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DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on AlSb2(TeCl2)2 by Materials Project

AlSb2(TeCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one SbTe4Cl square pyramid. There are one shorter (2.15 Å) and three longer (2.16 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two SbTe4Cl square pyramids. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fourth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one SbTe4Cl square pyramid. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are eight inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two Te+1.50- atoms. There are one shorter (2.86 Å) and one longer (2.88 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.87–3.28 Å. The Sb–Cl bond length is 3.28 Å. In the third Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two equivalent Te+1.50- atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) Sb–Te bond lengths. In the fourth Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two equivalent Te+1.50- atoms. Both Sb–Te bond lengths are 2.89 Å. In the fifth Sb2+ site, Sb2+ is bonded in an L-shaped geometry to two Te+1.50- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Sb–Te bond lengths. In the sixth Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with three SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.86–3.29 Å. The Sb–Cl bond length is 3.22 Å. In the seventh Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with three SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.85–3.23 Å. The Sb–Cl bond length is 3.27 Å. In the eighth Sb2+ site, Sb2+ is bonded to four Te+1.50- and one Cl1- atom to form distorted SbTe4Cl square pyramids that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent SbTe4Cl square pyramids. There are a spread of Sb–Te bond distances ranging from 2.86–3.35 Å. The Sb–Cl bond length is 3.27 Å. There are eight inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.88–4.13 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.75–4.22 Å. In the third Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Sb2+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.68–4.29 Å. In the fourth Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.70–4.28 Å. In the fifth Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to three Sb2+ and two Cl1- atoms. There are one shorter (3.58 Å) and one longer (4.20 Å) Te–Cl bond lengths. In the sixth Te+1.50- site, Te+1.50- is bonded in a 7-coordinate geometry to three Sb2+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.88–4.22 Å. In the seventh Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to three Sb2+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.51–4.03 Å. In the eighth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Sb2+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.89–4.30 Å. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and three Te+1.50- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te+1.50- atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te+1.50- atoms. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and three Te+1.50- atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Sb2+, and two Te+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te8Ir3 by Materials Project

Ir3Te8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.73 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are four shorter (2.70 Å) and two longer (2.74 Å) Ir–Te bond lengths. In the third Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.68–2.72 Å. In the fourth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.68–2.73 Å. In the fifth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.71 Å. In the sixth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.71 Å. There are twelve inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 1-coordinate geometry to one Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.88 Å. In the third Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.92 Å. In the fourth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.94 Å. In the fifth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. In the sixth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. In the seventh Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the eighth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. In the ninth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.91 Å. In the tenth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the eleventh Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the twelfth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTe4Br5 by Materials Project

UTe4Br5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven Br1- atoms to form edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.70–2.99 Å. In the second U6+ site, U6+ is bonded to seven Br1- atoms to form edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.71–2.98 Å. There are eight inequivalent Te+0.25- sites. In the first Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are two shorter (2.82 Å) and one longer (2.94 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.62–4.37 Å. In the second Te+0.25- site, Te+0.25- is bonded in a 5-coordinate geometry to three Te+0.25- and three Br1- atoms. There are one shorter (2.73 Å) and one longer (3.91 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.65–3.76 Å. In the third Te+0.25- site, Te+0.25- is bonded in a 1-coordinate geometry to three Te+0.25- and six Br1- atoms. There are one shorter (2.79 Å) and one longer (3.73 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.59–4.51 Å. In the fourth Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) Te–Te bond lengths. There are a spread of Te–Br bond distances ranging from 3.46–4.24 Å. In the fifth Te+0.25- site, Te+0.25- is bonded in a 4-coordinate geometry to three Te+0.25- and two Br1- atoms. There are one shorter (2.70 Å) and one longer (3.89 Å) Te–Te bond lengths. There are one shorter (3.50 Å) and one longer (3.81 Å) Te–Br bond lengths. In the sixth Te+0.25- site, Te+0.25- is bonded in a 1-coordinate geometry to three Te+0.25- and one Br1- atom. The Te–Br bond length is 3.40 Å. In the seventh Te+0.25- site, Te+0.25- is bonded in a 2-coordinate geometry to three Te+0.25- and five Br1- atoms. The Te–Te bond length is 2.64 Å. There are a spread of Te–Br bond distances ranging from 3.64–4.43 Å. In the eighth Te+0.25- site, Te+0.25- is bonded in a 7-coordinate geometry to three Te+0.25- and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.53–4.34 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two U6+ and three Te+0.25- atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two U6+ and two equivalent Te+0.25- atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two U6+ and two Te+0.25- atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two U6+ and two Te+0.25- atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to one U6+ and four Te+0.25- atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one U6+ and three Te+0.25- atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and three Te+0.25- atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to one U6+ and two Te+0.25- atoms. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and four Te+0.25- atoms. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ and four Te+0.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Hg5Te13 by Materials Project

Rb4Hg5Te13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten Te+1.08- atoms. There are a spread of Rb–Te bond distances ranging from 3.77–4.44 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Te+1.08- atoms. There are a spread of Rb–Te bond distances ranging from 3.71–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Te+1.08- atoms. There are a spread of Rb–Te bond distances ranging from 3.86–4.12 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te+1.08- atoms to form distorted corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.82–3.45 Å. In the second Hg2+ site, Hg2+ is bonded to four Te+1.08- atoms to form HgTe4 tetrahedra that share a cornercorner with one TeRbTe5 octahedra, a cornercorner with one TeRb2Hg2Te square pyramid, and corners with four HgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 90°. There are a spread of Hg–Te bond distances ranging from 2.85–3.03 Å. In the third Hg2+ site, Hg2+ is bonded to four Te+1.08- atoms to form HgTe4 tetrahedra that share corners with four HgTe4 tetrahedra, a cornercorner with one TeRbHg2Te2 trigonal bipyramid, and an edgeedge with one TeRbTe5 octahedra. There are a spread of Hg–Te bond distances ranging from 2.84–2.97 Å. There are ten inequivalent Te+1.08- sites. In the first Te+1.08- site, Te+1.08- is bonded to one Rb1+, two equivalent Hg2+, and two equivalent Te+1.08- atoms to form distorted TeRbHg2Te2 trigonal bipyramids that share corners with two equivalent TeRbTe5 octahedra, corners with two equivalent HgTe4 tetrahedra, and corners with two equivalent TeRbHg2Te2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. Both Te–Te bond lengths are 2.96 Å. In the second Te+1.08- site, Te+1.08- is bonded in a 5-coordinate geometry to two Rb1+ and three Hg2+ atoms. In the third Te+1.08- site, Te+1.08- is bonded in a 6-coordinate geometry to three Rb1+, one Hg2+, and two Te+1.08- atoms. The Te–Te bond length is 3.25 Å. In the fourth Te+1.08- site, Te+1.08- is bonded in a 7-coordinate geometry to four equivalent Rb1+, two equivalent Hg2+, and one Te+1.08- atom. The Te–Te bond length is 3.17 Å. In the fifth Te+1.08- site, Te+1.08- is bonded to one Rb1+ and five Te+1.08- atoms to form distorted TeRbTe5 octahedra that share corners with two equivalent HgTe4 tetrahedra, corners with two equivalent TeRbHg2Te2 trigonal bipyramids, and edges with two equivalent HgTe4 tetrahedra. There are one shorter (2.96 Å) and two longer (3.42 Å) Te–Te bond lengths. In the sixth Te+1.08- site, Te+1.08- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Te+1.08- atoms. Both Te–Te bond lengths are 2.85 Å. In the seventh Te+1.08- site, Te+1.08- is bonded to two equivalent Rb1+, two equivalent Hg2+, and one Te+1.08- atom to form distorted TeRb2Hg2Te square pyramids that share corners with two equivalent HgTe4 tetrahedra. The Te–Te bond length is 2.79 Å. In the eighth Te+1.08- site, Te+1.08- is bonded in a 4-coordinate geometry to three Rb1+, one Hg2+, and two Te+1.08- atoms. In the ninth Te+1.08- site, Te+1.08- is bonded in a 5-coordinate geometry to four equivalent Rb1+, two equivalent Hg2+, and one Te+1.08- atom. In the tenth Te+1.08- site, Te+1.08- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Hg2+, and two Te+1.08- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Cu8Te11 by Materials Project

