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DOE OSTI2020

Materials Data on Dy4Te3S4 by Materials Project

Dy4Te3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded to three Te+1.33- and four S2- atoms to form distorted DyTe3S4 pentagonal bipyramids that share corners with three equivalent DyTe3S4 pentagonal bipyramids, corners with four equivalent SDy4Te2 tetrahedra, corners with four equivalent SDy4Te2 trigonal pyramids, edges with six equivalent DyTe3S4 pentagonal bipyramids, and faces with two equivalent DyTe3S4 pentagonal bipyramids. There are a spread of Dy–Te bond distances ranging from 3.11–3.34 Å. There are a spread of Dy–S bond distances ranging from 2.68–2.76 Å. There are two inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 10-coordinate geometry to four equivalent Dy3+, two Te+1.33-, and four S2- atoms. There are one shorter (2.83 Å) and one longer (3.88 Å) Te–Te bond lengths. There are two shorter (3.81 Å) and two longer (3.86 Å) Te–S bond lengths. In the second Te+1.33- site, Te+1.33- is bonded in a square co-planar geometry to four equivalent Dy3+ and two equivalent Te+1.33- atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Dy3+ and two equivalent Te+1.33- atoms to form distorted SDy4Te2 trigonal pyramids that share corners with eight equivalent DyTe3S4 pentagonal bipyramids, corners with four equivalent SDy4Te2 tetrahedra, edges with four equivalent SDy4Te2 tetrahedra, and edges with three equivalent SDy4Te2 trigonal pyramids. In the second S2- site, S2- is bonded to four equivalent Dy3+ and two equivalent Te+1.33- atoms to form distorted SDy4Te2 tetrahedra that share corners with eight equivalent DyTe3S4 pentagonal bipyramids, corners with four equivalent SDy4Te2 trigonal pyramids, edges with three equivalent SDy4Te2 tetrahedra, and edges with four equivalent SDy4Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Te7MoCl3O23 by Materials Project

Pr5MoTe7O23Cl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.75 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.59 Å. The Pr–Cl bond length is 3.07 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.59 Å. The Pr–Cl bond length is 3.06 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.00 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.98 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are seven inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.29 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.29 Å. In the third Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are one shorter (3.25 Å) and one longer (3.37 Å) Te–Cl bond lengths. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. The Te–Cl bond length is 3.22 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. The Te–Cl bond length is 3.45 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are one shorter (3.24 Å) and one longer (3.40 Å) Te–Cl bond lengths. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There is two shorter (1.90 Å) and one longer (1.97 Å) Te–O bond length. There are one shorter (3.22 Å) and one longer (3.39 Å) Te–Cl bond lengths. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.22 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.22 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.48 Å) and one longer (3.53 Å) O–Cl bond lengths. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.47 Å) and one longer (3.53 Å) O–Cl bond lengths. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.29 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.40 Å. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Te4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Te4+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.43 Å. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Te4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to five Te4+ and five O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu7(NiTe)2 by Materials Project

Lu7(NiTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to three equivalent Ni and one Te atom. There are two shorter (2.74 Å) and one longer (3.12 Å) Lu–Ni bond lengths. The Lu–Te bond length is 3.13 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.15 Å) and one longer (3.19 Å) Lu–Te bond lengths. In the third Lu site, Lu is bonded in a 5-coordinate geometry to two equivalent Ni and three Te atoms. Both Lu–Ni bond lengths are 2.73 Å. There are one shorter (3.07 Å) and two longer (3.14 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni and two equivalent Te atoms. Both Lu–Ni bond lengths are 2.76 Å. Both Lu–Te bond lengths are 3.11 Å. Ni is bonded in a 7-coordinate geometry to seven Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu7(TePd)2 by Materials Project

Lu7(PdTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to three equivalent Pd and one Te atom. There are two shorter (2.81 Å) and one longer (3.15 Å) Lu–Pd bond lengths. The Lu–Te bond length is 3.11 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three Te atoms. There are two shorter (3.20 Å) and one longer (3.23 Å) Lu–Te bond lengths. In the third Lu site, Lu is bonded in a 5-coordinate geometry to two equivalent Pd and three Te atoms. Both Lu–Pd bond lengths are 2.82 Å. There are one shorter (3.07 Å) and two longer (3.14 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Te atoms. Both Lu–Pd bond lengths are 2.87 Å. Both Lu–Te bond lengths are 3.12 Å. Pd is bonded in a 7-coordinate geometry to seven Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe4 by Materials Project

TaTe4 crystallizes in the tetragonal P4/ncc space group. The structure is one-dimensional and consists of two TaTe4 ribbons oriented in the (0, 0, 1) direction. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are four shorter (2.82 Å) and four longer (2.99 Å) Ta–Te bond lengths. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are four shorter (2.83 Å) and four longer (2.99 Å) Ta–Te bond lengths. In the third Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are four shorter (2.92 Å) and four longer (2.93 Å) Ta–Te bond lengths. There are three inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 3-coordinate geometry to two Ta5+ atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 3-coordinate geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Te3I by Materials Project

Al3Te3I crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Al3Te3I ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Al sites. In the first Al site, Al is bonded to three Te and one I atom to form corner-sharing AlTe3I tetrahedra. There are one shorter (2.67 Å) and two longer (2.69 Å) Al–Te bond lengths. The Al–I bond length is 2.53 Å. In the second Al site, Al is bonded to one Al and three Te atoms to form distorted corner-sharing AlAlTe3 tetrahedra. The Al–Al bond length is 2.56 Å. There are one shorter (2.69 Å) and two longer (2.72 Å) Al–Te bond lengths. In the third Al site, Al is bonded to one Al and three Te atoms to form distorted corner-sharing AlAlTe3 tetrahedra. All Al–Te bond lengths are 2.70 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. In the second Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. In the third Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. I is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Te4Cl5 by Materials Project

Re3Te4Cl5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to three Te2- and two Cl1- atoms to form distorted edge-sharing ReTe3Cl2 square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.74 Å. There are one shorter (2.41 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the second Re+4.33+ site, Re+4.33+ is bonded to three Te2- and two Cl1- atoms to form distorted edge-sharing ReTe3Cl2 square pyramids. There are one shorter (2.68 Å) and two longer (2.73 Å) Re–Te bond lengths. There are one shorter (2.38 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the third Re+4.33+ site, Re+4.33+ is bonded to two Te2- and three Cl1- atoms to form distorted edge-sharing ReTe2Cl3 square pyramids. There are one shorter (2.68 Å) and one longer (2.69 Å) Re–Te bond lengths. There are one shorter (2.38 Å) and two longer (2.52 Å) Re–Cl bond lengths. In the fourth Re+4.33+ site, Re+4.33+ is bonded to two Te2- and three Cl1- atoms to form distorted edge-sharing ReTe2Cl3 square pyramids. Both Re–Te bond lengths are 2.69 Å. There are one shorter (2.37 Å) and two longer (2.53 Å) Re–Cl bond lengths. In the fifth Re+4.33+ site, Re+4.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.66–2.75 Å. In the sixth Re+4.33+ site, Re+4.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.69–2.74 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.65–4.24 Å. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re+4.33+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.22 Å. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–3.98 Å. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Re+4.33+ and two Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Te–Cl bond lengths. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and one Cl1- atom. The Te–Cl bond length is 3.75 Å. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Re+4.33+ and two Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Te–Cl bond lengths. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.68–4.08 Å. In the eighth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re+4.33+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+4.33+ and five Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to three Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+4.33+ and two Te2- atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re+4.33+ and three Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to three Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re+4.33+ and one Te2- atom. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7Pd20 by Materials Project

Pd20Te7 is beta Plutonium-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to three Pd and three equivalent Te atoms. There are two shorter (2.89 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.67–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Te atoms. There are one shorter (2.73 Å) and three longer (2.95 Å) Pd–Pd bond lengths. All Pd–Te bond lengths are 2.69 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to five Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–2.97 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.93 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. Both Pd–Pd bond lengths are 3.12 Å. There are a spread of Pd–Te bond distances ranging from 2.71–2.90 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a cuboctahedral geometry to twelve Pd atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(Te4Cl3)2 by Materials Project

Hf(Te2Cl3)2Hf(TeCl3)2(Te)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten tellurium molecules, one Hf(Te2Cl3)2 cluster, and one Hf(TeCl3)2 cluster. In the Hf(Te2Cl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.45–2.49 Å. There are two inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.32 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the Hf(TeCl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.44–2.49 Å. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.25 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.25+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7(NiTe)2 by Materials Project

Er7(NiTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.17 Å) and one longer (3.21 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ni and one Te atom. There are two shorter (2.77 Å) and one longer (3.16 Å) Er–Ni bond lengths. The Er–Te bond length is 3.17 Å. In the third Er site, Er is bonded in a distorted square co-planar geometry to two equivalent Ni and two equivalent Te atoms. Both Er–Ni bond lengths are 2.81 Å. Both Er–Te bond lengths are 3.14 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to two equivalent Ni and three Te atoms. Both Er–Ni bond lengths are 2.77 Å. There are one shorter (3.11 Å) and two longer (3.17 Å) Er–Te bond lengths. Ni is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(GeTe)3 by Materials Project

