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Materials Data on Ga6AgSb7(TeCl3)8 by Materials Project

AgGa6Sb7(TeCl3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.57–3.18 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.24 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.23 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. In the fourth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. In the fifth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. In the sixth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and two Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.98 Å. There are one shorter (3.17 Å) and one longer (3.36 Å) Sb–Cl bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.88–2.97 Å. The Sb–Cl bond length is 3.18 Å. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are three shorter (3.06 Å) and three longer (3.07 Å) Sb–Te bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and three Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.91 Å. There are a spread of Sb–Cl bond distances ranging from 3.32–3.40 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.91 Å) Sb–Te bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.92 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.23 Å. In the seventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.22 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.02 Å. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.02 Å. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.59–4.15 Å. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.59–4.19 Å. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.82 Å. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.82 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.85–4.13 Å. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.86–4.13 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ag1+ and one Ga3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a water-like geometry to one Ag1+ and one Ga3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fifteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ag1+, one Ga3+, one Sb3+, and one Te2- atom. In the sixteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+, one Ga3+, and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+, one Ga3+, and two Te2- atoms. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the twenty-third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom.

36 MATERIALS SCIENCE↗

Materials Data on FeTeO5 by Materials Project

FeTeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with three equivalent TeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the second Fe site, Fe is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.22 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form TeO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Te–O bond distances ranging from 1.86–2.01 Å. In the second Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.55 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Fe and two Te atoms. In the second O site, O is bonded in a water-like geometry to one Fe and one Te atom. In the third O site, O is bonded in a water-like geometry to one Te and one O atom. The O–O bond length is 1.41 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Te atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one O atom. The O–O bond length is 1.52 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Te atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Fe and two O atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Fe and two equivalent Te atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one Te atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one Te atom.

36 MATERIALS SCIENCE↗

Materials Data on Ga7Sb7(Te4Cl13)2 by Materials Project

Ga7Sb7(Te4Cl13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.24 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbTe3Cl2 square pyramid. There are a spread of Ga–Cl bond distances ranging from 2.18–2.25 Å. In the third Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with two SbTe3Cl2 square pyramids. There are one shorter (2.17 Å) and three longer (2.21 Å) Ga–Cl bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.32 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbTe3Cl2 square pyramid and a cornercorner with one GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.36 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.35 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.37 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form edge-sharing SbTe6 octahedra. There are a spread of Sb–Te bond distances ranging from 2.98–3.30 Å. In the second Sb3+ site, Sb3+ is bonded to three Te2- and two Cl1- atoms to form SbTe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe3Cl2 square pyramid. There are a spread of Sb–Te bond distances ranging from 2.84–2.96 Å. There are one shorter (3.17 Å) and one longer (3.23 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.93 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.22 Å. In the fourth Sb3+ site, Sb3+ is bonded to three Te2- and two Cl1- atoms to form distorted SbTe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe3Cl2 square pyramid. There are a spread of Sb–Te bond distances ranging from 2.90–2.94 Å. There are one shorter (3.21 Å) and one longer (3.24 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.83–2.94 Å. The Sb–Cl bond length is 3.35 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.87–2.93 Å. The Sb–Cl bond length is 3.33 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.85–2.96 Å. The Sb–Cl bond length is 3.18 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.15 Å. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.71–3.97 Å. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.65–3.83 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.67–3.87 Å. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.61–4.00 Å. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and seven Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.75–4.33 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.69–3.90 Å. In the eighth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.31 Å. There are twenty-six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the thirteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twentieth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ba4Cu11(Te4S)2 by Materials Project

Ba4Cu11(Te4S)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.79 Å. Both Ba–S bond lengths are 3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.82 Å. Both Ba–S bond lengths are 3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.85 Å. Both Ba–S bond lengths are 3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.84 Å. Both Ba–S bond lengths are 3.11 Å. There are eleven inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.71–2.86 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded to four Te2- atoms to form distorted corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.69–2.87 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.72 Å) Cu–Te bond lengths. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.63–2.85 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted single-bond geometry to three Te2- and one S2- atom. There are one shorter (2.70 Å) and two longer (2.75 Å) Cu–Te bond lengths. The Cu–S bond length is 2.44 Å. In the sixth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted single-bond geometry to three Te2- and one S2- atom. There are one shorter (2.70 Å) and two longer (2.74 Å) Cu–Te bond lengths. The Cu–S bond length is 2.44 Å. In the seventh Cu+1.09+ site, Cu+1.09+ is bonded in a 1-coordinate geometry to three Te2- and one S2- atom. There are one shorter (2.63 Å) and two longer (2.74 Å) Cu–Te bond lengths. The Cu–S bond length is 2.40 Å. In the eighth Cu+1.09+ site, Cu+1.09+ is bonded to three Te2- and one S2- atom to form distorted corner-sharing CuTe3S tetrahedra. There are two shorter (2.66 Å) and one longer (2.80 Å) Cu–Te bond lengths. The Cu–S bond length is 2.48 Å. In the ninth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.63 Å) and two longer (2.64 Å) Cu–Te bond lengths. In the tenth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. All Cu–Te bond lengths are 2.63 Å. In the eleventh Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to four Ba2+ and three Cu+1.09+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Ba2+ and four Cu+1.09+ atoms. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and two Cu+1.09+ atoms to form edge-sharing SBa4Cu2 octahedra. In the second S2- site, S2- is bonded to four Ba2+ and two Cu+1.09+ atoms to form edge-sharing SBa4Cu2 octahedra.

36 MATERIALS SCIENCE↗

Materials Data on MnZnTe4 by Materials Project

MnZnTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded to six Te+1.50- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra and corners with eight equivalent ZnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.84 Å) and four longer (2.86 Å) Mn–Te bond lengths. Zn2+ is bonded to six Te+1.50- atoms to form ZnTe6 octahedra that share corners with four equivalent ZnTe6 octahedra and corners with eight equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. All Zn–Te bond lengths are 2.89 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to one Mn4+, two equivalent Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.80 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Mn4+, one Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.84 Å.

36 MATERIALS SCIENCE↗

Materials Data on Y5(NiTe)2 by Materials Project

Y5(NiTe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.76 Å) and one longer (3.10 Å) Y–Ni bond lengths. There are one shorter (3.20 Å) and two longer (3.25 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.72 Å) and one longer (2.79 Å) Y–Ni bond lengths. There are one shorter (3.11 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.76 Å) and one longer (2.84 Å) Y–Ni bond lengths. There are one shorter (3.11 Å) and two longer (3.21 Å) Y–Te bond lengths. In the fourth Y site, Y is bonded in a 5-coordinate geometry to two Ni and three Te atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) Y–Ni bond lengths. There are two shorter (3.23 Å) and one longer (3.54 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.80 Å) and one longer (3.14 Å) Y–Ni bond lengths. There are two shorter (3.19 Å) and one longer (3.35 Å) Y–Te bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗

Materials Data on Ta4FeTe4 by Materials Project

Ta4FeTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4FeTe4 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Fe and four Te atoms. Both Ta–Fe bond lengths are 2.59 Å. There are two shorter (2.86 Å) and two longer (2.95 Å) Ta–Te bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Fe and four Te atoms. Both Ta–Fe bond lengths are 2.60 Å. There are two shorter (2.86 Å) and two longer (2.96 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Fe and four Te atoms. Both Ta–Fe bond lengths are 2.60 Å. There are two shorter (2.86 Å) and two longer (2.96 Å) Ta–Te bond lengths. Fe is bonded in a 10-coordinate geometry to eight Ta and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.43 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. The Te–Ta bond length is 2.86 Å. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗

Materials Data on BiTe3 by Materials Project

BiTe3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Bi5+ is bonded to six Te+1.67- atoms to form edge-sharing BiTe6 octahedra. There are three shorter (3.18 Å) and three longer (3.22 Å) Bi–Te bond lengths. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are three shorter (3.27 Å) and three longer (3.30 Å) Te–Te bond lengths. In the second Te+1.67- site, Te+1.67- is bonded in a 6-coordinate geometry to three equivalent Bi5+ and three equivalent Te+1.67- atoms. In the third Te+1.67- site, Te+1.67- is bonded to three equivalent Bi5+ and three equivalent Te+1.67- atoms to form distorted edge-sharing TeBi3Te3 octahedra.

36 MATERIALS SCIENCE↗

Materials Data on Ba2SnTe5 by Materials Project

Ba2SnTe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Te+1.60- atoms. There are a spread of Ba–Te bond distances ranging from 3.63–3.75 Å. Sn4+ is bonded to four Te+1.60- atoms to form corner-sharing SnTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.79–2.88 Å. There are three inequivalent Te+1.60- sites. In the first Te+1.60- site, Te+1.60- is bonded in a rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. In the second Te+1.60- site, Te+1.60- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sn4+ atom. In the third Te+1.60- site, Te+1.60- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Te+1.60- atom. The Te–Te bond length is 2.85 Å.

36 MATERIALS SCIENCE↗

Materials Data on K5Te3 by Materials Project

K5Te3 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent K1+ and four equivalent Te+1.67- atoms. Both K–K bond lengths are 3.25 Å. All K–Te bond lengths are 3.45 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of K–Te bond distances ranging from 3.66–3.82 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.82 Å. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to ten K1+ atoms. In the second Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to eight K1+ and one Te+1.67- atom. The Te–Te bond length is 2.85 Å.

36 MATERIALS SCIENCE↗

Materials Data on Cs2GeTe4 by Materials Project

Cs2GeTe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.23 Å. Ge4+ is bonded in a tetrahedral geometry to four Te+1.50- atoms. There are a spread of Ge–Te bond distances ranging from 2.61–2.71 Å. There are three inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Ge4+ atom. In the second Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Ge4+, and one Te+1.50- atom. The Te–Te bond length is 2.85 Å. In the third Te+1.50- site, Te+1.50- is bonded in a 1-coordinate geometry to six equivalent Cs1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Ga12Ag2Te19 by Materials Project

Ag2Ga12Te19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.77–3.03 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.85–3.25 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.59–2.78 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Te2- atoms. There are a spread of Ga–Te bond distances ranging from 2.51–2.63 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.76 Å. In the fourth Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Te2- atoms. There are a spread of Ga–Te bond distances ranging from 2.57–2.62 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.83 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.77 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.66–2.75 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.67–2.79 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.74 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.58–2.78 Å. There are nineteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ga3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ag1+ and two Ga3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ga3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ga3+ atoms. In the nineteenth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ca(Ga3Te5)2 by Materials Project

Ca(Ga3Te5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Te2- atoms to form distorted CaTe6 octahedra that share corners with two equivalent CaTe6 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 Ca–Te bond distances ranging from 3.22–3.37 Å. In the second Ca2+ site, Ca2+ is bonded to six Te2- atoms to form distorted CaTe6 octahedra that share corners with two equivalent CaTe6 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 Ca–Te bond distances ranging from 3.22–3.36 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 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 2.60–2.73 Å. In the third 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 CaTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 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 CaTe6 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 CaTe6 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 2.60–2.74 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 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 2.60–2.74 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one CaTe6 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. In the eighth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 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 ninth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one CaTe6 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. In the tenth 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 CaTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 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 twelfth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ga3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Tb5Te9 by Materials Project

