Materials Data on Ta2Se17Br12 by Materials Project

Abstract

(Ta)2(Se)17(Br)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules, four tantalum molecules, and two Se clusters. In each Se cluster, there are seventeen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.33 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.32 Å) and one longer (2.47 Å) Se–Se bond lengths. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.45 Å. In the fifth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.39 Å. In the sixth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.34 Å. In the seventh Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.41 Å. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.28 Å. In the ninth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.57 Å. In the tenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Se2- atoms. The Se–Se bond length is 2.39 Å. In the eleventh Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.36 Å. In the twelfth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.35 Å. In the thirteenth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.39 Å. In the fourteenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Se2- atoms. The Se–Se bond length is 2.56 Å. In the fifteenth Se2- site, Se2- is bonded in a distorted water-like geometry to two Se2- atoms. The Se–Se bond length is 2.28 Å. In the sixteenth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.40 Å. In the seventeenth Se2- site, Se2- is bonded in a distorted water-like geometry to two Se2- atoms.