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DOE OSTI2020

Materials Data on Th2CuTe6 by Materials Project

Th2CuTe6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.67- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.36 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.67- atoms. There are a spread of Th–Te bond distances ranging from 3.19–3.35 Å. Cu2+ is bonded to four Te+1.67- atoms to form corner-sharing CuTe4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.61 Å) Cu–Te bond lengths. There are six inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the second Te+1.67- site, Te+1.67- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.67- site, Te+1.67- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Cu2+ atom. In the fourth Te+1.67- site, Te+1.67- is bonded in a distorted L-shaped geometry to two equivalent Th4+ atoms. In the fifth Te+1.67- site, Te+1.67- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Cu2+ atom. In the sixth Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTeOF4 by Materials Project

RbTeOF4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (3.08 Å) and one longer (3.39 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.22 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (3.03 Å) and one longer (3.33 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.85–3.20 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a square pyramidal geometry to one O and four F atoms. The Te–O bond length is 1.95 Å. There are a spread of Te–F bond distances ranging from 2.02–2.05 Å. In the second Te site, Te is bonded in a square pyramidal geometry to one O and four F atoms. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 2.02–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one Te atom. There are eight inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Rb and one Te atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one Rb and one Te atom. In the third F site, F is bonded in a distorted trigonal planar geometry to two equivalent Rb and one Te atom. In the fourth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Rb and one Te atom. In the fifth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Rb and one Te atom. In the sixth F site, F is bonded in a 3-coordinate geometry to two equivalent Rb and one Te atom. In the seventh F site, F is bonded in a 1-coordinate geometry to two equivalent Rb and one Te atom. In the eighth F site, F is bonded in a distorted bent 120 degrees geometry to one Rb and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6SnTe2 by Materials Project

Ni6SnTe2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, faces with eight NiNi8Sn4 cuboctahedra, and a faceface with one TeNi8 hexagonal bipyramid. There are four shorter (2.63 Å) and four longer (2.64 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.68 Å. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and six longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and two longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the fifth Ni site, Ni is bonded in a 5-coordinate geometry to four Ni and five Te atoms. There are one shorter (2.51 Å) and four longer (2.69 Å) Ni–Te bond lengths. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.63 Å) and four longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. Both Ni–Ni bond lengths are 2.63 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with four equivalent SnNi12 cuboctahedra, and faces with eight NiNi8Sn4 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te is bonded to eight Ni atoms to form distorted TeNi8 hexagonal bipyramids that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent SnNi12 cuboctahedra, edges with eight NiNi8Sn2Te2 cuboctahedra, faces with five NiNi8Sn4 cuboctahedra, and faces with four equivalent TeNi8 hexagonal bipyramids. In the second Te site, Te is bonded in a 5-coordinate geometry to five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni11(GeTe2)2 by Materials Project

Ni11(GeTe2)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ni11(GeTe2)2 sheet oriented in the (0, 0, 1) direction. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Ge, and two equivalent Te atoms to form distorted NiNi8Ge2Te2 cuboctahedra that share corners with four equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent NiNi4Te5 square pyramids, faces with two equivalent GeNi12 cuboctahedra, faces with ten NiNi8Ge2Te2 cuboctahedra, faces with two equivalent TeNi8 hexagonal bipyramids, and faces with two equivalent NiNi4Te5 square pyramids. There are a spread of Ni–Ni bond distances ranging from 2.50–2.71 Å. Both Ni–Ge bond lengths are 2.49 Å. Both Ni–Te bond lengths are 2.60 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Ge, and two equivalent Te atoms. There are two shorter (2.51 Å) and four longer (2.62 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Te bond lengths are 2.52 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Ge, and two equivalent Te atoms. There are two shorter (2.51 Å) and four longer (2.62 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Te bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Ge, and two equivalent Te atoms. There are two shorter (2.50 Å) and four longer (2.62 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Te bond lengths are 2.51 Å. In the fifth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent NiNi8Ge4 cuboctahedra, and faces with four equivalent GeNi12 cuboctahedra. All Ni–Ge bond lengths are 2.62 Å. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with eight equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent NiNi4Te5 square pyramids, faces with four equivalent GeNi12 cuboctahedra, faces with eight NiNi8Ge2Te2 cuboctahedra, and a faceface with one TeNi8 hexagonal bipyramid. All Ni–Ge bond lengths are 2.62 Å. In the seventh Ni site, Ni is bonded to four equivalent Ni and five Te atoms to form distorted NiNi4Te5 square pyramids that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Te5 square pyramids, edges with twelve NiNi8Ge2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, a faceface with one GeNi12 cuboctahedra, faces with four equivalent NiNi8Ge2Te2 cuboctahedra, and faces with four equivalent NiNi4Te5 square pyramids. There are one shorter (2.51 Å) and four longer (2.62 Å) Ni–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, faces with four equivalent NiNi8Ge4 cuboctahedra, and faces with four equivalent GeNi12 cuboctahedra. In the second Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Te5 square pyramids, edges with eight equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with four equivalent GeNi12 cuboctahedra, faces with eight NiNi8Ge2Te2 cuboctahedra, and a faceface with one NiNi4Te5 square pyramid. There are four inequivalent Te sites. In the first Te site, Te is bonded to eight Ni atoms to form distorted TeNi8 hexagonal bipyramids that share corners with four equivalent NiNi8Ge4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent NiNi4Te5 square pyramids, faces with five NiNi8Ge2Te2 cuboctahedra, and faces with four equivalent TeNi8 hexagonal bipyramids. In the second Te site, Te is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to five Ni atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Te5 by Materials Project

Ho2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ho2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Ho–Te bond distances ranging from 3.23–3.27 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Ho–Te bond distances ranging from 3.15–3.30 Å. There are four inequivalent Te+1.20- sites. In the first Te+1.20- site, Te+1.20- is bonded in a 6-coordinate geometry to two equivalent Ho3+ and four equivalent Te+1.20- atoms. All Te–Te bond lengths are 3.10 Å. In the second Te+1.20- site, Te+1.20- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Te+1.20- atoms. All Te–Te bond lengths are 3.10 Å. In the third Te+1.20- site, Te+1.20- is bonded to five Ho3+ atoms to form a mixture of distorted corner and edge-sharing TeHo5 trigonal bipyramids. In the fourth Te+1.20- site, Te+1.20- is bonded in a 5-coordinate geometry to five Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLaCuTe4 by Materials Project

KLaCuTe4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are four shorter (3.49 Å) and four longer (3.73 Å) K–Te bond lengths. La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of La–Te bond distances ranging from 3.31–3.41 Å. Cu2+ is bonded to four equivalent Te+1.50- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Cu–Te bond lengths. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.18 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu2+ atoms. In the fourth Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Te(AsO7)2 by Materials Project

Ag3Te(AsO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ag sites. In the first Ag site, Ag is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ag–O bond distances ranging from 2.03–2.68 Å. In the second Ag site, Ag is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.10–2.24 Å. In the third Ag site, Ag is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ag–O bond distances ranging from 2.03–2.69 Å. In the fourth Ag site, Ag is bonded in a see-saw-like geometry to four O atoms. There are two shorter (2.10 Å) and two longer (2.23 Å) Ag–O bond lengths. In the fifth Ag site, Ag is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.03–2.18 Å. In the sixth Ag site, Ag is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.03–2.17 Å. There are four inequivalent As sites. In the first As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. In the third As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the fourth As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ag and one As atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ag and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ag and one As atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Ag and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Te atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one Te atom. In the seventh O site, O is bonded in a single-bond geometry to one Te atom. In the eighth O site, O is bonded in a single-bond geometry to one Te atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and one Te atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one Te atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and one Te atom. In the twelfth O site, O is bonded in a single-bond geometry to one Te atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and one Te atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and one Te atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Te atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Te atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Ag and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu2Te5 by Materials Project

K2Cu2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Te+0.80- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.86 Å. Cu1+ is bonded to four Te+0.80- atoms to form a mixture of distorted edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.63–2.67 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 7-coordinate geometry to four equivalent K1+, two equivalent Cu1+, and one Te+0.80- atom. The Te–Te bond length is 2.88 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to four equivalent K1+, two equivalent Cu1+, and one Te+0.80- atom. The Te–Te bond length is 2.86 Å. In the third Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Te+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sn2Te7 by Materials Project

