Materials Data on W2Se17Cl12 by Materials Project

Abstract

W2Se17Cl12 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one W2Se17Cl12 sheet oriented in the (0, 1, 0) direction. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.34 Å) and two longer (2.37 Å) W–Cl bond lengths. In the second W6+ site, W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of W–Cl bond distances ranging from 2.32–2.40 Å. There are seventeen inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to two Se atoms. There are one shorter (2.32 Å) and one longer (2.46 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.39 Å. In the third Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.33 Å. In the fourth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.41 Å. In the fifth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.28 Å. In the sixth Se site, Se is bonded in a 4-coordinate geometry to two Se and two Cl1- atoms. The Se–Se bond length is 2.56 Å. There are one shorter (3.60 Å) and one longer (3.62 Å) Se–Cl bond lengths. In the seventh Se site, Se is bonded in a 4-coordinate geometry to three Se and one Cl1- atom. The Se–Se bond length is 2.39 Å. The Se–Cl bond length is 3.51 Å. In the eighth Se site, Se is bonded in a T-shaped geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.36 Å. The Se–Cl bond length is 3.46 Å. In the ninth Se site, Se is bonded in a T-shaped geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.35 Å. The Se–Cl bond length is 3.37 Å. In the tenth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.39 Å. In the eleventh Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are one shorter (2.46 Å) and one longer (2.56 Å) Se–Se bond lengths. In the twelfth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.28 Å. In the thirteenth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.40 Å. In the fourteenth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.34 Å. In the fifteenth Se site, Se is bonded in a distorted water-like geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.38 Å. The Se–Cl bond length is 3.62 Å. In the sixteenth Se site, Se is bonded in a T-shaped geometry to two Se and one Cl1- atom. The Se–Se bond length is 2.32 Å. The Se–Cl bond length is 3.43 Å. In the seventeenth Se site, Se is bonded in a 2-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.61 Å) Se–Cl bond lengths. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and two Se atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and two Se atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Se atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and one Se 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 single-bond geometry to one W6+ and two Se atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ and one Se atom.