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DOE OSTI2020

Materials Data on Al(TeCl2)2 by Materials Project

AlCl4(Te)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four tellurium tetramer molecules and eight AlCl4 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are two shorter (2.14 Å) and two longer (2.19 Å) Al–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Te2Cl7 by Materials Project

Al2Cl7(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two tellurium tetramer molecules and four Al2Cl7 clusters. In each Al2Cl7 cluster, there are two inequivalent Al sites. In the first Al site, Al is bonded to four Cl atoms to form corner-sharing AlCl4 tetrahedra. There are a spread of Al–Cl bond distances ranging from 2.12–2.29 Å. In the second Al site, Al is bonded to four Cl atoms to form corner-sharing AlCl4 tetrahedra. There are a spread of Al–Cl bond distances ranging from 2.12–2.29 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the seventh Cl site, Cl is bonded in a water-like geometry to two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Te2Cl7 by Materials Project

Ga2TeCl7Te crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four tellurium molecules and two Ga2TeCl7 ribbons oriented in the (2, 0, 1) direction. In each Ga2TeCl7 ribbon, there are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.34 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. Te1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. Both Te–Cl bond lengths are 3.31 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ and one Te1+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two Ga+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsH5C2(OF3)2 by Materials Project

C2AsH5(OF3)2 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2AsH5(OF3)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.09 Å. The C–O bond length is 1.48 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.09 Å. Both C–O bond lengths are 1.28 Å. As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.51 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one As3- and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- atom.

36 MATERIALS SCIENCE↗
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Materials Data on NbTe7Br5O by Materials Project

NbOBr4(Te)3Te4Br crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twelve tellurium molecules; four Te4Br clusters; and two NbOBr4 ribbons oriented in the (1, 0, 0) direction. In each Te4Br cluster, there are two inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.46 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.38 Å. Br1- is bonded in a 2-coordinate geometry to four Te+0.57+ atoms. In each NbOBr4 ribbon, Nb3+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.78 Å) and one longer (2.32 Å) Nb–O bond lengths. There are two shorter (2.57 Å) and two longer (2.58 Å) Nb–Br bond lengths. O2- is bonded in a distorted linear geometry to two equivalent Nb3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nb2Te4Cl10O by Materials Project

Nb2Te2OCl10(Te)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two tellurium molecules and one Nb2Te2OCl10 ribbon oriented in the (1, 0, 1) direction. In the Nb2Te2OCl10 ribbon, Nb4+ is bonded to one O2- and five Cl1- atoms to form corner-sharing NbCl5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–O bond length is 1.91 Å. There are a spread of Nb–Cl bond distances ranging from 2.35–2.51 Å. Te1+ is bonded in a distorted single-bond geometry to two Cl1- atoms. There are one shorter (3.14 Å) and one longer (3.32 Å) Te–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb4+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ and one Te1+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2SN3Cl5O by Materials Project

P2N3SOCl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four P2N3SOCl5 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. There are one shorter (1.99 Å) and one longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.00 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.57 Å. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.57 Å. S2- is bonded to two N+0.33-, one O2-, and one Cl1- atom to form distorted SN2ClO tetrahedra that share corners with two PN2Cl2 tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.09 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on AsS by Materials Project

SAs is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SAs clusters. there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.30 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.22 Å. In the fourth As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ClF3 by Materials Project

ClF3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ClF3 clusters. Cl is bonded in a T-shaped geometry to three F atoms. There is one shorter (1.64 Å) and two longer (1.75 Å) Cl–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Cl3OF5 by Materials Project

As2OCl3F5 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four As2OCl3F5 clusters. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The As–O bond length is 1.93 Å. There are a spread of As–F bond distances ranging from 1.76–1.78 Å. In the second As5+ site, As5+ is bonded to one O2- and three Cl1- atoms to form corner-sharing AsCl3O tetrahedra. The corner-sharing octahedral tilt angles are 53°. The As–O bond length is 1.70 Å. There are one shorter (2.10 Å) and two longer (2.11 Å) As–Cl bond lengths. O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Te4As2S(OF6)2 by Materials Project

(Te)2AsTe2F6AsF6SO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules, eight tellurium molecules, four AsF6 clusters, and four AsTe2F6 clusters. In each AsF6 cluster, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In each AsTe2F6 cluster, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. Te4+ is bonded in a 1-coordinate geometry to one F1- atom. The Te–F bond length is 2.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1+ and two equivalent Te4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SbCNCl4O by Materials Project

CSbNOCl4 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two CSbNOCl4 clusters. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.28 Å. Sb5+ is bonded in an octahedral geometry to one N3-, one O2-, and four Cl1- atoms. The Sb–N bond length is 2.30 Å. The Sb–O bond length is 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. N3- is bonded in a 3-coordinate geometry to two equivalent C4+ and one Sb5+ atom. O2- is bonded in a distorted L-shaped geometry to one C4+ and one Sb5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3As2S(OF6)2 by Materials Project

(Te)3AsTeF6AsTe2F6(AsF6)2(SO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules, six tellurium molecules, four AsF6 clusters, two AsTe2F6 clusters, and two AsTeF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each AsTe2F6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. There are two inequivalent Te+2.67+ sites. In the first Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one F1- atom. The Te–F bond length is 2.84 Å. In the second Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one F1- atom. The Te–F bond length is 2.82 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te+2.67+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te+2.67+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each AsTeF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. Te+2.67+ is bonded in a distorted single-bond geometry to one F1- atom. The Te–F bond length is 2.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te+2.67+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdC2S2(O4F)2 by Materials Project

PdC2S2(O4F)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PdC2S2(O4F)2 clusters. Pd2+ is bonded in a square co-planar geometry to two C4+ and two O2- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Pd–C bond length. Both Pd–O bond lengths are 2.05 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. The S–F bond length is 1.61 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.43–1.51 Å. The S–F bond length is 1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Te2WCl6 by Materials Project

WCl6(Te)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four tellurium molecules and two tungsten(vi) chloride molecules.

36 MATERIALS SCIENCE↗
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Materials Data on Nb(Te2I3)2 by Materials Project

Nb(TeI3)2(Te)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four tellurium molecules and two Nb(TeI3)2 clusters. In each Nb(TeI3)2 cluster, Nb2+ is bonded in an L-shaped geometry to two I1- atoms. There are one shorter (2.99 Å) and one longer (3.00 Å) Nb–I bond lengths. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.20 Å. In the second Te1+ site, Te1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.18 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te1+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Te1+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Te1+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Te1+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te1+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Te3WICl6 by Materials Project

WTeICl6(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four WTeICl6 clusters. In each WTeICl6 cluster, W6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of W–Cl bond distances ranging from 2.30–2.40 Å. Te+0.33+ is bonded in a linear geometry to one I1- and one Cl1- atom. The Te–I bond length is 2.71 Å. The Te–Cl bond length is 3.19 Å. I1- is bonded in a distorted single-bond geometry to one Te+0.33+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ and one Te+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. 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+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ag4Te(NO3)2 by Materials Project

(Ag2NO3)2Te crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four tellurium molecules and one Ag2NO3 framework. In the Ag2NO3 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.35 Å) and one longer (2.62 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.73 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and one N1+ atom.

36 MATERIALS SCIENCE↗