The O–O bond length is 1.26 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent Pb+2.67+ atoms.

CrPb6(O4Cl3)2 结晶于三方晶系R-3空间群。其结构为三维框架结构。六价铬离子（Cr6+）采取八面体配位构型，与六个等价的二价氧离子（O2-）配位，所有Cr-O键长均为1.86埃。铅离子（平均价态+2.67，Pb+2.67+）采取六配位构型，与三个O2-和两个等价的Cl1-配位，Pb-O键长分布范围为2.34~2.94埃；Pb-Cl键长分别为较短的2.95埃与较长的3.15埃。体系中存在两个不等价的O2-位点：在第一个O2-位点中，O2-以单配位构型键合于1个Cr6+与2个等价的Pb+2.67+；在第二个O2-位点中，O2-以单配位构型键合于3个等价的Pb+2.67+与1个O2-，该位点的O-O键长为1.26埃。Cl1-以双配位构型键合于2个等价的Pb+2.67+。