Materials Data on CsW3Br3Cl4 by Materials Project

Abstract

CsW3Br3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Br1- atoms to form distorted CsBr6 octahedra that share corners with six equivalent CsBr6Cl6 cuboctahedra and corners with six WBrCl4 square pyramids. There are three shorter (3.73 Å) and three longer (3.74 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to six Br1- and six Cl1- atoms to form distorted CsBr6Cl6 cuboctahedra that share corners with six equivalent CsBr6 octahedra, corners with six WBrCl4 square pyramids, and faces with six WBrCl4 square pyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are three shorter (3.92 Å) and three longer (4.23 Å) Cs–Br bond lengths. There are three shorter (3.84 Å) and three longer (3.99 Å) Cs–Cl bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to one Br1- and four Cl1- atoms to form WBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four WBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 64°. The W–Br bond length is 2.61 Å. There are a spread of W–Cl bond distances ranging from 2.51–2.53 Å. In the second W2+ site, W2+ is bonded to one Br1- and four Cl1- atoms to form WBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four WBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. The W–Br bond length is 2.61 Å. There are a spread of W–Cl bond distances ranging from 2.51–2.53 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one W2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 9-coordinate geometry to three equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms.