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Materials Data on Li7(Ga3Te5)8 by Materials Project

Li7(Ga3Te5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with two equivalent LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Li–Te bond distances ranging from 3.00–3.48 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.67–2.70 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.68–2.71 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.77–2.81 Å. In the fifth Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Li–Te bond distances ranging from 2.99–3.46 Å. In the sixth Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with three LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–28°. There are a spread of Li–Te bond distances ranging from 3.00–3.48 Å. In the seventh Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with two LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Li–Te bond distances ranging from 3.01–3.51 Å. There are twenty-four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.70 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.62–2.71 Å. In the sixteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. In the seventeenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.62–2.70 Å. In the eighteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. In the nineteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.70 Å. In the twentieth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. In the twenty-first Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the twenty-second Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.71 Å. In the twenty-third Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the twenty-fourth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are forty inequivalent Te+1.98- sites. In the first Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the second Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the fourth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the fifth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the sixth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the seventh Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the ninth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the tenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the eleventh Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the twelfth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the thirteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifteenth Te+1.98- site, Te+1.98- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ga3+ atoms. In the sixteenth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the seventeenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the nineteenth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the twentieth Te+1.98- site, Te+1.98- is bonded in a 4-coordinate geometry to two Li1+ and two Ga3+ atoms. In th

36 MATERIALS SCIENCE↗

Materials Data on Cs3Te22 by Materials Project

Cs3Te22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.12–4.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.10–4.39 Å. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–3.97 Å. There are twenty-two inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.98–3.46 Å. In the second Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the third Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.50 Å. In the fourth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fifth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.45 Å. In the sixth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. There are one shorter (2.81 Å) and one longer (2.85 Å) Te–Te bond lengths. In the seventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the eighth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the ninth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.98–3.48 Å. In the tenth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.52 Å. In the eleventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.83 Å) and one longer (3.46 Å) Te–Te bond lengths. In the twelfth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.86 Å) and one longer (3.43 Å) Te–Te bond lengths. In the thirteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fourteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fifteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the sixteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are one shorter (3.00 Å) and one longer (3.07 Å) Te–Te bond lengths. In the seventeenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the eighteenth Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms. The Te–Te bond length is 3.12 Å. In the nineteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the twentieth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. In the twenty-first Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms. In the twenty-second Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms.

36 MATERIALS SCIENCE↗

Materials Data on K7(Si2Te5)4 by Materials Project

K7(Si2Te5)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six Te+1.95- atoms. There are a spread of K–Te bond distances ranging from 3.55–4.26 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te+1.95- atoms. There are a spread of K–Te bond distances ranging from 3.55–4.14 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.95- atoms. There are a spread of K–Te bond distances ranging from 3.48–4.14 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te+1.95- atoms. There are a spread of K–Te bond distances ranging from 3.61–3.83 Å. In the fifth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four Te+1.95- atoms. There are a spread of K–Te bond distances ranging from 3.39–3.64 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.95- atoms. There are a spread of K–Te bond distances ranging from 3.53–4.19 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te+1.95- atoms. There are a spread of K–Te bond distances ranging from 3.54–4.01 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal pyramidal geometry to four Te+1.95- atoms. There are a spread of Si–Te bond distances ranging from 2.56–2.59 Å. In the second Si4+ site, Si4+ is bonded in a water-like geometry to two Te+1.95- atoms. There are one shorter (2.49 Å) and one longer (2.59 Å) Si–Te bond lengths. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three Te+1.95- atoms. There are a spread of Si–Te bond distances ranging from 2.61–2.65 Å. In the fourth Si4+ site, Si4+ is bonded in a trigonal planar geometry to three Te+1.95- atoms. There are a spread of Si–Te bond distances ranging from 2.48–2.62 Å. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three Te+1.95- atoms. There are a spread of Si–Te bond distances ranging from 2.50–2.66 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three Te+1.95- atoms. There are a spread of Si–Te bond distances ranging from 2.56–2.64 Å. In the seventh Si4+ site, Si4+ is bonded in a single-bond geometry to one Te+1.95- atom. The Si–Te bond length is 2.58 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three Te+1.95- atoms. There are a spread of Si–Te bond distances ranging from 2.55–2.75 Å. There are twenty inequivalent Te+1.95- sites. In the first Te+1.95- site, Te+1.95- is bonded in a 5-coordinate geometry to three K1+, one Si4+, and one Te+1.95- atom. The Te–Te bond length is 2.82 Å. In the second Te+1.95- site, Te+1.95- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Si4+ atom. In the third Te+1.95- site, Te+1.95- is bonded in a 2-coordinate geometry to one K1+ and four Te+1.95- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.70 Å. In the fourth Te+1.95- site, Te+1.95- is bonded in a 3-coordinate geometry to one K1+, one Si4+, and one Te+1.95- atom. In the fifth Te+1.95- site, Te+1.95- is bonded in a 4-coordinate geometry to two K1+, two Si4+, and one Te+1.95- atom. In the sixth Te+1.95- site, Te+1.95- is bonded in a 2-coordinate geometry to two K1+, two Si4+, and one Te+1.95- atom. In the seventh Te+1.95- site, Te+1.95- is bonded in a 1-coordinate geometry to two K1+, one Si4+, and one Te+1.95- atom. In the eighth Te+1.95- site, Te+1.95- is bonded in a 2-coordinate geometry to one K1+, two Si4+, and one Te+1.95- atom. The Te–Te bond length is 2.94 Å. In the ninth Te+1.95- site, Te+1.95- is bonded in a 3-coordinate geometry to two K1+, two Si4+, and one Te+1.95- atom. The Te–Te bond length is 3.00 Å. In the tenth Te+1.95- site, Te+1.95- is bonded in a 4-coordinate geometry to three K1+ and one Si4+ atom. In the eleventh Te+1.95- site, Te+1.95- is bonded in a 2-coordinate geometry to three K1+ and one Te+1.95- atom. The Te–Te bond length is 2.80 Å. In the twelfth Te+1.95- site, Te+1.95- is bonded in a 2-coordinate geometry to one K1+ and one Si4+ atom. In the thirteenth Te+1.95- site, Te+1.95- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Si4+ atoms. In the fourteenth Te+1.95- site, Te+1.95- is bonded in a 7-coordinate geometry to three K1+ and four Te+1.95- atoms. There are one shorter (3.03 Å) and one longer (3.13 Å) Te–Te bond lengths. In the fifteenth Te+1.95- site, Te+1.95- is bonded in a 1-coordinate geometry to three K1+, one Si4+, and two Te+1.95- atoms. The Te–Te bond length is 3.50 Å. In the sixteenth Te+1.95- site, Te+1.95- is bonded in a 4-coordinate geometry to three K1+, one Si4+, and one Te+1.95- atom. In the seventeenth Te+1.95- site, Te+1.95- is bonded in a 4-coordinate geometry to three K1+ and one Si4+ atom. In the eighteenth Te+1.95- site, Te+1.95- is bonded in a distorted single-bond geometry to two K1+ and one Si4+ atom. In the nineteenth Te+1.95- site, Te+1.95- is bonded in a 6-coordinate geometry to four K1+, one Si4+, and one Te+1.95- atom. In the twentieth Te+1.95- site, Te+1.95- is bonded in a 6-coordinate geometry to three K1+, one Si4+, and two Te+1.95- atoms.

36 MATERIALS SCIENCE↗

Materials Data on K4Hf3Te17 by Materials Project

K4Hf3Te17 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.60–4.15 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.30 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.59–4.25 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.59–4.19 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Hf–Te bond distances ranging from 2.93–3.04 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Hf–Te bond distances ranging from 2.94–3.02 Å. In the third Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Te+0.94- atoms. There are a spread of Hf–Te bond distances ranging from 2.98–3.10 Å. There are seventeen inequivalent Te+0.94- sites. In the first Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent K1+, two Hf4+, and one Te+0.94- atom. The Te–Te bond length is 2.94 Å. In the second Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to two K1+, two Hf4+, and two Te+0.94- atoms. There are one shorter (2.95 Å) and one longer (3.10 Å) Te–Te bond lengths. In the third Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to one K1+, two Hf4+, and two Te+0.94- atoms. There are one shorter (2.91 Å) and one longer (3.06 Å) Te–Te bond lengths. In the fourth Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to one K1+, two Hf4+, and one Te+0.94- atom. The Te–Te bond length is 2.82 Å. In the fifth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Hf4+, and three Te+0.94- atoms. There are one shorter (3.12 Å) and one longer (3.21 Å) Te–Te bond lengths. In the sixth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to three K1+, one Hf4+, and two Te+0.94- atoms. The Te–Te bond length is 3.03 Å. In the seventh Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, one Hf4+, and two Te+0.94- atoms. There are one shorter (2.87 Å) and one longer (3.22 Å) Te–Te bond lengths. In the eighth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to two K1+ and three Te+0.94- atoms. In the ninth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Hf4+, and two Te+0.94- atoms. The Te–Te bond length is 3.01 Å. In the tenth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Hf4+, and one Te+0.94- atom. In the eleventh Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to two K1+ and one Hf4+ atom. In the twelfth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to one K1+ and two Hf4+ atoms. In the thirteenth Te+0.94- site, Te+0.94- is bonded in a 6-coordinate geometry to two equivalent K1+, two Hf4+, and two Te+0.94- atoms. In the fourteenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to three K1+, one Hf4+, and two Te+0.94- atoms. The Te–Te bond length is 2.89 Å. In the fifteenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Hf4+, and one Te+0.94- atom. In the sixteenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Hf4+, and one Te+0.94- atom. In the seventeenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Hf4+, and one Te+0.94- atom.

36 MATERIALS SCIENCE↗

Materials Data on Er17(TeRu2)3 by Materials Project

Er17Ru6Te3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-four inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to three Ru and one Te atom. There are two shorter (2.81 Å) and one longer (3.39 Å) Er–Ru bond lengths. The Er–Te bond length is 3.16 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.92 Å) and one longer (3.18 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.51 Å. In the third Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.60 Å. There are one shorter (3.46 Å) and one longer (3.49 Å) Er–Te bond lengths. In the fourth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.85 Å) and one longer (2.98 Å) Er–Ru bond lengths. The Er–Te bond length is 3.14 Å. In the fifth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.82 Å) and one longer (3.49 Å) Er–Ru bond lengths. There are one shorter (3.40 Å) and one longer (3.43 Å) Er–Te bond lengths. In the sixth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are a spread of Er–Ru bond distances ranging from 2.86–3.21 Å. The Er–Te bond length is 3.13 Å. In the seventh Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.82 Å) and one longer (3.48 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.41 Å. In the eighth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.87–3.08 Å. Both Er–Te bond lengths are 3.32 Å. In the ninth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.81–3.46 Å. There are one shorter (3.34 Å) and one longer (3.36 Å) Er–Te bond lengths. In the tenth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are a spread of Er–Ru bond distances ranging from 2.87–3.19 Å. The Er–Te bond length is 3.15 Å. In the eleventh Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.79–3.64 Å. Both Er–Te bond lengths are 3.35 Å. In the twelfth Er site, Er is bonded to three Ru and one Te atom to form distorted corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.87 Å) and one longer (2.93 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the thirteenth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.87–3.09 Å. There are one shorter (3.30 Å) and one longer (3.32 Å) Er–Te bond lengths. In the fourteenth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.85 Å) and one longer (2.88 Å) Er–Ru bond lengths. The Er–Te bond length is 3.16 Å. In the fifteenth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.23 Å) Er–Ru bond lengths. There are one shorter (3.37 Å) and one longer (3.39 Å) Er–Te bond lengths. In the sixteenth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.27 Å. There are one shorter (3.38 Å) and one longer (3.39 Å) Er–Te bond lengths. In the seventeenth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.93 Å) and one longer (3.15 Å) Er–Ru bond lengths. There are one shorter (3.51 Å) and one longer (3.53 Å) Er–Te bond lengths. In the eighteenth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.87–3.10 Å. There are one shorter (3.32 Å) and one longer (3.33 Å) Er–Te bond lengths. In the nineteenth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.82 Å) and one longer (3.25 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the twentieth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.82 Å) and one longer (3.47 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.34 Å. In the twenty-first Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.28 Å. There are one shorter (3.36 Å) and one longer (3.40 Å) Er–Te bond lengths. In the twenty-second Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.31 Å. There are one shorter (3.35 Å) and one longer (3.37 Å) Er–Te bond lengths. In the twenty-third Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.80 Å) and one longer (3.02 Å) Er–Ru bond lengths. The Er–Te bond length is 3.13 Å. In the twenty-fourth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.88–3.09 Å. Both Er–Te bond lengths are 3.33 Å. In the twenty-fifth Er site, Er is bonded in a rectangular see-saw-like geometry to two Ru and two Te atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.26 Å. In the twenty-sixth Er site, Er is bonded to three Ru and one Te atom to form distorted corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.87 Å) and one longer (2.93 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the twenty-seventh Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are a spread of Er–Ru bond distances ranging from 2.79–3.00 Å. The Er–Te bond length is 3.13 Å. In the twenty-eighth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are a spread of Er–Ru bond distances ranging from 2.84–2.97 Å. The Er–Te bond length is 3.14 Å. In the twenty-ninth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.85 Å) and one longer (2.87 Å) Er–Ru bond lengths. The Er–Te bond length is 3.16 Å. In the thirtieth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are a spread of Er–Ru bond distances ranging from 2.78–3.61 Å. There are one shorter (3.36 Å) and one longer (3.37 Å) Er–Te bond lengths. In the thirty-first Er site, Er is bonded in a 2-coordinate geometry to three Ru and one Te atom. There are a spread of Er–Ru bond distances ranging from 2.81–3.39 Å. The Er–Te bond length is 3.16 Å. In the thirty-second Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.82 Å) and one longer (3.25 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the thirty-third Er site, Er is bonded in a rectangular see-saw-like geometry to two Ru and two Te atoms. Both Er–Ru bond lengths are 3.19 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Er–Te bond lengths. In the thirty-fourth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.90 Å) and one longer (3.61 Å) Er–Ru bond lengths. There are one shorter (3.47 Å) and one longer (3.48 Å) Er–Te bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the fifth Ru site, Ru is bonded in a 7-coordinate geometry to nine Er atoms. In the sixth Ru site, Ru is bonded in a 7-coordinate geometry to nine Er atoms. In the seventh Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the eighth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the ninth Ru site, Ru is bonded in a 8-coordinate geometry to eight Er atoms. In the tenth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the eleventh Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the twelfth Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the third Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the fourth Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the fifth Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the sixth Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗

Materials Data on Hf5ZrTe8 by Materials Project

Hf5ZrTe8 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Hf sites. In the first Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the second Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the third Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the fifth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–3.00 Å. In the sixth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the eighth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the ninth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.99 Å. In the tenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.98 Å. In the eleventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the twelfth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the thirteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.86–3.00 Å. In the fifteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the sixteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventeenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the eighteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the nineteenth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the twentieth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the second Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.00 Å. In the third Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the fourth Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.02 Å. There are thirty-two inequivalent Te sites. In the first Te site, Te is bonded in a distorted rectangular see-saw-like geometry to three Hf and one Zr atom. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two Hf and two Zr atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the fifth Te site, Te is bonded to four Hf atoms to form distorted TeHf4 trigonal pyramids that share corners with two TeHf4Zr2 pentagonal pyramids, edges with three TeHf5Zr pentagonal pyramids, and an edgeedge with one TeHf4 trigonal pyramid. In the sixth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the seventh Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the eighth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the ninth Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid, an edgeedge with one TeHf4 trigonal pyramid, and faces with two TeHf4Zr2 pentagonal pyramids. In the tenth Te site, Te is bonded to four Hf and two Zr atoms to form distorted face-sharing TeHf4Zr2 pentagonal pyramids. In the eleventh Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid and faces with two TeHf4Zr2 pentagonal pyramids. In the twelfth Te site, Te is bonded to six Hf atoms to form distorted TeHf6 pentagonal pyramids that share edges with two TeHf4 trigonal pyramids and faces with two TeHf5Zr pentagonal pyramids. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the

36 MATERIALS SCIENCE↗

Materials Data on Te6MoI3 by Materials Project

MoTe6I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Mo–Te bond distances ranging from 2.74–2.88 Å. In the second Mo3+ site, Mo3+ is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Mo–Te bond distances ranging from 2.75–2.88 Å. There are twelve inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to two Mo3+, one Te, and two I1- atoms. The Te–Te bond length is 2.82 Å. There are one shorter (3.81 Å) and one longer (3.94 Å) Te–I bond lengths. In the second Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three I1- atoms. There are one shorter (2.79 Å) and one longer (2.87 Å) Te–Te bond lengths. There are a spread of Te–I bond distances ranging from 3.56–3.87 Å. In the third Te site, Te is bonded in a 6-coordinate geometry to two Mo3+, one Te, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.24–4.07 Å. In the fourth Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and two I1- atoms. The Te–Te bond length is 2.80 Å. There are one shorter (3.14 Å) and one longer (3.52 Å) Te–I bond lengths. In the fifth Te site, Te is bonded in a 6-coordinate geometry to two Mo3+, one Te, and three I1- atoms. The Te–Te bond length is 2.82 Å. There are a spread of Te–I bond distances ranging from 3.72–3.96 Å. In the sixth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three I1- atoms. The Te–Te bond length is 2.85 Å. There are a spread of Te–I bond distances ranging from 3.43–3.97 Å. In the seventh Te site, Te is bonded in a 1-coordinate geometry to two Mo3+, one Te, and two I1- atoms. There are one shorter (3.26 Å) and one longer (3.91 Å) Te–I bond lengths. In the eighth Te site, Te is bonded in a 5-coordinate geometry to one Mo3+, two Te, and two I1- atoms. There are one shorter (3.46 Å) and one longer (3.51 Å) Te–I bond lengths. In the ninth Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and three I1- atoms. There are one shorter (2.81 Å) and one longer (2.89 Å) Te–Te bond lengths. There are a spread of Te–I bond distances ranging from 3.30–4.19 Å. In the tenth Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and two I1- atoms. The Te–Te bond length is 2.80 Å. There are one shorter (3.03 Å) and one longer (3.49 Å) Te–I bond lengths. In the eleventh Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three I1- atoms. The Te–Te bond length is 2.85 Å. There are a spread of Te–I bond distances ranging from 3.63–3.88 Å. In the twelfth Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and two I1- atoms. There are one shorter (3.24 Å) and one longer (3.75 Å) Te–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Te atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to five Te atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to five Te atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to five Te atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to five Te atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to six Te atoms.

36 MATERIALS SCIENCE↗

Materials Data on Te6MoBr3 by Materials Project

MoTe6Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Mo–Te bond distances ranging from 2.74–2.89 Å. In the second Mo3+ site, Mo3+ is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Mo–Te bond distances ranging from 2.75–2.88 Å. There are twelve inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. There are one shorter (2.79 Å) and one longer (2.88 Å) Te–Te bond lengths. There are one shorter (2.80 Å) and one longer (3.26 Å) Te–Br bond lengths. In the second Te site, Te is bonded in a 5-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. Both Te–Te bond lengths are 2.81 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Te–Br bond lengths. In the third Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. There are one shorter (2.79 Å) and one longer (2.89 Å) Te–Te bond lengths. There are one shorter (2.80 Å) and one longer (3.39 Å) Te–Br bond lengths. In the fourth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–Br bond distances ranging from 3.24–3.84 Å. In the fifth Te site, Te is bonded in a 5-coordinate geometry to two equivalent Mo3+, one Te, and two Br1- atoms. The Te–Te bond length is 2.80 Å. There are one shorter (3.75 Å) and one longer (3.82 Å) Te–Br bond lengths. In the sixth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.35–3.83 Å. In the seventh Te site, Te is bonded in a 6-coordinate geometry to two equivalent Mo3+, one Te, and three Br1- atoms. The Te–Te bond length is 2.77 Å. There are a spread of Te–Br bond distances ranging from 3.73–3.92 Å. In the eighth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.50–3.99 Å. In the ninth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–Br bond distances ranging from 3.24–3.59 Å. In the tenth Te site, Te is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.11–3.84 Å. In the eleventh Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.21–3.92 Å. In the twelfth Te site, Te is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te, and two Br1- atoms. There are one shorter (3.17 Å) and one longer (3.82 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Te atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to six Te atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Te atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Te atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to five Te atoms.

36 MATERIALS SCIENCE↗

Materials Data on SbTe7SXeCl(OF4)9 by Materials Project

XeTeSCl(OF2)3SbTe6(OF5)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SbTe6(OF5)6 clusters and two XeTeSCl(OF2)3 clusters. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.90 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.88 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen 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 Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen 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 Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeTeSCl(OF2)3 cluster, Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.07 Å) and one longer (2.45 Å) Xe–O bond lengths. Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.98 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. S is bonded in a distorted tetrahedral geometry to two O, one Cl, and one F atom. There is one shorter (1.42 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 1.96 Å. The S–F bond length is 1.56 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one Xe and one S atom. Cl is bonded in a single-bond geometry to one S atom. There are six 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 S atom.

36 MATERIALS SCIENCE↗

Materials Data on SbTe7SXeCl(OF4)9 by Materials Project

XeTeSCl(OF2)3SbTe6(OF5)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SbTe6(OF5)6 clusters and two XeTeSCl(OF2)3 clusters. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.90 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen 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 Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.89 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. The Te–O bond length is 1.89 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen 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 Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeTeSCl(OF2)3 cluster, Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.48 Å) Xe–O bond lengths. Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.98 Å. There are a spread of Te–F bond distances ranging from 1.85–1.88 Å. S is bonded in a distorted tetrahedral geometry to two O, one Cl, and one F atom. There is one shorter (1.41 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 1.97 Å. The S–F bond length is 1.57 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one Xe and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. Cl is bonded in a single-bond geometry to one S atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S 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 Te atom.

36 MATERIALS SCIENCE↗

Materials Data on ReTe7O7F32 by Materials Project

ReTe7O7F32 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ReTe7O7F32 clusters. Re6+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Re–O bond distances ranging from 1.68–1.98 Å. The Re–F bond length is 2.28 Å. There are seven inequivalent Te+5.71+ sites. In the first Te+5.71+ site, Te+5.71+ is bonded in a rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.93 Å) and one longer (2.00 Å) Te–O bond length. There is one shorter (1.87 Å) and one longer (2.10 Å) Te–F bond length. In the second Te+5.71+ site, Te+5.71+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. In the third Te+5.71+ site, Te+5.71+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.93 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. In the fourth Te+5.71+ site, Te+5.71+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.92 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the fifth Te+5.71+ site, Te+5.71+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.92 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the sixth Te+5.71+ site, Te+5.71+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.93 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. In the seventh Te+5.71+ site, Te+5.71+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.90 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Te+5.71+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+5.71+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Te+5.71+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Te+5.71+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Te+5.71+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+5.71+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom. In the thirty-first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Re6+ and one Te+5.71+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one Te+5.71+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Cs4Zr3Te16 by Materials Project

Cs4Zr3Te16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.43 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 4.13–4.63 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Cs1+ and nine Te+0.88- atoms. The Cs–Cs bond length is 4.27 Å. There are a spread of Cs–Te bond distances ranging from 3.76–4.49 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one Cs1+ and eight Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.25 Å. There are three inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.93–3.15 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded in a distorted hexagonal bipyramidal geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.95–3.05 Å. In the third Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.91–3.15 Å. There are sixteen inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Cs1+, two Zr+3.33+, and two Te+0.88- atoms. There are one shorter (2.96 Å) and one longer (3.01 Å) Te–Te bond lengths. In the second Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to three Cs1+ and two Zr+3.33+ atoms. In the third Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.80 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to one Cs1+ and two Zr+3.33+ atoms. In the fifth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+3.33+ atoms. In the sixth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Cs1+, one Zr+3.33+, and one Te+0.88- atom. In the seventh Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr+3.33+ atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr+3.33+ atom. In the ninth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two Cs1+ and two Zr+3.33+ atoms. In the tenth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, two Zr+3.33+, and one Te+0.88- atom. In the eleventh Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the twelfth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.98 Å. In the thirteenth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.81 Å. In the fourteenth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, two Zr+3.33+, and one Te+0.88- atom. In the fifteenth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two Cs1+, two Zr+3.33+, and two Te+0.88- atoms. In the sixteenth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom.

36 MATERIALS SCIENCE↗

Materials Data on Sc8CuTe3 by Materials Project

Sc8CuTe3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty-four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to three Cu and two equivalent Te atoms. There are two shorter (2.79 Å) and one longer (3.04 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.04 Å. In the second Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted ScCu2Te3 trigonal bipyramids that share corners with two equivalent ScCu2Te3 trigonal bipyramids, edges with two equivalent ScTe5 square pyramids, and edges with three ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.80 Å. There are two shorter (3.00 Å) and one longer (3.09 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three Cu and two equivalent Te atoms. There are two shorter (2.80 Å) and one longer (3.03 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.03 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 2.89 Å. There are two shorter (2.94 Å) and two longer (2.97 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.13 Å. The Sc–Te bond length is 2.96 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (2.95 Å) and one longer (3.15 Å) Sc–Te bond lengths. In the seventh Sc site, Sc is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.13 Å. The Sc–Te bond length is 2.96 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.11 Å. The Sc–Te bond length is 2.96 Å. In the ninth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.73 Å. There are one shorter (2.92 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the tenth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form a mixture of distorted edge and corner-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.75 Å. There are one shorter (2.94 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the eleventh Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.73 Å. There are one shorter (2.92 Å) and two longer (3.03 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded to five Te atoms to form distorted ScTe5 square pyramids that share edges with two equivalent ScTe5 square pyramids and edges with two equivalent ScCu2Te3 trigonal bipyramids. There are one shorter (2.83 Å) and four longer (2.91 Å) Sc–Te bond lengths. In the thirteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.97 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the fourteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the fifteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the sixteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the seventeenth Sc site, Sc is bonded in a 4-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.95–3.34 Å. In the eighteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.29 Å. There are a spread of Sc–Te bond distances ranging from 2.93–3.13 Å. In the nineteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.29 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.10 Å. In the twentieth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.30 Å. There are a spread of Sc–Te bond distances ranging from 2.95–3.10 Å. In the twenty-first Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.77 Å. The Sc–Te bond length is 3.01 Å. In the twenty-second Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.77 Å. The Sc–Te bond length is 3.04 Å. In the twenty-third Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.79 Å. The Sc–Te bond length is 3.04 Å. In the twenty-fourth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.94 Å) and one longer (2.95 Å) Sc–Te bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. There are nine inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fourth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the sixth Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the seventh Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the eighth Te site, Te is bonded in a 7-coordinate geometry to seven Sc atoms. In the ninth Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗

Materials Data on Te7OsO5F32 by Materials Project

OsTe7O5F32 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one OsTe7O5F32 cluster. Os8+ is bonded to five O2- and one F1- atom to form distorted OsO5F octahedra that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Os–O bond distances ranging from 1.68–1.93 Å. The Os–F bond length is 2.18 Å. There are seven inequivalent Te+4.86+ sites. In the first Te+4.86+ site, Te+4.86+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.87–2.44 Å. In the second Te+4.86+ site, Te+4.86+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.87–2.58 Å. In the third Te+4.86+ site, Te+4.86+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.87–2.63 Å. In the fourth Te+4.86+ site, Te+4.86+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one OsO5F octahedra. The corner-sharing octahedral tilt angles are 45°. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the fifth Te+4.86+ site, Te+4.86+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one OsO5F octahedra. The corner-sharing octahedral tilt angles are 44°. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the sixth Te+4.86+ site, Te+4.86+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one OsO5F octahedra. The corner-sharing octahedral tilt angles are 45°. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the seventh Te+4.86+ site, Te+4.86+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one OsO5F octahedra. The corner-sharing octahedral tilt angles are 45°. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Os8+ and one Te+4.86+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Os8+ and one Te+4.86+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Te+4.86+ atoms. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Te+4.86+ atoms. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the thirty-first F1- site, F1- is bonded in a 2-coordinate geometry to two Te+4.86+ atoms. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Y4CuTe8 by Materials Project

Y4CuTe8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.02–3.32 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.02–3.33 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.05–3.36 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.04–3.37 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.06–3.27 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.07–3.27 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.07–3.29 Å. In the eighth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of Y–Te bond distances ranging from 3.07–3.27 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four Te+1.75- atoms. There are a spread of Cu–Te bond distances ranging from 2.61–2.76 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted trigonal pyramidal geometry to four Te+1.75- atoms. There are a spread of Cu–Te bond distances ranging from 2.61–2.73 Å. There are sixteen inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ and two equivalent Te+1.75- atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Te–Te bond lengths. In the second Te+1.75- site, Te+1.75- is bonded in a 7-coordinate geometry to four Y3+, one Cu2+, and two equivalent Te+1.75- atoms. Both Te–Te bond lengths are 3.05 Å. In the third Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fourth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fifth Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the sixth Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the seventh Te+1.75- site, Te+1.75- is bonded in a 1-coordinate geometry to four Y3+, one Cu2+, and two equivalent Te+1.75- atoms. In the eighth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the ninth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ and two equivalent Te+1.75- atoms. In the tenth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the eleventh Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the twelfth Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the thirteenth Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the fourteenth Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Y3+ and one Cu2+ atom. In the fifteenth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the sixteenth Te+1.75- site, Te+1.75- is bonded in a 4-coordinate geometry to four Y3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Te7OsO5F32 by Materials Project

OsTe6O5F27TeF5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two TeF5 clusters and two OsTe6O5F27 ribbons oriented in the (0, 1, 0) direction. In each TeF5 cluster, Te+4.86+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.87–1.96 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In each OsTe6O5F27 ribbon, Os8+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Os–O bond distances ranging from 1.68–1.94 Å. The Os–F bond length is 2.34 Å. There are six inequivalent Te+4.86+ sites. In the first Te+4.86+ site, Te+4.86+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Te–F bond distances ranging from 1.93–2.41 Å. In the second Te+4.86+ site, Te+4.86+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.87–2.18 Å. In the third Te+4.86+ site, Te+4.86+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.96 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the fourth Te+4.86+ site, Te+4.86+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.95 Å. There are a spread of Te–F bond distances ranging from 1.85–1.90 Å. In the fifth Te+4.86+ site, Te+4.86+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.96 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the sixth Te+4.86+ site, Te+4.86+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.87–1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Os8+ and one Te+4.86+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. There are twenty-seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ and one F1- atom. The F–F bond length is 2.55 Å. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ and one F1- atom. The F–F bond length is 2.91 Å. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Te+4.86+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ and one F1- atom. The F–F bond length is 2.62 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Te+4.86+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ and one F1- atom. The F–F bond length is 2.83 Å. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to four F1- atoms. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Te10Mo3I10 by Materials Project

Mo3Te10I10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo3Te10I10 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.87 Å. The Mo–I bond length is 2.92 Å. In the second Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.87 Å. The Mo–I bond length is 2.92 Å. In the third Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.88 Å. The Mo–I bond length is 2.92 Å. There are ten inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to three Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.75–3.79 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to two Mo6+, one Te+0.80-, and five I1- atoms. The Te–Te bond length is 2.75 Å. There are a spread of Te–I bond distances ranging from 3.27–4.36 Å. In the third Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to two Mo6+, one Te+0.80-, and one I1- atom. The Te–I bond length is 3.98 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 7-coordinate geometry to two Mo6+, one Te+0.80-, and four I1- atoms. The Te–Te bond length is 2.76 Å. There are a spread of Te–I bond distances ranging from 3.28–4.21 Å. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to two Mo6+, one Te+0.80-, and two I1- atoms. There are one shorter (3.95 Å) and one longer (4.19 Å) Te–I bond lengths. In the sixth Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to two Mo6+, one Te+0.80-, and five I1- atoms. The Te–Te bond length is 2.74 Å. There are a spread of Te–I bond distances ranging from 3.34–4.56 Å. In the seventh Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two Mo6+, one Te+0.80-, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.96–4.20 Å. In the eighth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.02 Å. In the ninth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.04 Å. In the tenth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.82–3.04 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Mo6+ and three Te+0.80- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Te+0.80- atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to four Te+0.80- atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one Mo6+ and three Te+0.80- atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to three Te+0.80- atoms. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to two Te+0.80- atoms. In the seventh I1- site, I1- is bonded in a 6-coordinate geometry to one Mo6+ and five Te+0.80- atoms. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to four Te+0.80- atoms. In the ninth I1- site, I1- is bonded in a distorted single-bond geometry to three Te+0.80- atoms. In the tenth I1- site, I1- is bonded in a 8-coordinate geometry to three Te+0.80- atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ho10Te7S10 by Materials Project

