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Materials Data on Te(NCl3)2 by Materials Project

N2TeCl6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four TeCl6 clusters. In each TeCl6 cluster, Te4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Te–Cl bond lengths are 2.37 Å. Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on TeH20C6(NCl3)2 by Materials Project

(C3H7NH3)2TeCl6 is Silicon tetrafluoride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four TeCl6 clusters. In each TeCl6 cluster, Te2- is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Te–Cl bond lengths are 2.58 Å. Cl1- is bonded in a single-bond geometry to one Te2- atom.

36 MATERIALS SCIENCE↗

Materials Data on TeH4C4(NCl3)2 by Materials Project

C4H4Te(NCl3)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two C4H4Te(NCl3)2 clusters. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one C+2.50+ and one N3- atom. The C–C bond length is 1.23 Å. The C–N bond length is 1.31 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one C+2.50+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a trigonal planar geometry to one C+2.50+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. H1+ is bonded in a single-bond geometry to one N3- atom. Te2- is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.52 Å) and two longer (3.14 Å) Te–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one C+2.50+ and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.

36 MATERIALS SCIENCE↗

Materials Data on Te2S4(NCl3)3 by Materials Project

N3S4Te2Cl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two N3S4 clusters and one Te2Cl9 ribbon oriented in the (0, -1, 1) direction. In each N3S4 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the Te2Cl9 ribbon, there are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.36–3.16 Å. In the second Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.38–2.98 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Te5+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Te5+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom.

36 MATERIALS SCIENCE↗