Materials Data on Sb2Te3WC4(OF3)4 by Materials Project

Abstract

WCSb2Te3OF12(CO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twelve formaldehyde molecules and one WCSb2Te3OF12 framework. In the WCSb2Te3OF12 framework, W4+ is bonded in a 6-coordinate geometry to three Te2- atoms. There are two shorter (2.87 Å) and one longer (2.89 Å) W–Te bond lengths. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one W4+, two equivalent Te2-, and three F1- atoms. Both Te–Te bond lengths are 2.78 Å. There are one shorter (2.88 Å) and two longer (3.23 Å) Te–F bond lengths. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one W4+, two Te2-, one O2-, and four F1- atoms. The Te–Te bond length is 2.78 Å. The Te–O bond length is 3.84 Å. There are a spread of Te–F bond distances ranging from 3.10–3.59 Å. O2- is bonded in a single-bond geometry to one C4+ and two equivalent Te2- atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and two equivalent Te2- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.