Ho10Te7S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to four Te+1.43- and four S2- atoms. There are a spread of Ho–Te bond distances ranging from 3.23–3.33 Å. There are a spread of Ho–S bond distances ranging from 2.70–2.81 Å. In the second Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with four SHo4Te2 trigonal pyramids, edges with two HoTe2S4 octahedra, edges with two HoTe3S4 pentagonal bipyramids, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of Ho–Te bond distances ranging from 3.09–3.29 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.76 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to four Te+1.43- and four S2- atoms. There are a spread of Ho–Te bond distances ranging from 3.26–3.35 Å. There are a spread of Ho–S bond distances ranging from 2.70–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with two HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.11 Å) and one longer (3.15 Å) Ho–Te bond lengths. There are a spread of Ho–S bond distances ranging from 2.68–2.72 Å. In the fifth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with four SHo4Te2 trigonal pyramids, edges with three HoTe2S4 octahedra, an edgeedge with one HoTe3S4 pentagonal bipyramid, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Ho–Te bond distances ranging from 3.10–3.29 Å. There are one shorter (2.68 Å) and three longer (2.75 Å) Ho–S bond lengths. In the sixth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with three HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. Both Ho–Te bond lengths are 3.13 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.70 Å. In the seventh Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with three HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.10 Å) and one longer (3.13 Å) Ho–Te bond lengths. There are three shorter (2.69 Å) and one longer (2.71 Å) Ho–S bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with seven SHo4Te2 trigonal pyramids, edges with three HoTe2S4 octahedra, an edgeedge with one HoTe3S4 pentagonal bipyramid, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–25°. There are a spread of Ho–Te bond distances ranging from 3.10–3.30 Å. There are a spread of Ho–S bond distances ranging from 2.68–2.75 Å. In the ninth Ho3+ site, Ho3+ is bonded to two Te+1.43- and four S2- atoms to form distorted HoTe2S4 octahedra that share a cornercorner with one HoTe2S4 octahedra, corners with two HoTe3S4 pentagonal bipyramids, edges with four HoTe2S4 octahedra, and edges with two HoTe3S4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are one shorter (3.11 Å) and one longer (3.16 Å) Ho–Te bond lengths. There are a spread of Ho–S bond distances ranging from 2.68–2.71 Å. In the tenth Ho3+ site, Ho3+ is bonded to three Te+1.43- and four S2- atoms to form distorted HoTe3S4 pentagonal bipyramids that share corners with two HoTe2S4 octahedra, a cornercorner with one HoTe3S4 pentagonal bipyramid, corners with seven SHo4Te2 trigonal pyramids, edges with two HoTe2S4 octahedra, edges with two HoTe3S4 pentagonal bipyramids, and a faceface with one HoTe3S4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Ho–Te bond distances ranging from 3.11–3.30 Å. There are a spread of Ho–S bond distances ranging from 2.67–2.75 Å. There are seven inequivalent Te+1.43- sites. In the first Te+1.43- site, Te+1.43- is bonded in a 10-coordinate geometry to four Ho3+, two Te+1.43-, and four S2- atoms. There are one shorter (2.84 Å) and one longer (3.65 Å) Te–Te bond lengths. There are a spread of Te–S bond distances ranging from 3.74–3.82 Å. In the second Te+1.43- site, Te+1.43- is bonded in a 4-coordinate geometry to four Ho3+, one Te+1.43-, and four S2- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–S bond distances ranging from 3.75–3.84 Å. In the third Te+1.43- site, Te+1.43- is bonded in a 4-coordinate geometry to four Ho3+ and one Te+1.43- atom. In the fourth Te+1.43- site, Te+1.43- is bonded in a square co-planar geometry to four Ho3+ and one Te+1.43- atom. The Te–Te bond length is 3.89 Å. In the fifth Te+1.43- site, Te+1.43- is bonded in a rectangular see-saw-like geometry to four Ho3+ and one Te+1.43- atom. In the sixth Te+1.43- site, Te+1.43- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the seventh Te+1.43- site, Te+1.43- is bonded in a 10-coordinate geometry to four Ho3+, two Te+1.43-, and four S2- atoms. There are a spread of Te–S bond distances ranging from 3.73–3.86 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with three SHo4Te trigonal pyramids, and edges with seven SHo4Te2 trigonal pyramids. In the second S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with four SHo4Te trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids. In the third S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with five SHo4Te2 trigonal pyramids. In the fourth S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with five SHo4Te2 trigonal pyramids, and edges with five SHo4Te2 trigonal pyramids. In the fifth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with three SHo4Te2 trigonal pyramids and edges with four SHo4Te trigonal pyramids. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ and one Te+1.43- atom. In the eighth S2- site, S2- is bonded to four Ho3+ and one Te+1.43- atom to form distorted SHo4Te trigonal pyramids that share corners with two HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with four SHo4Te trigonal pyramids. In the ninth S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with four SHo4Te2 trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids. In the tenth S2- site, S2- is bonded to four Ho3+ and two Te+1.43- atoms to form distorted SHo4Te2 trigonal pyramids that share corners with four HoTe3S4 pentagonal bipyramids, corners with three SHo4Te2 trigonal pyramids, and edges with six SHo4Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