Tb5Te9 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are twelve inequivalent Tb+3.60+ sites. In the first Tb+3.60+ site, Tb+3.60+ is bonded to five Te2- atoms to form TbTe5 square pyramids that share corners with two equivalent TbTe7 pentagonal bipyramids, corners with two equivalent TbTe6 pentagonal pyramids, and edges with two equivalent TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 2.95–3.17 Å. In the second Tb+3.60+ site, Tb+3.60+ is bonded to six Te2- atoms to form distorted TbTe6 pentagonal pyramids that share corners with two TbTe5 square pyramids and edges with three TbTe6 pentagonal pyramids. There are a spread of Tb–Te bond distances ranging from 3.05–3.29 Å. In the third Tb+3.60+ site, Tb+3.60+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tb–Te bond distances ranging from 2.89–3.48 Å. In the fourth Tb+3.60+ site, Tb+3.60+ is bonded to five Te2- atoms to form TbTe5 square pyramids that share a cornercorner with one TbTe6 pentagonal pyramid, corners with two equivalent TbTe5 square pyramids, and a faceface with one TbTe5 square pyramid. There are a spread of Tb–Te bond distances ranging from 2.94–3.15 Å. In the fifth Tb+3.60+ site, Tb+3.60+ is bonded to six Te2- atoms to form distorted TbTe6 pentagonal pyramids that share corners with two equivalent TbTe7 pentagonal bipyramids, a cornercorner with one TbTe5 square pyramid, and edges with three TbTe6 pentagonal pyramids. There are a spread of Tb–Te bond distances ranging from 2.98–3.26 Å. In the sixth Tb+3.60+ site, Tb+3.60+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Tb–Te bond distances ranging from 2.96–3.32 Å. In the seventh Tb+3.60+ site, Tb+3.60+ is bonded to six Te2- atoms to form distorted TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, an edgeedge with one TbTe7 pentagonal bipyramid, an edgeedge with one TbTe5 square pyramid, and a faceface with one TbTe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 19–55°. There are a spread of Tb–Te bond distances ranging from 3.02–3.19 Å. In the eighth Tb+3.60+ site, Tb+3.60+ is bonded to seven Te2- atoms to form distorted TbTe7 pentagonal bipyramids that share corners with two equivalent TbTe7 pentagonal bipyramids, corners with two equivalent TbTe6 pentagonal pyramids, a cornercorner with one TbTe5 square pyramid, an edgeedge with one TbTe6 octahedra, and a faceface with one TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 3.04–3.35 Å. In the ninth Tb+3.60+ site, Tb+3.60+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.48 Å. In the tenth Tb+3.60+ site, Tb+3.60+ is bonded to five Te2- atoms to form TbTe5 square pyramids that share corners with two equivalent TbTe6 pentagonal pyramids and faces with two equivalent TbTe5 square pyramids. There are a spread of Tb–Te bond distances ranging from 2.98–3.18 Å. In the eleventh Tb+3.60+ site, Tb+3.60+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tb–Te bond distances ranging from 2.92–3.19 Å. In the twelfth Tb+3.60+ site, Tb+3.60+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tb–Te bond distances ranging from 2.89–3.19 Å. There are twenty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to three Tb+3.60+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to three Tb+3.60+ and one Te2- atom. The Te–Te bond length is 2.89 Å. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Tb+3.60+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two Tb+3.60+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Tb+3.60+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ atoms. In the tenth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb+3.60+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted T-shaped geometry to three Tb+3.60+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted square co-planar geometry to four Tb+3.60+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Tb+3.60+ and one Te2- atom. In the sixteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to three Tb+3.60+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the eighteenth Te2- site, Te2- is bonded in a distorted see-saw-like geometry to four Tb+3.60+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Tb+3.60+ atoms. In the twentieth Te2- site, Te2- is bonded in a distorted T-shaped geometry to three Tb+3.60+ atoms. In the twenty-first Te2- site, Te2- is bonded in a linear geometry to two equivalent Tb+3.60+ atoms. In the twenty-second Te2- site, Te2- is bonded in a bent 150 degrees geometry to two equivalent Tb+3.60+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ag2Te by Materials Project

Ag2Te crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted hexagonal planar geometry to three Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–2.84 Å. There are a spread of Ag–Te bond distances ranging from 2.83–2.89 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.76–2.92 Å. In the third Ag1+ site, Ag1+ is bonded to three Ag1+ and four Te2- atoms to form a mixture of distorted edge and corner-sharing AgAg3Te4 hexagonal pyramids. The Ag–Ag bond length is 2.86 Å. There are a spread of Ag–Te bond distances ranging from 2.85–3.14 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+ and six Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–2.97 Å. There are a spread of Ag–Te bond distances ranging from 3.16–3.62 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to four Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.84 Å. There are a spread of Ag–Te bond distances ranging from 2.85–3.01 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.86 Å) and one longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.83–3.95 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.81–3.23 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three equivalent Ag1+ and four Te2- atoms. There are two shorter (2.92 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.92–3.07 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.73–2.94 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 3.03–3.14 Å. There are a spread of Ag–Te bond distances ranging from 2.93–3.00 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to eight Ag1+ and six Te2- atoms. There are two shorter (2.89 Å) and one longer (2.94 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 3.33–3.54 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three equivalent Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.96–3.01 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to six Ag1+ and six Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–2.90 Å. There are a spread of Ag–Te bond distances ranging from 3.08–3.76 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three equivalent Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.86–3.29 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to eight Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Ag1+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to ten Ag1+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to fourteen Ag1+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ge3Te3Ir2 by Materials Project

Ir2Ge3Te3 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ge and two equivalent Te atoms to form IrGe4Te2 octahedra that share corners with six IrGe4Te2 octahedra, corners with four equivalent GeGe2Ir2 tetrahedra, and corners with four equivalent TeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are two shorter (2.50 Å) and two longer (2.64 Å) Ir–Ge bond lengths. Both Ir–Te bond lengths are 2.54 Å. In the second Ir site, Ir is bonded to two equivalent Ge and four Te atoms to form IrGe2Te4 octahedra that share corners with six IrGe4Te2 octahedra and corners with eight GeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. Both Ir–Ge bond lengths are 2.65 Å. There are two shorter (2.55 Å) and two longer (2.65 Å) Ir–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two Ir and two equivalent Ge atoms to form distorted GeGe2Ir2 tetrahedra that share corners with four IrGe4Te2 octahedra, corners with two equivalent TeGe2Ir2 tetrahedra, corners with four GeGe2Ir2 tetrahedra, and an edgeedge with one GeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.57 Å) and one longer (2.74 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to two equivalent Ir and two equivalent Te atoms to form distorted GeTe2Ir2 tetrahedra that share corners with four equivalent IrGe2Te4 octahedra, corners with six GeGe2Ir2 tetrahedra, and an edgeedge with one GeTe2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.82 Å) and one longer (2.89 Å) Ge–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Ir and two equivalent Ge atoms to form TeGe2Ir2 tetrahedra that share corners with four equivalent IrGe4Te2 octahedra, corners with two equivalent TeGe2Ir2 tetrahedra, corners with four equivalent GeGe2Ir2 tetrahedra, and an edgeedge with one TeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–72°. In the second Te site, Te is bonded in a 2-coordinate geometry to two Ir and two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.13 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on CsUTe6 by Materials Project

CsUTe6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.20 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.06–3.23 Å. In the second U5+ site, U5+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.05–3.19 Å. There are nine inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two U5+, and two Te1- atoms. There are one shorter (2.94 Å) and one longer (3.16 Å) Te–Te bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cs1+, one U5+, and three Te1- atoms. The Te–Te bond length is 2.97 Å. In the third Te1- site, Te1- is bonded in a 2-coordinate geometry to one Cs1+, one U5+, and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.03 Å. In the fourth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Cs1+, two U5+, and two Te1- atoms. There are one shorter (2.92 Å) and one longer (3.09 Å) Te–Te bond lengths. In the fifth Te1- site, Te1- is bonded in a 4-coordinate geometry to one Cs1+, one U5+, and two equivalent Te1- atoms. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to one Cs1+, one U5+, and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.01 Å. In the seventh Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two U5+, and two Te1- atoms. In the eighth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Cs1+, one U5+, and two equivalent Te1- atoms. In the ninth Te1- site, Te1- is bonded in a 1-coordinate geometry to one U5+ and three Te1- atoms.

36 MATERIALS SCIENCE↗

Materials Data on Nd5Te7WCl3O23 by Materials Project

Nd5WTe7O23Cl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six 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 2.36–2.71 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 2.38–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.55 Å. The Nd–Cl bond length is 3.08 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.55 Å. The Nd–Cl bond length is 3.07 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.69 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.00 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.78–1.88 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 (1.88 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.27 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 (1.88 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.27 Å. In the third 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 1.89–1.98 Å. There are one shorter (3.23 Å) and one longer (3.40 Å) Te–Cl bond lengths. In the fourth 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 1.89–1.97 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Te–Cl bond lengths. 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 3.42 Å. In the sixth 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 1.89–2.17 Å. There are one shorter (3.24 Å) and one longer (3.39 Å) Te–Cl bond lengths. In the seventh 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 1.89–2.16 Å. The Te–Cl bond length is 3.22 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.49 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. 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 distorted bent 120 degrees geometry to one Nd3+, one W6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one W6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nd3+, one Te4+, and two Cl1- atoms. There are one shorter (3.49 Å) and one longer (3.50 Å) O–Cl bond lengths. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+, one Te4+, and two Cl1- atoms. There are one shorter (3.48 Å) and one longer (3.50 Å) O–Cl bond lengths. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and six O2- atoms. In the second Cl1- site, Cl1- is bonded in a 10-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and six O2- atoms. In the third Cl1- site, Cl1- is bonded in a 10-coordinate geometry to five Te4+ and five O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Te4+ 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↗