Materials Data on TeMo3Se7I6 by Materials Project

Mo3TeSe7I6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mo3TeSe7I6 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two I1- atoms to form distorted MoSe5I2 pentagonal bipyramids that share an edgeedge with one MoSe5I2 pentagonal bipyramid, a faceface with one MoSe5I2 pentagonal bipyramid, and a faceface with one MoSe5I pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.50–2.63 Å. There are one shorter (2.88 Å) and one longer (2.90 Å) Mo–I bond lengths. In the second Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and one I1- atom to form distorted face-sharing MoSe5I pentagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. The Mo–I bond length is 2.91 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to five Se2- and two I1- atoms to form distorted MoSe5I2 pentagonal bipyramids that share an edgeedge with one MoSe5I2 pentagonal bipyramid, a faceface with one MoSe5I2 pentagonal bipyramid, and a faceface with one MoSe5I pentagonal pyramid. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. There are one shorter (2.85 Å) and one longer (2.93 Å) Mo–I bond lengths. Te4+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.08 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+5.33+ atoms. In the third Se2- site, Se2- is bonded in a 11-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 4.00 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 3.13 Å. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+ and one I1- atom. The Se–I bond length is 3.15 Å. In the sixth Se2- site, Se2- is bonded in a 11-coordinate geometry to two Mo+5.33+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+5.33+, one Se2-, and one I1- atom. The Se–I bond length is 3.14 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth I1- site, I1- is bonded in a 8-coordinate geometry to four Se2- atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.33+ and one Te4+ atom.