Cs4Sn2Te7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te+1.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te+1.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.95–4.26 Å. Sn2+ is bonded to four Te+1.14- atoms to form corner-sharing SnTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.73–2.87 Å. There are four inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded to five Cs1+ and one Sn2+ atom to form a mixture of edge and corner-sharing TeCs5Sn octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to five Cs1+ and one Sn2+ atom. In the third Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to four Cs1+, one Sn2+, and one Te+1.14- atom. The Te–Te bond length is 2.76 Å. In the fourth Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTeO3 by Materials Project

CaTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.63 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.05 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.42–2.53 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.59 Å. In the eighth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share an edgeedge with one CaO6 octahedra and edges with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.64 Å. In the ninth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.66 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.69 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.49 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.71 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.62 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.80 Å. There are eighteen inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.89 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. 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 1.90–2.57 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the sixth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the seventh Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.54 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the ninth 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 1.89–2.77 Å. In the tenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. In the eleventh Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Te–O bond length. In the twelfth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the thirteenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the fourteenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. In the fifteenth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the sixteenth 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. In the seventeenth 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 1.88–1.90 Å. In the eighteenth 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 1.89–2.80 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the eleventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te4+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the thirty-first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the forty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Te4+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the forty-third O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the forty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the forty-sixth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-seventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-eighth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the forty-ninth O2- site, O2- i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3SiTe3 by Materials Project

(Tl)3SiTe3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve thallium molecules and two SiTe3 clusters. In one of the SiTe3 clusters, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.36 Å. There are a spread of Si–Te bond distances ranging from 2.53–2.55 Å. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In one of the SiTe3 clusters, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.36 Å. There are one shorter (2.53 Å) and two longer (2.55 Å) Si–Te bond lengths. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag8GeTe6 by Materials Project

Ag8GeTe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four Ag1+ and two Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.92–3.01 Å. There are one shorter (2.75 Å) and one longer (2.82 Å) Ag–Te bond lengths. 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 2.94 Å. There are a spread of Ag–Te bond distances ranging from 2.94–3.01 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four Te2- atoms. There are one shorter (2.89 Å) and one longer (3.20 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.76–3.41 Å. In the fourth 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 2.84–3.06 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are one shorter (2.77 Å) and one longer (2.85 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.83–3.02 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+ and five Te2- atoms. There are one shorter (2.82 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.85–3.93 Å. In the seventh Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.78–2.93 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.97 Å. There are a spread of Ag–Te bond distances ranging from 2.78–3.08 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three 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 2.90–3.21 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four Te2- atoms. There are one shorter (2.88 Å) and one longer (3.14 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.86–3.27 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.82 Å) and one longer (2.94 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.84–3.22 Å. In the twelfth 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 2.86–3.08 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+ and five Te2- atoms. The Ag–Ag bond length is 2.81 Å. There are a spread of Ag–Te bond distances ranging from 2.81–3.94 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.80 Å. There are a spread of Ag–Te bond distances ranging from 2.84–3.05 Å. In the fifteenth 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 2.85–3.10 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.79–2.97 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.53–2.66 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.63 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to one Ag1+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ and one Ge4+ atom. In the sixth Te2- site, Te2- is bonded in a distorted hexagonal bipyramidal geometry to eight Ag1+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ and one Ge4+ atom. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ag1+ and one Ge4+ atom. In the tenth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the twelfth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Al3Te5)2 by Materials Project

Ca(Al3Te5)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 in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ca–Te bond distances ranging from 3.11–3.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ca–Te bond distances ranging from 2.99–3.72 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.58–2.71 Å. In the second Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.78 Å. In the third Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.58–2.76 Å. In the fourth Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of distorted edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.53–2.76 Å. In the fifth Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.61–2.67 Å. In the sixth Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 trigonal pyramids. There are a spread of Al–Te bond distances ranging from 2.62–2.77 Å. In the seventh Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.65–2.74 Å. In the eighth Al3+ site, Al3+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.67–3.07 Å. In the ninth Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.63–2.76 Å. In the tenth Al3+ site, Al3+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.60 Å) and one longer (2.73 Å) Al–Te bond lengths. In the eleventh Al3+ site, Al3+ is bonded to four Te2- atoms to form distorted corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.71 Å. In the twelfth Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.60–2.75 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Te2- atom. The Te–Te bond length is 2.78 Å. In the second Te2- site, Te2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to one Ca2+ and two Al3+ atoms. In the fifth Te2- site, Te2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Te2- atoms. The Te–Te bond length is 2.90 Å. In the seventh Te2- site, Te2- is bonded in an L-shaped geometry to two Al3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted water-like geometry to one Ca2+, one Al3+, and one Te2- atom. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and one Al3+ atom. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Ca2+ and three Al3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the twentieth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3TiTe20 by Materials Project