K4Cu8Te11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to eight Te+1.45- atoms. There are a spread of K–Te bond distances ranging from 3.66–4.06 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten Te+1.45- atoms. There are a spread of K–Te bond distances ranging from 3.39–4.02 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.45- atoms. There are a spread of K–Te bond distances ranging from 3.61–3.95 Å. In the fourth K1+ site, K1+ is bonded to twelve Te+1.45- atoms to form KTe12 cuboctahedra that share corners with fourteen CuTe4 tetrahedra, edges with three equivalent KTe12 cuboctahedra, and faces with eight CuTe4 tetrahedra. There are a spread of K–Te bond distances ranging from 3.70–3.96 Å. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe12 cuboctahedra, corners with six CuTe4 tetrahedra, edges with two CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.60–2.67 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe12 cuboctahedra, corners with six CuTe4 tetrahedra, edges with two CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.61–2.68 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share corners with two equivalent KTe12 cuboctahedra, corners with six CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.70 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four Te+1.45- atoms to form CuTe4 tetrahedra that share a cornercorner with one KTe12 cuboctahedra, corners with four CuTe4 tetrahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one KTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.71 Å. There are nine inequivalent Te+1.45- sites. In the first Te+1.45- site, Te+1.45- is bonded in a 8-coordinate geometry to three K1+, four Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.93 Å. In the second Te+1.45- site, Te+1.45- is bonded in a 8-coordinate geometry to three K1+, four Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.93 Å. In the third Te+1.45- site, Te+1.45- is bonded in a 3-coordinate geometry to five K1+ and two equivalent Cu+1.50+ atoms. In the fourth Te+1.45- site, Te+1.45- is bonded in a 7-coordinate geometry to two equivalent K1+, four Cu+1.50+, and one Te+1.45- atom. In the fifth Te+1.45- site, Te+1.45- is bonded in a 2-coordinate geometry to three K1+, two Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.86 Å. In the sixth Te+1.45- site, Te+1.45- is bonded to three equivalent K1+ and four Cu+1.50+ atoms to form a mixture of distorted edge and corner-sharing TeK3Cu4 pentagonal bipyramids. In the seventh Te+1.45- site, Te+1.45- is bonded in a 7-coordinate geometry to four K1+, two equivalent Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.91 Å. In the eighth Te+1.45- site, Te+1.45- is bonded in a 2-coordinate geometry to four K1+, two Cu+1.50+, and one Te+1.45- atom. The Te–Te bond length is 2.88 Å. In the ninth Te+1.45- site, Te+1.45- is bonded in a 9-coordinate geometry to four K1+ and four equivalent Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe5H36C12N3(OF5)5 by Materials Project

(N(CH3)4)3HgTe5(OF5)5 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve tetramethylammonium molecules and four HgTe5(OF5)5 clusters. In each HgTe5(OF5)5 cluster, Hg is bonded to five O atoms to form HgO5 trigonal bipyramids that share corners with five TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Hg–O bond distances ranging from 2.26–2.38 Å. There are five 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 HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There is one shorter (1.90 Å) and four longer (1.91 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 HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There are a spread of Te–F bond distances ranging from 1.89–1.92 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 HgO5 trigonal bipyramid. The Te–O bond length is 1.82 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. In the fourth Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There are a spread of Te–F bond distances ranging from 1.89–1.91 Å. In the fifth Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.82 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Hg and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are twenty-five 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 the sixteenth F site, F is bonded in a single-bond geometry to one Te atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Te atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Te atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Te atom. In the twentieth F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Te8I7O by Materials Project

Nb3Te8OI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded in a distorted single-bond geometry to four Te+0.50-, one O2-, and two I1- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.98 Å. The Nb–O bond length is 1.98 Å. There are one shorter (2.77 Å) and one longer (2.87 Å) Nb–I bond lengths. In the second Nb+4.33+ site, Nb+4.33+ is bonded in a 1-coordinate geometry to four Te+0.50-, one O2-, and two I1- atoms. There are one shorter (2.89 Å) and three longer (2.90 Å) Nb–Te bond lengths. The Nb–O bond length is 2.17 Å. There are one shorter (2.78 Å) and one longer (2.85 Å) Nb–I bond lengths. In the third Nb+4.33+ site, Nb+4.33+ is bonded in a distorted single-bond geometry to four Te+0.50-, one O2-, and two I1- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.99 Å. The Nb–O bond length is 1.97 Å. There are one shorter (2.77 Å) and one longer (2.89 Å) Nb–I bond lengths. There are eight inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and five I1- atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Te–Te bond lengths. The Te–O bond length is 3.45 Å. There are a spread of Te–I bond distances ranging from 3.63–4.28 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, three Te+0.50-, one O2-, and four I1- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.66 Å. The Te–O bond length is 3.45 Å. There are a spread of Te–I bond distances ranging from 3.31–4.50 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and four I1- atoms. The Te–O bond length is 3.46 Å. There are a spread of Te–I bond distances ranging from 3.41–4.21 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 6-coordinate geometry to two Nb+4.33+ atoms. In the fifth Te+0.50- site, Te+0.50- is bonded in a 12-coordinate geometry to two Nb+4.33+, one Te+0.50-, and one I1- atom. The Te–I bond length is 3.61 Å. In the sixth Te+0.50- site, Te+0.50- is bonded in a 9-coordinate geometry to two Nb+4.33+ atoms. In the seventh Te+0.50- site, Te+0.50- is bonded in a 7-coordinate geometry to two Nb+4.33+ and one I1- atom. The Te–I bond length is 3.65 Å. In the eighth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to one Nb+4.33+, two Te+0.50-, one O2-, and five I1- atoms. The Te–O bond length is 3.43 Å. There are a spread of Te–I bond distances ranging from 3.50–4.56 Å. O2- is bonded in a T-shaped geometry to three Nb+4.33+ and four Te+0.50- atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and one Te+0.50- atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Te+0.50- atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and four Te+0.50- atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and four Te+0.50- atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and two Te+0.50- atoms. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and one Te+0.50- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.33+ and two Te+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eight inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the fifth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Te–O bond distances ranging from 1.90–2.59 Å. In the sixth Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.98–2.43 Å. In the seventh Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.97–2.42 Å. In the eighth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Te8O23 by Materials Project

