DOI: 10.17188/1681625
title: Materials Data on Te3WCl4O by Materials Project

description: WTe3OCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to two O2- and four Cl1- atoms to form corner-sharing WCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is one shorter (1.91 Å) and one longer (1.93 Å) W–O bond length. There are a spread of W–Cl bond distances ranging from 2.39–2.45 Å. In the second W6+ site, W6+ is bonded to two O2- and four Cl1- atoms to form corner-sharing WCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is one shorter (1.92 Å) and one longer (1.95 Å) W–O bond length. There are a spread of W–Cl bond distances ranging from 2.40–2.42 Å. In the third W6+ site, W6+ is bonded to two O2- and four Cl1- atoms to form corner-sharing WCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is one shorter (1.90 Å) and one longer (1.96 Å) W–O bond length. There are a spread of W–Cl bond distances ranging from 2.39–2.45 Å. In the fourth W6+ site, W6+ is bonded to two O2- and four Cl1- atoms to form corner-sharing WCl4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. There is one shorter (1.90 Å) and one longer (1.95 Å) W–O bond length. There are a spread of W–Cl bond distances ranging from 2.37–2.46 Å. There are twelve inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to two Te and three Cl1- atoms. Both Te–Te bond lengths are 2.74 Å. There are a spread of Te–Cl bond distances ranging from 3.70–3.80 Å. In the second Te site, Te is bonded in a 1-coordinate geometry to two Te and one Cl1- atom. The Te–Te bond length is 2.76 Å. The Te–Cl bond length is 3.38 Å. In the third Te site, Te is bonded in a 5-coordinate geometry to three Te and two Cl1- atoms. There are one shorter (2.75 Å) and one longer (3.29 Å) Te–Te bond lengths. There are one shorter (3.31 Å) and one longer (3.64 Å) Te–Cl bond lengths. In the fourth Te site, Te is bonded in a 6-coordinate geometry to two Te and four Cl1- atoms. The Te–Te bond length is 2.74 Å. There are a spread of Te–Cl bond distances ranging from 3.65–3.83 Å. In the fifth Te site, Te is bonded in a 1-coordinate geometry to three Te and one Cl1- atom. The Te–Te bond length is 2.76 Å. The Te–Cl bond length is 3.33 Å. In the sixth Te site, Te is bonded in a 1-coordinate geometry to two Te and one Cl1- atom. The Te–Cl bond length is 3.19 Å. In the seventh Te site, Te is bonded in a 5-coordinate geometry to two Te and three Cl1- atoms. Both Te–Te bond lengths are 2.74 Å. There are a spread of Te–Cl bond distances ranging from 3.65–3.79 Å. In the eighth Te site, Te is bonded in a 4-coordinate geometry to two Te and two Cl1- atoms. The Te–Te bond length is 2.76 Å. There are one shorter (3.33 Å) and one longer (3.65 Å) Te–Cl bond lengths. In the ninth Te site, Te is bonded in a 5-coordinate geometry to three Te and two Cl1- atoms. There are one shorter (2.75 Å) and one longer (3.23 Å) Te–Te bond lengths. There are one shorter (3.41 Å) and one longer (3.78 Å) Te–Cl bond lengths. In the tenth Te site, Te is bonded in a 5-coordinate geometry to two Te and three Cl1- atoms. The Te–Te bond length is 2.74 Å. There are a spread of Te–Cl bond distances ranging from 3.66–3.78 Å. In the eleventh Te site, Te is bonded in a 1-coordinate geometry to three Te and one Cl1- atom. The Te–Te bond length is 2.77 Å. The Te–Cl bond length is 3.36 Å. In the twelfth Te site, Te is bonded in a 1-coordinate geometry to two Te and one Cl1- atom. The Te–Cl bond length is 3.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two Te atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and three Te atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two Te atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W6+ and three Te atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Te atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two Te atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Te atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Te atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W6+ and two Te atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and two Te atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W6+ and two Te atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W6+ and two Te atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Te atom.