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DOE OSTI2020

Materials Data on Hg3Te2IBr by Materials Project

Hg3Te2BrI crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two Te2-, one I1-, and two Br1- atoms to form a mixture of distorted edge and corner-sharing HgTe2IBr2 square pyramids. The corner-sharing octahedra tilt angles range from 59–62°. Both Hg–Te bond lengths are 2.75 Å. The Hg–I bond length is 3.41 Å. There are one shorter (3.03 Å) and one longer (3.58 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2-, two equivalent I1-, and two equivalent Br1- atoms to form distorted HgTe2I2Br2 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, edges with four HgTe2I2Br2 octahedra, edges with two equivalent HgTe2IBr2 square pyramids, and faces with two equivalent HgTe2I4 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. Both Hg–Te bond lengths are 2.75 Å. Both Hg–I bond lengths are 3.74 Å. Both Hg–Br bond lengths are 3.16 Å. In the third Hg2+ site, Hg2+ is bonded to two Te2-, two equivalent I1-, and two equivalent Br1- atoms to form HgTe2I2Br2 octahedra that share corners with eight HgTe2I2Br2 octahedra, a cornercorner with one HgTe2IBr2 square pyramid, edges with four HgTe2I2Br2 octahedra, and an edgeedge with one HgTe2IBr2 square pyramid. The corner-sharing octahedra tilt angles range from 8–73°. There are one shorter (2.74 Å) and one longer (2.75 Å) Hg–Te bond lengths. There are one shorter (3.29 Å) and one longer (3.67 Å) Hg–I bond lengths. There are one shorter (3.30 Å) and one longer (3.51 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two Te2- and four I1- atoms to form distorted HgTe2I4 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, a cornercorner with one HgTe2IBr2 square pyramid, edges with two equivalent HgTe2I4 octahedra, an edgeedge with one HgTe2IBr2 square pyramid, and faces with two HgTe2I2Br2 octahedra. The corner-sharing octahedra tilt angles range from 55–73°. Both Hg–Te bond lengths are 2.74 Å. There are a spread of Hg–I bond distances ranging from 3.33–3.85 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent Te2-, two equivalent I1-, and two equivalent Br1- atoms to form HgTe2I2Br2 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, corners with two equivalent HgTe2IBr2 square pyramids, edges with four HgTe2I2Br2 octahedra, and faces with two equivalent HgTe2I4 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. Both Hg–Te bond lengths are 2.74 Å. Both Hg–I bond lengths are 3.36 Å. Both Hg–Br bond lengths are 3.56 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Te2-, one I1-, and one Br1- atom. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Te bond lengths. The Hg–I bond length is 3.42 Å. The Hg–Br bond length is 2.92 Å. In the seventh Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Te2-, one I1-, and one Br1- atom. Both Hg–Te bond lengths are 2.74 Å. The Hg–I bond length is 3.44 Å. The Hg–Br bond length is 3.07 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ and one Br1- atom. The Te–Br bond length is 4.10 Å. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ and one Br1- atom. The Te–Br bond length is 4.12 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Hg2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to six Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ and two Te2- atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiGeTe6 by Materials Project

TiTe5GeTe crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two GeTe ribbons oriented in the (0, 1, 0) direction and two TiTe5 ribbons oriented in the (0, 1, 0) direction. In each GeTe ribbon, Ge4+ is bonded in a 3-coordinate geometry to three equivalent Te1- atoms. There are two shorter (2.76 Å) and one longer (2.77 Å) Ge–Te bond lengths. Te1- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In each TiTe5 ribbon, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to seven Te1- atoms to form distorted face-sharing TiTe7 pentagonal bipyramids. There are three shorter (2.84 Å) and four longer (2.90 Å) Ti–Te bond lengths. In the second Ti2+ site, Ti2+ is bonded to seven Te1- atoms to form distorted face-sharing TiTe7 pentagonal bipyramids. There are three shorter (2.84 Å) and four longer (2.90 Å) Ti–Te bond lengths. There are ten inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ atoms. In the second Te1- site, Te1- is bonded in a 12-coordinate geometry to five Te1- atoms. There are a spread of Te–Te bond distances ranging from 2.94–3.64 Å. In the third Te1- site, Te1- is bonded in a distorted single-bond geometry to one Ti2+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 2.94 Å. In the fourth Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ atoms. In the fifth Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ atoms. In the sixth Te1- site, Te1- is bonded in a distorted single-bond geometry to one Ti2+ and two equivalent Te1- atoms. In the seventh Te1- site, Te1- is bonded in a 12-coordinate geometry to five Te1- atoms. The Te–Te bond length is 3.15 Å. In the eighth Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ and one Te1- atom. In the ninth Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ and one Te1- atom. In the tenth Te1- site, Te1- is bonded in a distorted L-shaped geometry to two equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe5 by Materials Project

ZrTe5 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ZrTe5 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Zr–Te bond distances ranging from 2.98–3.02 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pd3 by Materials Project

Pd3Te2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Pd and five Te atoms. There are two shorter (2.93 Å) and two longer (3.03 Å) Pd–Pd bond lengths. There are one shorter (2.66 Å) and four longer (2.85 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five Pd and five Te atoms. There are one shorter (2.96 Å) and two longer (3.17 Å) Pd–Pd bond lengths. There are three shorter (2.75 Å) and two longer (2.91 Å) Pd–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag9Te4Br3 by Materials Project

Ag9Te4Br3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ag+1.22+ sites. In the first Ag+1.22+ site, Ag+1.22+ is bonded in a 2-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.73 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.67 Å) and one longer (2.94 Å) Ag–Br bond lengths. In the second Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to two Ag+1.22+ and four Te2- atoms. There are one shorter (2.90 Å) and one longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.87–2.92 Å. In the third Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to one Ag+1.22+, two Te2-, and two Br1- atoms. The Ag–Ag bond length is 2.99 Å. There are one shorter (2.81 Å) and one longer (2.88 Å) Ag–Te bond lengths. There are one shorter (2.82 Å) and one longer (3.05 Å) Ag–Br bond lengths. In the fourth Ag+1.22+ site, Ag+1.22+ is bonded in a 1-coordinate geometry to two Ag+1.22+, three Te2-, and one Br1- atom. The Ag–Ag bond length is 3.00 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.05 Å. The Ag–Br bond length is 2.78 Å. In the fifth Ag+1.22+ site, Ag+1.22+ is bonded in a 1-coordinate geometry to one Ag+1.22+, three Te2-, and one Br1- atom. The Ag–Ag bond length is 2.94 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.02 Å. The Ag–Br bond length is 2.74 Å. In the sixth Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to four Ag+1.22+, three Te2-, and one Br1- atom. There are one shorter (2.88 Å) and one longer (2.93 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.89–2.92 Å. The Ag–Br bond length is 3.15 Å. In the seventh Ag+1.22+ site, Ag+1.22+ is bonded in a 4-coordinate geometry to two Ag+1.22+, one Te2-, and three Br1- atoms. The Ag–Ag bond length is 2.92 Å. The Ag–Te bond length is 2.78 Å. There are a spread of Ag–Br bond distances ranging from 2.74–2.87 Å. In the eighth Ag+1.22+ site, Ag+1.22+ is bonded in a 2-coordinate geometry to four Ag+1.22+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.86–3.26 Å. The Ag–Br bond length is 2.99 Å. In the ninth Ag+1.22+ site, Ag+1.22+ is bonded in a 1-coordinate geometry to two Te2- and three Br1- atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Ag–Te bond lengths. There are one shorter (2.73 Å) and two longer (3.19 Å) Ag–Br bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag+1.22+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag+1.22+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag+1.22+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag+1.22+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ag+1.22+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to five Ag+1.22+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ag+1.22+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag8GeTe6 by Materials Project

Ag8GeTe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are one shorter (2.85 Å) and one longer (2.96 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.77–3.07 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.18 Å. There are a spread of Ag–Te bond distances ranging from 2.82–3.20 Å. In the third Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.78 Å) and one longer (3.18 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.86–3.02 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.90 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.80–3.16 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four Te2- atoms. There are one shorter (2.81 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.83–3.11 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.81 Å. There are a spread of Ag–Te bond distances ranging from 2.79–3.37 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–Te bond distances ranging from 2.90–3.06 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.75–3.32 Å. Ge4+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.73 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ag1+ and one Ge4+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Ag1+ and one Ge4+ atom. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2(Hg4Te5)3 by Materials Project

Ga2(Hg4Te5)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.85–2.89 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.86–2.88 Å. In the third Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.85–2.89 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.88 Å) Hg–Te bond lengths. In the fifth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are three shorter (2.86 Å) and one longer (2.88 Å) Hg–Te bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.79–2.93 Å. In the seventh Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.86–2.89 Å. In the eighth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.79–2.93 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent GaTe4 tetrahedra and corners with six HgTe4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.71 Å) Ga–Te bond lengths. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the third Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the fourth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Ga3+ atoms. In the fifth Te2- site, Te2- is bonded to three Hg2+ and one Ga3+ atom to form corner-sharing TeGaHg3 tetrahedra. In the sixth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Ga3+ atoms. In the seventh Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the eighth Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the ninth Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the tenth Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag8GeTe6 by Materials Project

Ag8GeTe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–3.24 Å. There are a spread of Ag–Te bond distances ranging from 2.83–2.91 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.84–3.03 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are one shorter (2.87 Å) and one longer (2.90 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.82–3.07 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. There are one shorter (2.94 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.82–3.12 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.74–3.22 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.88–3.25 Å. In the seventh 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 2.84–2.98 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.85–2.99 Å. Ge4+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.54–2.67 Å. There are six 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 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to one Ag1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag8GeTe6 by Materials Project

Ag8GeTe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first 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 2.87–3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.95–3.13 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and three Te2- atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.84–2.94 Å. In the third Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.94 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.06 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.82 Å) and one longer (2.90 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.78–3.21 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–Te bond distances ranging from 2.84–3.16 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.89–3.21 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.86–3.17 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.78–3.23 Å. Ge4+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.59–2.65 Å. There are six 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 7-coordinate geometry to seven Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Ag1+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ag1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTe3 by Materials Project

HfTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HfTe3 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight Te+1.33- atoms. There are a spread of Hf–Te bond distances ranging from 2.96–3.14 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 4-coordinate geometry to four equivalent Hf4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Rh3 by Materials Project

Rh3Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are four shorter (2.71 Å) and two longer (2.77 Å) Rh–Te bond lengths. In the second Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Rh–Te bond distances ranging from 2.64–2.78 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Rh atoms. In the second Te site, Te is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing TeRh4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThTe3 by Materials Project

ThTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ThTe3 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to eight Te+1.33- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.29 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(Cr5Te8)3 by Materials Project

Rb(Cr5Te8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.83–4.06 Å. There are eight inequivalent Cr+3.13+ sites. In the first Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the second Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the third Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.86 Å. In the fourth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.70–2.83 Å. In the fifth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.81 Å. In the sixth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.69–2.82 Å. In the seventh Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Te bond distances ranging from 2.73–2.75 Å. In the eighth Cr+3.13+ site, Cr+3.13+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.73 Å) and four longer (2.74 Å) Cr–Te bond lengths. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+3.13+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and four Cr+3.13+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+3.13+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr+3.13+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.13+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.13+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr+3.13+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.13+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr+3.13+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbU3TiTe9 by Materials Project

RbU3TiTe9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded to twelve Te2- atoms to form distorted RbTe12 cuboctahedra that share corners with two equivalent RbTe12 cuboctahedra, corners with four equivalent TiTe6 octahedra, edges with two equivalent RbTe12 cuboctahedra, faces with two equivalent RbTe12 cuboctahedra, and faces with four equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Rb–Te bond distances ranging from 3.86–4.19 Å. There are three inequivalent U+4.33+ sites. In the first U+4.33+ site, U+4.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.02–3.23 Å. In the second U+4.33+ site, U+4.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.08–3.20 Å. In the third U+4.33+ site, U+4.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.09–3.21 Å. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent RbTe12 cuboctahedra, faces with four equivalent RbTe12 cuboctahedra, and faces with two equivalent TiTe6 octahedra. There are four shorter (2.83 Å) and two longer (2.84 Å) Ti–Te bond lengths. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Rb1+, three U+4.33+, and two equivalent Te2- atoms. There are one shorter (3.03 Å) and one longer (3.08 Å) Te–Te bond lengths. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to one Rb1+, three U+4.33+, and two equivalent Te2- atoms. There are one shorter (3.03 Å) and one longer (3.08 Å) Te–Te bond lengths. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, one U+4.33+, and two equivalent Ti4+ atoms. In the fourth Te2- site, Te2- is bonded to four U+4.33+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, one U+4.33+, and two equivalent Ti4+ atoms. In the sixth Te2- site, Te2- is bonded to four U+4.33+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent U+4.33+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTmTe2 by Materials Project

TmYTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to six Te atoms to form TmTe6 octahedra that share corners with six equivalent TmTe6 octahedra, edges with four equivalent TmTe6 octahedra, and edges with eight equivalent YTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.07 Å) Tm–Te bond lengths. Y is bonded to six Te atoms to form YTe6 octahedra that share corners with six equivalent YTe6 octahedra, edges with four equivalent YTe6 octahedra, and edges with eight equivalent TmTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.07 Å) Y–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Tm and four equivalent Y atoms to form a mixture of edge and corner-sharing TeY4Tm2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to four equivalent Tm and two equivalent Y atoms to form TeY2Tm4 octahedra that share corners with six equivalent TeY2Tm4 octahedra and edges with twelve TeY4Tm2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeAsHXeNF11 by Materials Project

XeAsNHTeF11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two XeAsNHTeF11 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.14 Å. The Xe–F bond length is 2.50 Å. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.86 Å. N is bonded in a distorted single-bond geometry to one Xe, one H, and one Te atom. The N–H bond length is 1.04 Å. The N–Te bond length is 2.07 Å. H is bonded in a single-bond geometry to one N atom. Te is bonded in an octahedral geometry to one N and five F atoms. There are a spread of Te–F bond distances ranging from 1.86–1.89 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbErTe2 by Materials Project

ErTbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to six Te atoms to form ErTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with four equivalent ErTe6 octahedra, and edges with eight equivalent TbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.08 Å) Er–Te bond lengths. Tb is bonded to six Te atoms to form TbTe6 octahedra that share corners with six equivalent TbTe6 octahedra, edges with four equivalent TbTe6 octahedra, and edges with eight equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.08 Å) Tb–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Er and four equivalent Tb atoms to form a mixture of edge and corner-sharing TeTb4Er2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to four equivalent Er and two equivalent Tb atoms to form TeTb2Er4 octahedra that share corners with six equivalent TeTb2Er4 octahedra and edges with twelve TeTb4Er2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2(TeO3)3 by Materials Project

Lu2(TeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.49 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.78 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.68 Å. In the fourth Lu3+ site, Lu3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.49 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.61 Å. In the sixth Lu3+ site, Lu3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.52 Å. There are nine inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.87 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.56 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.71 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.54 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.97 Å. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.38 Å. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.93 Å) Te–O bond length. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded to three Lu3+ and one Te4+ atom to form distorted edge-sharing OLu3Te tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Te4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