Materials Data on Cs2LaTa6(Br5O)3 by Materials Project
Cs2LaTa6Br15O3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.76–3.93 Å. La is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All La–O bond lengths are 2.57 Å. All La–Br bond lengths are 3.31 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.78 Å. O is bonded in a 3-coordinate geometry to one La and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Cs, one La, and one Ta atom. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms.