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DOE OSTI2020

Materials Data on CsUTiTe5 by Materials Project

CsUTiTe5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded to twelve Te2- atoms to form distorted CsTe12 cuboctahedra that share corners with two equivalent CsTe12 cuboctahedra, corners with four equivalent TiTe6 octahedra, edges with four equivalent CsTe12 cuboctahedra, faces with two equivalent CsTe12 cuboctahedra, and faces with four equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–Te bond distances ranging from 3.96–4.28 Å. U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.06–3.28 Å. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent CsTe12 cuboctahedra, faces with four equivalent CsTe12 cuboctahedra, and faces with two equivalent TiTe6 octahedra. There are two shorter (2.80 Å) and four longer (2.81 Å) Ti–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Te2- atoms. Both Te–Te bond lengths are 3.10 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, one U5+, and two equivalent Ti4+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Ti4+ atoms.

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Materials Data on MnTePd by Materials Project

PdMnTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to six equivalent Pd and four equivalent Te atoms. All Mn–Pd bond lengths are 3.18 Å. All Mn–Te bond lengths are 2.75 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Te atoms. All Pd–Te bond lengths are 2.75 Å. Te is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KEu(CuTe2)2 by Materials Project

KEu(CuTe2)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.53 Å) and four longer (3.72 Å) K–Te bond lengths. Eu3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.33 Å) and four longer (3.39 Å) Eu–Te bond lengths. Cu2+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.77 Å) Cu–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu2+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.14 Å. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Eu3+ and four equivalent Cu2+ atoms.

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Materials Data on SiTe2Os by Materials Project

OsSiTe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Os1- is bonded in a body-centered cubic geometry to eight equivalent Te+1.50- atoms. All Os–Te bond lengths are 2.95 Å. Si4+ is bonded in a body-centered cubic geometry to eight equivalent Te+1.50- atoms. All Si–Te bond lengths are 2.95 Å. Te+1.50- is bonded in a body-centered cubic geometry to four equivalent Os1- and four equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TeRuPb by Materials Project

RuPbTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ru is bonded to four equivalent Pb and six equivalent Te atoms to form distorted RuTe6Pb4 tetrahedra that share corners with four equivalent TeRu6Pb4 tetrahedra, corners with six equivalent RuTe6Pb4 tetrahedra, edges with six equivalent TeRu6Pb4 tetrahedra, and faces with twelve equivalent RuTe6Pb4 tetrahedra. All Ru–Pb bond lengths are 2.97 Å. All Ru–Te bond lengths are 3.43 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Te atoms. All Pb–Te bond lengths are 2.97 Å. Te is bonded to six equivalent Ru and four equivalent Pb atoms to form distorted TeRu6Pb4 tetrahedra that share corners with four equivalent RuTe6Pb4 tetrahedra, corners with six equivalent TeRu6Pb4 tetrahedra, edges with six equivalent RuTe6Pb4 tetrahedra, and faces with twelve equivalent TeRu6Pb4 tetrahedra.

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Materials Data on CrGaTe by Materials Project

CrGaTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a 10-coordinate geometry to four equivalent Ga and six equivalent Te atoms. All Cr–Ga bond lengths are 2.91 Å. All Cr–Te bond lengths are 3.36 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Te atoms. All Ga–Te bond lengths are 2.91 Å. Te is bonded in a 4-coordinate geometry to six equivalent Cr and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BeGe2Te by Materials Project

BeGe2Te crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to four equivalent Te atoms to form distorted corner-sharing BeTe4 tetrahedra. All Be–Te bond lengths are 2.94 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent Ge and four equivalent Te atoms. All Ge–Ge bond lengths are 2.94 Å. All Ge–Te bond lengths are 2.94 Å. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Ge atoms. Te is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Ge atoms.

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Materials Data on Er(CuTe)3 by Materials Project

ErCu3Te3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, edges with four CuTe4 tetrahedra, and faces with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Er–Te bond distances ranging from 3.01–3.10 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Cu–Te bond distances ranging from 2.59–2.74 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Cu–Te bond distances ranging from 2.62–2.65 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Cu–Te bond distances ranging from 2.58–2.77 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cu–Te bond distances ranging from 2.63–2.70 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Er3+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Er3+ and four Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four Cu1+ atoms.

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Materials Data on Tm(CuTe)3 by Materials Project

TmCu3Te3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, edges with four CuTe4 tetrahedra, and faces with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Tm–Te bond distances ranging from 2.99–3.09 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Cu–Te bond distances ranging from 2.58–2.75 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent TmTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Cu–Te bond distances ranging from 2.61–2.63 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Cu–Te bond distances ranging from 2.59–2.75 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent TmTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–Te bond distances ranging from 2.63–2.68 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Tm3+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Tm3+ and four Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Fe3Te2(CO)9 by Materials Project

Fe3Te2(CO)9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3Te2(CO)9 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.44+ and two Te2- atoms. There is one shorter (1.77 Å) and two longer (1.80 Å) Fe–C bond length. There are one shorter (2.54 Å) and one longer (2.55 Å) Fe–Te bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.44+ and two Te2- atoms. There are a spread of Fe–C bond distances ranging from 1.76–1.80 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Fe–Te bond lengths. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.44+ and two Te2- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) Fe–C bond length. Both Fe–Te bond lengths are 2.56 Å. There are nine inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three Fe3+ and two O2- atoms. There are one shorter (3.53 Å) and one longer (3.56 Å) Te–O bond lengths. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Fe3+ and two O2- atoms. There are one shorter (3.40 Å) and one longer (3.56 Å) Te–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ and two Te2- atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ and one Te2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ and one Te2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

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Materials Data on Cr4Cu3Te8 by Materials Project

