Materials Data on Te2Mo3Se7Br10 by Materials Project

Abstract

Mo3Te2Se7Br10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and one Br1- atom to form distorted face-sharing MoSe5Br pentagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.48–2.65 Å. The Mo–Br bond length is 2.69 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two equivalent Br1- atoms to form distorted MoSe5Br2 pentagonal bipyramids that share an edgeedge with one MoSe5Br2 pentagonal bipyramid, a faceface with one MoSe5Br2 pentagonal bipyramid, and a faceface with one MoSe5Br pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.68 Å) and one longer (2.73 Å) Mo–Br bond lengths. In the third Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two equivalent Br1- atoms to form distorted MoSe5Br2 pentagonal bipyramids that share an edgeedge with one MoSe5Br2 pentagonal bipyramid, a faceface with one MoSe5Br2 pentagonal bipyramid, and a faceface with one MoSe5Br pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.68 Å) and one longer (2.74 Å) Mo–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.53–2.88 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.57–2.99 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to two Mo+5.33+ and one Br1- atom. The Se–Br bond length is 3.27 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two Mo+5.33+, one Se2-, and four Br1- atoms. The Se–Se bond length is 2.34 Å. There are a spread of Se–Br bond distances ranging from 3.10–3.96 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Mo+5.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one Br1- atom. The Se–Se bond length is 2.34 Å. The Se–Br bond length is 3.18 Å. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one Br1- atom. The Se–Br bond length is 3.58 Å. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one Se2- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mo+5.33+ and one Se2- atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mo+5.33+ and one Se2- atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Mo+5.33+ and one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to one Te4+ and three Se2- atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ and one Se2- atom. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Te4+ and one Se2- atom.