Materials Data on Cs5CoAgCl8 by Materials Project

Abstract

Cs5CoAgCl8 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.71 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.75 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.70 Å. Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.26 Å) and three longer (2.27 Å) Co–Cl bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.43–3.49 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Cs1+ and one Ag1+ atom. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Ag1+ atoms. In the third Cl1- site, Cl1- is bonded to six Cs1+ atoms to form a mixture of distorted edge and corner-sharing ClCs6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. In the fourth Cl1- site, Cl1- is bonded to five Cs1+ and one Ag1+ atom to form distorted ClCs5Ag octahedra that share corners with six equivalent ClCs5Ag octahedra, a cornercorner with one ClCs6 pentagonal pyramid, and an edgeedge with one ClCs6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 1–42°. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom.