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At least 1,171 records · Page 65
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DOE OSTI2020

Materials Data on Er5(CoTe)2 by Materials Project

Er5Co2Te2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted square co-planar geometry to two Co and two equivalent Te atoms. There are one shorter (2.90 Å) and one longer (3.18 Å) Er–Co bond lengths. Both Er–Te bond lengths are 3.17 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to three Co and three equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.90 Å) Er–Co bond lengths. There are one shorter (3.13 Å) and two longer (3.19 Å) Er–Te bond lengths. In the third Er site, Er is bonded in a 7-coordinate geometry to three Co and four equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.81 Å) Er–Co bond lengths. There are two shorter (3.32 Å) and two longer (3.36 Å) Er–Te bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Er and two equivalent Co atoms. Both Co–Co bond lengths are 2.40 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Er and two equivalent Co atoms. Te is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5(NiTe)2 by Materials Project

Er5Ni2Te2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to three Ni and four equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.86 Å) Er–Ni bond lengths. There are two shorter (3.31 Å) and two longer (3.35 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.91 Å) Er–Ni bond lengths. There are one shorter (3.12 Å) and two longer (3.21 Å) Er–Te bond lengths. In the third Er site, Er is bonded in a square co-planar geometry to two Ni and two equivalent Te atoms. There are one shorter (2.87 Å) and one longer (3.08 Å) Er–Ni bond lengths. Both Er–Te bond lengths are 3.13 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. Te is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pd3Pb2 by Materials Project

Pd3Pb2Te2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Pd, four Pb, and two equivalent Te atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Pd–Pd bond lengths. There are two shorter (2.96 Å) and two longer (3.15 Å) Pd–Pb bond lengths. Both Pd–Te bond lengths are 2.64 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Pd, four Pb, and two equivalent Te atoms. There are a spread of Pd–Pb bond distances ranging from 3.03–3.45 Å. Both Pd–Te bond lengths are 2.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six Pd and four equivalent Te atoms. All Pb–Te bond lengths are 3.57 Å. In the second Pb site, Pb is bonded in a distorted hexagonal planar geometry to six Pd atoms. Te is bonded in a 6-coordinate geometry to three Pd and two equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi2TeSe by Materials Project

TaNi2TeSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TaNi2TeSe sheets oriented in the (0, 0, 1) direction. Ta is bonded in a 2-coordinate geometry to eight Ni, one Te, and two equivalent Se atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.74 Å. The Ta–Te bond length is 3.01 Å. Both Ta–Se bond lengths are 2.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. There are one shorter (2.43 Å) and one longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.39 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.38 Å. Te is bonded in a 4-coordinate geometry to one Ta and four Ni atoms. Se is bonded in a 4-coordinate geometry to two equivalent Ta and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re6Te7Se8 by Materials Project

Re6Te7Se8 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Re6Te7Se8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.76 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.56 Å. In the second Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.76 Å. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. In the third Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.77 Å. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. The Te–Te bond length is 3.05 Å. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. The Te–Te bond length is 3.02 Å. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Te2- atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ atom. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re5+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga6SnTe10 by Materials Project

Ga6SnTe10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one SnTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.67–2.73 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–Te bond distances ranging from 2.62–2.74 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one SnTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.66–2.70 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one SnTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.73 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ga–Te bond distances ranging from 2.61–2.75 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one SnTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.67–2.72 Å. Sn2+ is bonded to six Te2- atoms to form distorted SnTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Sn–Te bond distances ranging from 3.21–3.38 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Ga3+ and one Sn2+ atom. In the second Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ga3+ and one Sn2+ atom. In the eleventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Ga3Te5)2 by Materials Project

YbGa6Te10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Yb2+ is bonded to six Te2- atoms to form distorted YbTe6 octahedra that share corners with two equivalent YbTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Yb–Te bond distances ranging from 3.22–3.34 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one YbTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one YbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one YbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.60–2.73 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one YbTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one YbTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Yb2+ and two Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Yb2+ and two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Yb2+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Yb2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Te2MoC14(SO7)2 by Materials Project