Cr4Cu3Te8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form distorted CrTe6 octahedra that share corners with six CuTe4 tetrahedra, edges with six CrTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Cr–Te bond distances ranging from 2.70–2.88 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with nine CuTe4 tetrahedra and edges with six CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.72–2.74 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with twelve CrTe6 octahedra and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are two shorter (2.60 Å) and two longer (2.63 Å) Cu–Te bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with six equivalent CrTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, an edgeedge with one CuTe4 tetrahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are two shorter (2.53 Å) and two longer (2.60 Å) Cu–Te bond lengths. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with twelve CrTe6 octahedra and corners with two equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cr3+ and one Cu+1.33+ atom to form a mixture of distorted corner and edge-sharing TeCr3Cu trigonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Cr3+ and two Cu+1.33+ atoms. In the third Te2- site, Te2- is bonded to three Cr3+ and one Cu+1.33+ atom to form a mixture of distorted corner and edge-sharing TeCr3Cu trigonal pyramids. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Cr3+ and two Cu+1.33+ atoms.

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Materials Data on Nb3(CuTe3)2 by Materials Project

Nb3(CuTe3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.75–3.50 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.71–3.00 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.63–3.38 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.57–3.13 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+3.33+ and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+3.33+ and one Cu1+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Nb+3.33+ and three Cu1+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Nb+3.33+ and two equivalent Cu1+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+3.33+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2UTe4 by Materials Project

UCe2Te4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. U is bonded to eight equivalent Te atoms to form distorted UTe8 hexagonal bipyramids that share corners with eight equivalent CeTe8 hexagonal bipyramids, edges with four equivalent UTe8 hexagonal bipyramids, and faces with eight equivalent CeTe8 hexagonal bipyramids. There are four shorter (3.20 Å) and four longer (3.32 Å) U–Te bond lengths. Ce is bonded to eight equivalent Te atoms to form distorted CeTe8 hexagonal bipyramids that share corners with four equivalent UTe8 hexagonal bipyramids, corners with four equivalent CeTe8 hexagonal bipyramids, edges with four equivalent CeTe8 hexagonal bipyramids, faces with four equivalent UTe8 hexagonal bipyramids, and faces with four equivalent CeTe8 hexagonal bipyramids. There are a spread of Ce–Te bond distances ranging from 3.21–3.38 Å. Te is bonded to two equivalent U and four equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing TeCe4U2 octahedra. The corner-sharing octahedra tilt angles range from 15–50°.

36 MATERIALS SCIENCE↗
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Materials Data on Yb2Te5O13 by Materials Project

Yb2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Yb2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.85 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.70 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.02 Å. In the second Te4+ site, Te4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.62 Å. In the fourth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.18 Å. In the fifth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.96 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Yb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Te4+ atom.

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DOE OSTI2020

Materials Data on Nd4CuTe5(ClO5)3 by Materials Project

Nd4CuTe5(O5Cl)3 is Zircon-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.83 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.40–2.60 Å. The Nd–Cl bond length is 2.99 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.68 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.56 Å. Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.54 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.68 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.96 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.63 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nd3+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Te3 by Materials Project

Sc2Te3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.92 Å) and two longer (2.94 Å) Sc–Te bond lengths. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sc–Te bond distances ranging from 2.92–2.95 Å. In the third Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Sc–Te bond distances ranging from 2.89–2.94 Å. In the fourth Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sc–Te bond distances ranging from 2.91–2.97 Å. In the fifth Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sc–Te bond distances ranging from 2.92–2.94 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fifth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the sixth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4TeMo6H40(NO20)2 by Materials Project

Na4Mo6H34Te(NO19)2(H2)2H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen molecules, two water molecules, and one Na4Mo6H34Te(NO19)2 framework. In the Na4Mo6H34Te(NO19)2 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.33 Å. There are a spread of Na–O bond distances ranging from 2.22–2.74 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.26 Å. There are a spread of Na–O bond distances ranging from 2.17–2.58 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to one N and three O atoms. The Mo–N bond length is 1.79 Å. There are a spread of Mo–O bond distances ranging from 1.74–1.94 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.24 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to one H and five O atoms. The Mo–H bond length is 1.68 Å. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. N is bonded in a distorted bent 120 degrees geometry to one Mo and one H atom. The N–H bond length is 1.03 Å. There are seventeen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one Mo atom. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.59 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.99 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 2.10–2.37 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one H atom. In the third O site, O is bonded in a distorted water-like geometry to one Mo and one H atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo, one H, and one Te atom. In the sixth O site, O is bonded in a distorted water-like geometry to two H and one Te atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Mo, one H, and one Te atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a distorted linear geometry to one Na and one Mo atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one H atom. In the twelfth O site, O is bonded in a single-bond geometry to one Na, one Mo, and one H atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.43 Å. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two H and one O atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Te4 by Materials Project

Ti5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TiTi2Te5 square pyramids, edges with eight equivalent TiTi2Te5 square pyramids, and faces with two equivalent TiTi8Te4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. All Ti–Te bond lengths are 2.92 Å. In the second Ti site, Ti is bonded to two equivalent Ti and five equivalent Te atoms to form distorted TiTi2Te5 square pyramids that share a cornercorner with one TiTi8Te4 cuboctahedra, corners with six equivalent TiTi2Te5 square pyramids, edges with two equivalent TiTi8Te4 cuboctahedra, edges with seven equivalent TiTi2Te5 square pyramids, and faces with four equivalent TiTi2Te5 square pyramids. There are four shorter (2.79 Å) and one longer (2.80 Å) Ti–Te bond lengths. Te is bonded in a 6-coordinate geometry to six Ti atoms.

36 MATERIALS SCIENCE↗