Materials Data on Te4MoBr by Materials Project

Abstract

MoTe4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mo3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Mo–Te bond distances ranging from 2.75–2.90 Å. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and three equivalent Br1- atoms. The Te–Te bond length is 2.83 Å. There are a spread of Te–Br bond distances ranging from 2.98–4.06 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and two equivalent Br1- atoms. There are one shorter (3.81 Å) and one longer (4.06 Å) Te–Br bond lengths. In the third Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and two equivalent Br1- atoms. The Te–Te bond length is 2.71 Å. There are one shorter (3.58 Å) and one longer (4.22 Å) Te–Br bond lengths. In the fourth Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and three equivalent Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.30–4.15 Å. Br1- is bonded in a 2-coordinate geometry to ten Te+0.50- atoms.