Co2(GeTe)3 is Skutterudite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ge and three equivalent Te atoms to form corner-sharing CoGe3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. All Co–Ge bond lengths are 2.38 Å. All Co–Te bond lengths are 2.52 Å. In the second Co site, Co is bonded to three Ge and three Te atoms to form corner-sharing CoGe3Te3 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Co–Ge bond distances ranging from 2.35–2.37 Å. There are two shorter (2.54 Å) and one longer (2.56 Å) Co–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to two Co and two equivalent Te atoms. There are one shorter (2.78 Å) and one longer (2.96 Å) Ge–Te bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. There are one shorter (2.79 Å) and one longer (2.96 Å) Ge–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two Co and two equivalent Ge atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Te5 by Materials Project

Rb2Te5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Te+0.40- atoms. There are a spread of Rb–Te bond distances ranging from 3.75–4.02 Å. There are two inequivalent Te+0.40- sites. In the first Te+0.40- site, Te+0.40- is bonded in an octahedral geometry to two equivalent Rb1+ and four equivalent Te+0.40- atoms. All Te–Te bond lengths are 3.08 Å. In the second Te+0.40- site, Te+0.40- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and three Te+0.40- atoms. There are one shorter (2.84 Å) and one longer (3.43 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgTe4Au by Materials Project

AuAgTe4 is Sylvanite structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Au1+ is bonded to six Te+0.50- atoms to form distorted AuTe6 octahedra that share edges with two equivalent AuTe6 octahedra and edges with four equivalent AgTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.71–3.43 Å. Ag1+ is bonded to six Te+0.50- atoms to form distorted AgTe6 octahedra that share edges with two equivalent AgTe6 octahedra and edges with four equivalent AuTe6 octahedra. There are a spread of Ag–Te bond distances ranging from 2.80–3.30 Å. There are two inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two equivalent Au1+, one Ag1+, and one Te+0.50- atom. The Te–Te bond length is 2.85 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Au1+, two equivalent Ag1+, and one Te+0.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Te3 by Materials Project

Cs2Te3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.20 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Te atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.04 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Cs and two equivalent Te atoms. Both Te–Te bond lengths are 2.83 Å. In the second Te site, Te is bonded to six Cs and one Te atom to form a mixture of distorted face, edge, and corner-sharing TeCs6Te pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Te3Ir2 by Materials Project

Ir2Sn3Te3 is Hausmannite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to three Sn and three Te atoms to form IrSn3Te3 octahedra that share corners with six IrSn3Te3 octahedra and corners with six TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are two shorter (2.62 Å) and one longer (2.64 Å) Ir–Sn bond lengths. There are one shorter (2.68 Å) and two longer (2.70 Å) Ir–Te bond lengths. In the second Ir site, Ir is bonded to three equivalent Sn and three equivalent Te atoms to form IrSn3Te3 octahedra that share corners with six equivalent IrSn3Te3 octahedra and corners with six equivalent TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. All Ir–Sn bond lengths are 2.64 Å. All Ir–Te bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.12 Å) Sn–Te bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two Ir and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.12 Å) Sn–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Ir and two equivalent Sn atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four IrSn3Te3 octahedra, corners with four TeSn2Ir2 tetrahedra, and an edgeedge with one TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. In the second Te site, Te is bonded to two Ir and two equivalent Sn atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four equivalent IrSn3Te3 octahedra, corners with four TeSn2Ir2 tetrahedra, and an edgeedge with one TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°.

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 Hf2Te by Materials Project

Hf2Te crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Hf2Te sheet oriented in the (0, 0, 1) direction. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (3.13 Å) and one longer (3.16 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. All Hf–Te bond lengths are 2.92 Å. In the third Hf site, Hf is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.94 Å) and one longer (3.04 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Te atoms. Both Hf–Te bond lengths are 2.95 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 6-coordinate geometry to six Hf atoms. In the second Te site, Te is bonded in a distorted hexagonal planar geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7(TeIr)2 by Materials Project

Dy7Ir2Te2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to three equivalent Ir and one Te atom. There are two shorter (2.86 Å) and one longer (3.11 Å) Dy–Ir bond lengths. The Dy–Te bond length is 3.18 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. Both Dy–Ir bond lengths are 2.89 Å. Both Dy–Te bond lengths are 3.21 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (3.17 Å) and two longer (3.18 Å) Dy–Te bond lengths. In the fourth Dy site, Dy is bonded in a 5-coordinate geometry to two equivalent Ir and three Te atoms. Both Dy–Ir bond lengths are 2.85 Å. There are one shorter (3.13 Å) and two longer (3.22 Å) Dy–Te bond lengths. Ir is bonded in a 7-coordinate geometry to seven Dy atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Dy atoms.

36 MATERIALS SCIENCE↗