Materials Data on Te3MoCl16 by Materials Project

Abstract

MoTe3Cl16 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two MoTe3Cl16 ribbons oriented in the (0, 0, 1) direction. Mo4+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share edges with three TeCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.28–2.49 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one TeCl6 octahedra, an edgeedge with one MoCl6 octahedra, and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–Cl bond distances ranging from 2.35–3.07 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with two equivalent TeCl6 octahedra and an edgeedge with one MoCl6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–Cl bond distances ranging from 2.35–2.99 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Mo4+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Mo4+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Te4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.