Materials Data on TaBi4ClO8 by Materials Project

Abstract

Bi4TaO8Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) Ta–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.83 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.24 Å. All Bi–Cl bond lengths are 3.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.