(HfTe5)3TiTe5 crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of six HfTe5 ribbons oriented in the (1, 0, 0) direction and two TiTe5 ribbons oriented in the (1, 0, 0) direction. In each HfTe5 ribbon, Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Hf–Te bond distances ranging from 2.95–3.00 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Hf4+ atom. In each TiTe5 ribbon, Ti4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are six shorter (2.89 Å) and two longer (2.94 Å) Ti–Te bond lengths. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(ThTe3)2 by Materials Project

K(ThTe3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Te+1.50- atoms. There are four shorter (3.63 Å) and four longer (3.74 Å) K–Te bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.21–3.28 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.28 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted corner and edge-sharing TeTh4 trigonal pyramids. In the second Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted corner and edge-sharing TeTh4 trigonal pyramids. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Te–Te bond lengths. In the fourth Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Te4Br3 by Materials Project

Re3Te4Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.72–2.76 Å. The Re–Br bond length is 2.57 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.76 Å. The Re–Br bond length is 2.55 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are two shorter (2.70 Å) and two longer (2.74 Å) Re–Te bond lengths. The Re–Br bond length is 2.54 Å. In the fourth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.75 Å. The Re–Br bond length is 2.58 Å. In the fifth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.74–2.76 Å. The Re–Br bond length is 2.56 Å. In the sixth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. The Re–Br bond length is 2.57 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Re+3.67+ and six Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.72–4.21 Å. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.52 Å) and one longer (3.57 Å) Te–Br bond lengths. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.61 Å) and one longer (3.79 Å) Te–Br bond lengths. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.61 Å) and one longer (3.68 Å) Te–Br bond lengths. In the fifth Te2- site, Te2- is bonded in a 10-coordinate geometry to three Re+3.67+, one Te2-, and six Br1- atoms. The Te–Te bond length is 3.72 Å. There are a spread of Te–Br bond distances ranging from 3.67–3.92 Å. In the sixth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Re+3.67+, one Te2-, and five Br1- atoms. The Te–Te bond length is 3.67 Å. There are a spread of Te–Br bond distances ranging from 3.72–4.09 Å. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Re+3.67+, one Te2-, and one Br1- atom. The Te–Br bond length is 3.88 Å. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+, one Te2-, and two Br1- atoms. There are one shorter (3.60 Å) and one longer (3.68 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and six Te2- atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ and two Te2- atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and six Te2- atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al7Te10 by Materials Project

Al7Te10 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Al sites. In the first Al site, Al is bonded to four Te atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.60–2.71 Å. In the second Al site, Al is bonded to four Te atoms to form a mixture of edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.70 Å. In the third Al site, Al is bonded to one Al and three equivalent Te atoms to form distorted corner-sharing AlAlTe3 tetrahedra. The Al–Al bond length is 2.62 Å. All Al–Te bond lengths are 2.70 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. In the second Te site, Te is bonded in a trigonal non-coplanar geometry to three Al atoms. In the third Te site, Te is bonded in a water-like geometry to two equivalent Al atoms. In the fourth Te site, Te is bonded in an L-shaped geometry to two equivalent Al atoms. In the fifth Te site, Te is bonded in a trigonal non-coplanar geometry to three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Te3 by Materials Project

Tl5Te3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Te+1.67- atoms. The Tl–Tl bond length is 3.46 Å. There are a spread of Tl–Te bond distances ranging from 3.33–3.57 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one Tl1+ and four Te+1.67- atoms. The Tl–Tl bond length is 3.49 Å. There are a spread of Tl–Te bond distances ranging from 3.34–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four Tl1+ and two Te+1.67- atoms. There are one shorter (3.24 Å) and one longer (3.46 Å) Tl–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 7-coordinate geometry to six Tl1+ and one Te+1.67- atom. The Te–Te bond length is 3.07 Å. In the second Te+1.67- site, Te+1.67- is bonded in a distorted q6 geometry to ten Tl1+ atoms. In the third Te+1.67- site, Te+1.67- is bonded in a distorted octahedral geometry to two equivalent Tl1+ and four equivalent Te+1.67- atoms.

36 MATERIALS SCIENCE↗