MoFe4C13Te2S2O13CO crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four formaldehyde molecules and one MoFe4C13Te2S2O13 framework. In the MoFe4C13Te2S2O13 framework, Mo6+ is bonded in a 2-coordinate geometry to two Te2- and two S2- atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) Mo–Te bond lengths. There are one shorter (2.44 Å) and one longer (2.45 Å) Mo–S bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.77 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.58 Å. The Fe–S bond length is 2.26 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.59 Å. The Fe–S bond length is 2.28 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to three C+1.29+, two Te2-, and one S2- atom. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are one shorter (2.61 Å) and one longer (2.93 Å) Fe–Te bond lengths. The Fe–S bond length is 2.29 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.77 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.58 Å. The Fe–S bond length is 2.25 Å. There are thirteen inequivalent C+1.29+ sites. In the first C+1.29+ site, C+1.29+ 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 second C+1.29+ site, C+1.29+ 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 third C+1.29+ site, C+1.29+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.29+ site, C+1.29+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.29+ site, C+1.29+ 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 sixth C+1.29+ site, C+1.29+ 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 seventh C+1.29+ site, C+1.29+ 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 eighth C+1.29+ site, C+1.29+ 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+1.29+ site, C+1.29+ 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 tenth C+1.29+ site, C+1.29+ 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 eleventh C+1.29+ site, C+1.29+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+1.29+ site, C+1.29+ 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 thirteenth C+1.29+ site, C+1.29+ 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 2-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The Te–O bond length is 3.52 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo6+, three Fe3+, and two O2- atoms. There are one shorter (3.48 Å) and one longer (3.60 Å) Te–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The S–O bond length is 3.43 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The S–O bond length is 3.26 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7(CuTe4)3 by Materials Project

Er7Cu3Te12 is Corundum-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share a cornercorner with one ErTe6 octahedra, corners with three CuTe4 tetrahedra, and edges with seven ErTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Er–Te bond distances ranging from 3.02–3.10 Å. In the second Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share a cornercorner with one ErTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven ErTe6 octahedra, and edges with three CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–Te bond distances ranging from 3.04–3.12 Å. In the third Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Er–Te bond distances ranging from 2.99–3.10 Å. In the fourth Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share a cornercorner with one ErTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven ErTe6 octahedra, and edges with three CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–Te bond distances ranging from 3.05–3.12 Å. In the fifth Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share a cornercorner with one ErTe6 octahedra, corners with three CuTe4 tetrahedra, and edges with seven ErTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Er–Te bond distances ranging from 3.02–3.10 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ErTe6 octahedra, corners with six CuTe4 tetrahedra, and edges with three ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are a spread of Cu–Te bond distances ranging from 2.59–2.63 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ErTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, and edges with three ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are a spread of Cu–Te bond distances ranging from 2.58–2.63 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Er3+ and three Cu1+ atoms to form distorted edge-sharing TeEr3Cu3 octahedra. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the fourth Te2- site, Te2- is bonded to three Er3+ and three Cu1+ atoms to form distorted edge-sharing TeEr3Cu3 octahedra. In the fifth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Cu1+ atom. In the sixth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the seventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the eighth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Er3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SiTe3 by Materials Project

(K)3SiTe3 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twelve potassium molecules and two SiTe3 clusters. In each SiTe3 cluster, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.41 Å. There are two shorter (2.54 Å) and one longer (2.55 Å) Si–Te bond lengths. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In6Te10Pb by Materials Project