K4Te8O23 crystallizes in the orthorhombic Pna2_1 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 O2- atoms. There are a spread of K–O bond distances ranging from 3.03–3.34 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.99–3.38 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.35 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.45 Å. There are eight inequivalent Te+5.25+ sites. In the first Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Te–O bond distances ranging from 1.85–2.24 Å. In the second Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the third Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Te–O bond distances ranging from 1.89–2.00 Å. In the fourth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four TeO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the fifth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Te–O bond distances ranging from 1.99–2.61 Å. In the sixth Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Te–O bond distances ranging from 1.94–2.21 Å. In the seventh Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the eighth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Te+5.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Te+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Te+5.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two Te+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Te8O23 by Materials Project

Rb4Te8O23 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.41 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.42 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.36 Å. There are eight inequivalent Te+5.25+ sites. In the first Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Te–O bond distances ranging from 1.85–2.25 Å. In the second Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Te–O bond distances ranging from 1.94–2.22 Å. In the third Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Te–O bond distances ranging from 1.99–2.62 Å. In the fourth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four TeO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.95–2.01 Å. In the fifth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Te–O bond distances ranging from 1.89–2.01 Å. In the sixth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the seventh Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. In the eighth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Te+5.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Te+5.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7As5I by Materials Project

As5Te7I crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded in a rectangular see-saw-like geometry to three Te+1.14- and one I1- atom. There are a spread of As–Te bond distances ranging from 2.73–3.03 Å. The As–I bond length is 3.22 Å. In the second As+1.80+ site, As+1.80+ is bonded in a 4-coordinate geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.70–3.44 Å. In the third As+1.80+ site, As+1.80+ is bonded in a see-saw-like geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.69–3.21 Å. In the fourth As+1.80+ site, As+1.80+ is bonded in a distorted T-shaped geometry to two Te+1.14- and one I1- atom. There are one shorter (2.67 Å) and one longer (2.98 Å) As–Te bond lengths. The As–I bond length is 3.43 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a rectangular see-saw-like geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.81–3.06 Å. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to two As+1.80+, two Te+1.14-, and one I1- atom. There are one shorter (2.88 Å) and one longer (3.47 Å) Te–Te bond lengths. The Te–I bond length is 3.89 Å. In the second Te+1.14- site, Te+1.14- is bonded in a 7-coordinate geometry to three As+1.80+, three Te+1.14-, and one I1- atom. There are a spread of Te–Te bond distances ranging from 2.94–3.83 Å. The Te–I bond length is 4.09 Å. In the third Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to two As+1.80+ and two Te+1.14- atoms. There are one shorter (2.97 Å) and one longer (3.17 Å) Te–Te bond lengths. In the fourth Te+1.14- site, Te+1.14- is bonded in a distorted square pyramidal geometry to three As+1.80+, one Te+1.14-, and one I1- atom. The Te–I bond length is 3.48 Å. In the fifth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to three As+1.80+, two Te+1.14-, and one I1- atom. The Te–Te bond length is 3.23 Å. The Te–I bond length is 3.64 Å. In the sixth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to three As+1.80+ and three Te+1.14- atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to one As+1.80+, three Te+1.14-, and one I1- atom. The Te–I bond length is 3.45 Å. I1- is bonded in a 6-coordinate geometry to two As+1.80+ and five Te+1.14- atoms.

36 MATERIALS SCIENCE↗