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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TeCl4 by Materials Project

TeCl4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TeCl4 clusters. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.37–2.94 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.36–2.96 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. 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 3-coordinate geometry to three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Bi2(TeCl4)2 by Materials Project

Hg3Bi2(TeCl4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are two shorter (3.18 Å) and two longer (3.36 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form distorted edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are a spread of Hg–Cl bond distances ranging from 3.28–3.47 Å. Bi3+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.45 Å. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Cl1- atoms. There are one shorter (3.64 Å) and one longer (3.66 Å) Te–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeS4(NCl)4 by Materials Project

(NS)4TeCl4 is alpha carbon monoxide-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four TeCl4 clusters. In each TeCl4 cluster, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.48–2.54 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