PbIn6Te10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with four InTe4 tetrahedra, and an edgeedge with one InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–Te bond distances ranging from 2.77–2.92 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with four InTe4 tetrahedra, an edgeedge with one PbTe6 octahedra, and an edgeedge with one InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.80–2.90 Å. In the third In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with four InTe4 tetrahedra, an edgeedge with one PbTe6 octahedra, and an edgeedge with one InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.83 Å) and two longer (2.87 Å) In–Te bond lengths. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with six InTe4 tetrahedra, and an edgeedge with one PbTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of In–Te bond distances ranging from 2.84–2.88 Å. In the fifth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra and corners with six InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of In–Te bond distances ranging from 2.78–2.90 Å. In the sixth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with six InTe4 tetrahedra and an edgeedge with one PbTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.83–2.89 Å. Pb2+ is bonded to six Te2- atoms to form distorted PbTe6 octahedra that share corners with two equivalent PbTe6 octahedra, corners with four InTe4 tetrahedra, and edges with four InTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Pb–Te bond distances ranging from 3.24–3.54 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent In3+ and two equivalent Pb2+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Pb2+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent In3+ and two equivalent Pb2+ atoms. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two In3+ and one Pb2+ atom. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to two In3+ and one Pb2+ atom. In the tenth Te2- site, Te2- is bonded in an L-shaped geometry to two In3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to two In3+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeO5 by Materials Project

KTeO5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K is bonded in a square co-planar geometry to four O atoms. All K–O bond lengths are 2.74 Å. Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Te–O bond distances ranging from 1.84–2.22 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CuTe2O29 by Materials Project

Na4CuTe2O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TeO5 square pyramid, corners with three equivalent ONaCuTeO tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and an edgeedge with one TeO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.91 Å) and two longer (2.01 Å) Cu–O bond length. Te is bonded to five O atoms to form distorted TeO5 square pyramids that share a cornercorner with one NaO8 hexagonal bipyramid and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Te–O bond distances ranging from 2.05–2.38 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent O atoms. Both O–O bond lengths are 1.78 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded to one Na, one Cu, one Te, and one O atom to form distorted ONaCuTeO tetrahedra that share corners with three equivalent NaO8 hexagonal bipyramids and a cornercorner with one ONaCuTeO tetrahedra. The O–O bond length is 1.40 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.36 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Te, and one O atom. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Te, and one O atom. The O–O bond length is 1.47 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4N4ClOF20 by Materials Project

N4Te4OClF20 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. N3+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 2.06 Å. Te+2.75+ is bonded to six F1- atoms to form corner-sharing TeF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Te–F bond distances ranging from 1.90–2.23 Å. O2- is bonded in a 10-coordinate geometry to two equivalent Cl1- and eight F1- atoms. Both O–Cl bond lengths are 3.32 Å. There are four shorter (3.18 Å) and four longer (3.19 Å) O–F bond lengths. Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent N3+ and two equivalent O2- atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ and one O2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ and one O2- atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Te+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Te7 by Materials Project

Bi4Te3(BiTe)4 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three Bi4Te3 sheets oriented in the (0, 0, 1) direction and four BiTe sheets oriented in the (0, 0, 1) direction. In each Bi4Te3 sheet, there are four inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.74 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.31 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.71 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In each BiTe sheet, there are three inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.78 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Bi+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form edge-sharing TeBi6 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Te4Br2O11 by Materials Project

Zr2Te4O11Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.04–2.35 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.35 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.85–1.97 Å. There are one shorter (3.01 Å) and one longer (3.47 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. The Te–Br bond length is 3.46 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.85–1.97 Å. The Te–Br bond length is 2.98 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.11 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Te4Cl2O11 by Materials Project

Zr2Te4O11Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.33 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.04–2.34 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.85–1.97 Å. There are one shorter (2.87 Å) and one longer (3.32 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.10 Å. In the third 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 1.85–1.97 Å. The Te–Cl bond length is 2.84 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. The Te–Cl bond length is 3.31 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Zr3Te4)4 by Materials Project

K(Zr3Te4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are two shorter (3.73 Å) and four longer (3.74 Å) K–Te bond lengths. There are six inequivalent Zr+2.58+ sites. In the first Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.02 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.03 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.92–3.02 Å. In the fifth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.92–3.02 Å. In the sixth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the seventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eighth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