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DOE OSTI2020

Materials Data on K3SnTe3 by Materials Project

K3SnTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.47–4.17 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing KTe6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of K–Te bond distances ranging from 3.58–3.76 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.50–4.00 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. All Sn–Te bond lengths are 2.78 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Sn3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Sn3+ atom. In the third Te2- site, Te2- is bonded to six K1+ and one Sn3+ atom to form distorted edge-sharing TeK6Sn pentagonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on NbTeI3 by Materials Project

NbTeI3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Te2- and five I1- atoms to form a mixture of distorted edge and face-sharing NbTe2I5 pentagonal bipyramids. There are one shorter (2.80 Å) and one longer (2.90 Å) Nb–Te bond lengths. There are a spread of Nb–I bond distances ranging from 2.80–3.00 Å. Te2- is bonded in a 9-coordinate geometry to two equivalent Nb5+, one Te2-, and six I1- atoms. The Te–Te bond length is 2.72 Å. There are a spread of Te–I bond distances ranging from 3.64–4.49 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ and one Te2- atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Nb5+ and three equivalent Te2- atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu3Te2 by Materials Project

KCu3Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven Te2- atoms to form a mixture of distorted edge and face-sharing KTe7 pentagonal bipyramids. There are a spread of K–Te bond distances ranging from 3.52–3.62 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+ and four Te2- atoms. The Cu–Cu bond length is 2.49 Å. There are a spread of Cu–Te bond distances ranging from 2.57–2.92 Å. In the second Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to one Cu1+ and four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.58–2.86 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Te2- atoms. All Cu–Te bond lengths are 2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to four equivalent K1+ and five Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K3GaTe3 by Materials Project

K3GaTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five Te2- atoms to form distorted KTe5 trigonal bipyramids that share corners with four equivalent GaTe4 tetrahedra, corners with two equivalent KTe5 trigonal bipyramids, an edgeedge with one GaTe4 tetrahedra, and an edgeedge with one KTe5 trigonal bipyramid. There are a spread of K–Te bond distances ranging from 3.49–3.86 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.61–4.13 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.49–4.11 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent KTe5 trigonal bipyramids, an edgeedge with one GaTe4 tetrahedra, and an edgeedge with one KTe5 trigonal bipyramid. There are a spread of Ga–Te bond distances ranging from 2.63–2.74 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on KGdTe4 by Materials Project

KGdTe4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All K–Te bond lengths are 3.69 Å. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Gd–Te bond lengths are 3.23 Å. Te1- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Gd3+, and one Te1- atom. The Te–Te bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
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Materials Data on DyCuTe2ClO6 by Materials Project

DyCuTe2O6Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.58 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. The Cu–Cl bond length is 2.78 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.79 Å. The Te–Cl bond length is 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.94 Å. There are one shorter (3.19 Å) and one longer (3.31 Å) Te–Cl bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one Cu2+, and two Te4+ atoms. Cl1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Te2S(O2F3)2 by Materials Project

Te2S(O2F3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to two O2- and three F1- atoms to form distorted TeO2F3 square pyramids that share corners with two equivalent SO4 tetrahedra. There are one shorter (2.23 Å) and one longer (2.32 Å) Te–O bond lengths. There are a spread of Te–F bond distances ranging from 1.88–1.97 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Te–O bond lengths. There are a spread of Te–F bond distances ranging from 1.89–2.65 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TeO2F3 square pyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Te4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Te4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ErCuTe2ClO6 by Materials Project

ErCuTe2O6Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.58 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. The Cu–Cl bond length is 2.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. The Te–Cl bond length is 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.94 Å. There are one shorter (3.22 Å) and one longer (3.29 Å) Te–Cl bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. Cl1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Te2AsCNF6 by Materials Project

CNAsTe2F6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen cyanide molecules and one AsTe2F6 sheet oriented in the (-1, 0, 2) direction. In the AsTe2F6 sheet, As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two equivalent Te4+ and one F1- atom. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–Te bond lengths. The Te–F bond length is 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two equivalent Te4+ and two F1- atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Te–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- and two Te4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- and one Te4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TeOF2 by Materials Project

TeOF2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one TeOF2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Te–O bond length. There are one shorter (1.96 Å) and one longer (2.10 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Te–O bond length. There are a spread of Te–F bond distances ranging from 1.95–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NaNb3(TeO4)4 by Materials Project

NaNb3(TeO4)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.93 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–36°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.94 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.80 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.92 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.95 Å) Te–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Nb5+, and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and two Te4+ atoms to form distorted corner-sharing ONa2Te2 tetrahedra. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sb2Te2O9 by Materials Project

Sb2Te2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Sb–O bond distances ranging from 1.96–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.43 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.93 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.95 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sb5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sb5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ErCuTe2BrO6 by Materials Project

ErCuTe2O6Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.57 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. The Cu–Br bond length is 3.03 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are one shorter (3.37 Å) and one longer (3.38 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. The Te–Br bond length is 3.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. Br1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on UTe6(OF5)6 by Materials Project

UTe6(OF5)6 is Protactinium structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two UTe6(OF5)6 clusters. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. All U–O bond lengths are 2.07 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 9°. The Te–O bond length is 1.91 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 10°. The Te–O bond length is 1.91 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one U6+ and one Te6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U6+ and one Te6+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Te2O7 by Materials Project

Hg2Te2O7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.82 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.68 Å. In the third Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.91 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.35–2.45 Å. In the fifth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.13 Å. In the fourth Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.16 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two equivalent Te5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Te4O11 by Materials Project

Ag2Te4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–3.17 Å. In the second Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share a cornercorner with one TeO6 octahedra, a cornercorner with one TeO5 square pyramid, edges with two equivalent AgO8 hexagonal bipyramids, edges with two TeO6 octahedra, and edges with five TeO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.56–2.81 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with three TeO5 square pyramids, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the second Te5+ site, Te5+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one AgO8 hexagonal bipyramid, corners with two TeO6 octahedra, a cornercorner with one TeO5 square pyramid, edges with three equivalent AgO8 hexagonal bipyramids, and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Te–O bond distances ranging from 1.92–2.31 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one AgO8 hexagonal bipyramid, corners with three equivalent TeO6 octahedra, corners with three TeO5 square pyramids, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the fourth Te5+ site, Te5+ is bonded to five O2- atoms to form TeO5 square pyramids that share corners with four TeO6 octahedra, a cornercorner with one TeO5 square pyramid, and edges with two equivalent AgO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Te–O bond distances ranging from 1.92–2.14 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two equivalent Te5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Te5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SbTe3 by Materials Project

K3SbTe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are three shorter (3.72 Å) and three longer (3.89 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are three shorter (3.54 Å) and three longer (3.71 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are three shorter (3.55 Å) and three longer (3.69 Å) K–Te bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 2.83 Å. Te2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing TeK6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Ir by Materials Project

IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Te2- atoms to form IrTe6 octahedra that share corners with four equivalent IrTe6 octahedra, corners with two equivalent TeTeIr3 tetrahedra, and edges with four equivalent IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ir–Te bond distances ranging from 2.64–2.74 Å. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form IrTe6 octahedra that share corners with eight IrTe6 octahedra, a cornercorner with one TeTeIr3 tetrahedra, and edges with two equivalent IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ir–Te bond distances ranging from 2.63–2.73 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ir4+ and one Te2- atom to form distorted TeTeIr3 tetrahedra that share corners with three IrTe6 octahedra and corners with six equivalent TeTeIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 77–84°. The Te–Te bond length is 2.94 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ir4+ and one Te2- atom. In the fourth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ir4+ atoms.

36 MATERIALS SCIENCE↗