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DOE OSTI2020

Materials Data on Er7(TeRh)2 by Materials Project

Er7(RhTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Rh and three Te atoms. Both Er–Rh bond lengths are 2.83 Å. There are one shorter (3.11 Å) and two longer (3.17 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Rh and one Te atom. There are two shorter (2.82 Å) and one longer (3.13 Å) Er–Rh bond lengths. The Er–Te bond length is 3.17 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Te atoms. Both Er–Rh bond lengths are 2.86 Å. Both Er–Te bond lengths are 3.16 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.17 Å) and one longer (3.20 Å) Er–Te bond lengths. Rh is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two HTeO3 sheets oriented in the (0, 0, 1) direction. there are two 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 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the second Te site, Te is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.89–2.13 Å. There are six 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 distorted water-like geometry to one H and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7(TePd)2 by Materials Project

Dy7(PdTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Te atoms. Both Dy–Pd bond lengths are 2.94 Å. Both Dy–Te bond lengths are 3.16 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.22 Å) and one longer (3.28 Å) Dy–Te bond lengths. In the third Dy site, Dy is bonded in a 5-coordinate geometry to two equivalent Pd and three Te atoms. Both Dy–Pd bond lengths are 2.90 Å. There are one shorter (3.14 Å) and two longer (3.20 Å) Dy–Te bond lengths. In the fourth Dy site, Dy is bonded in a 4-coordinate geometry to three equivalent Pd and one Te atom. There are two shorter (2.87 Å) and one longer (3.21 Å) Dy–Pd bond lengths. The Dy–Te bond length is 3.20 Å. Pd is bonded in a 7-coordinate geometry to seven Dy atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7(AgTe)2 by Materials Project

Er7(AgTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ag and two equivalent Te atoms. Both Er–Ag bond lengths are 3.01 Å. Both Er–Te bond lengths are 3.10 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.24 Å) and one longer (3.28 Å) Er–Te bond lengths. In the third Er site, Er is bonded to two equivalent Ag and three Te atoms to form a mixture of distorted edge, corner, and face-sharing ErAg2Te3 trigonal bipyramids. Both Er–Ag bond lengths are 2.97 Å. There are one shorter (3.08 Å) and two longer (3.15 Å) Er–Te bond lengths. In the fourth Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ag and one Te atom. There are two shorter (2.91 Å) and one longer (3.18 Å) Er–Ag bond lengths. The Er–Te bond length is 3.13 Å. Ag is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded to seven Er atoms to form distorted edge-sharing TeEr7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te5Pd21 by Materials Project

Pd21Te5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to eight Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.70–3.14 Å. There are two shorter (2.71 Å) and one longer (3.15 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to ten Pd atoms. There are four shorter (2.71 Å) and six longer (3.11 Å) Pd–Pd bond lengths. In the third Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and four Te atoms. All Pd–Pd bond lengths are 2.77 Å. There are one shorter (2.62 Å) and three longer (3.20 Å) Pd–Te bond lengths. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Te atoms. All Pd–Pd bond lengths are 2.70 Å. All Pd–Te bond lengths are 3.15 Å. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to nine Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.74 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to ten Pd atoms to form distorted edge-sharing TePd10 tetrahedra. In the second Te site, Te is bonded to twelve Pd atoms to form distorted TePd12 cuboctahedra that share edges with three equivalent TePd10 tetrahedra and faces with six equivalent TePd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Sn(Te2O)2 by Materials Project

Rb4Sn(Te2O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted water-like geometry to three equivalent Te+0.50- and two equivalent O2- atoms. There are a spread of Rb–Te bond distances ranging from 3.87–4.29 Å. There are one shorter (2.80 Å) and one longer (2.85 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to three equivalent Te+0.50- and one O2- atom. There are a spread of Rb–Te bond distances ranging from 3.63–4.06 Å. The Rb–O bond length is 2.85 Å. Sn2+ is bonded to four Te+0.50- atoms to form SnTe4 tetrahedra that share corners with two equivalent ORb3Te tetrahedra. There are two shorter (2.76 Å) and two longer (2.88 Å) Sn–Te bond lengths. There are two inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a single-bond geometry to one Sn2+ and one O2- atom. The Te–O bond length is 1.94 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 7-coordinate geometry to six Rb1+ and one Sn2+ atom. O2- is bonded to three Rb1+ and one Te+0.50- atom to form distorted ORb3Te tetrahedra that share a cornercorner with one SnTe4 tetrahedra and corners with two equivalent ORb3Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY2CuTe4 by Materials Project

CsY2CuTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.38 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.75–4.12 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 4.07–4.23 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, corners with four equivalent CuTe4 tetrahedra, and edges with six YTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (3.04 Å) and four longer (3.08 Å) Y–Te bond lengths. In the second Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with four equivalent YTe6 octahedra, edges with two equivalent YTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Y–Te bond lengths are 3.13 Å. In the third Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with four YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with four YTe6 octahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Y–Te bond distances ranging from 3.09–3.14 Å. In the fourth Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share a cornercorner with one YTe6 octahedra, corners with three CuTe4 tetrahedra, and edges with six YTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Y–Te bond distances ranging from 3.03–3.14 Å. In the fifth Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Y–Te bond distances ranging from 3.06–3.16 Å. In the sixth Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with three YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with four YTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Y–Te bond distances ranging from 2.98–3.18 Å. In the seventh Y3+ site, Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with three YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with six YTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Y–Te bond distances ranging from 2.99–3.26 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and a faceface with one YTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–Te bond distances ranging from 2.56–2.81 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and a faceface with one YTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–Te bond distances ranging from 2.57–2.78 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five YTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and a faceface with one YTe6 octahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Cu–Te bond distances ranging from 2.57–2.79 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Cs1+, three Y3+, and two equivalent Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+, two equivalent Y3+, and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Cs1+, three Y3+, and two equivalent Cu1+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+, two equivalent Y3+, and one Cu1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the seventh Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, three Y3+, and two equivalent Cu1+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Y3+, and one Cu1+ atom. In the tenth Te2- site, Te2- is bonded to one Cs1+ and four Y3+ atoms to form distorted TeCsY4 trigonal bipyramids that share corners with three equivalent TeCsY4 trigonal bipyramids and edges with two equivalent TeCs3Y3 octahedra. In the eleventh Te2- site, Te2- is bonded to three equivalent Cs1+ and three Y3+ atoms to form distorted TeCs3Y3 octahedra that share edges with four equivalent TeCs3Y3 octahedra and edges with two equivalent TeCsY4 trigonal bipyramids. In the twelfth Te2- site, Te2- is bonded to one Cs1+ and four Y3+ atoms to form a mixture of corner and edge-sharing TeCsY4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ga3Te6(HO2)12 by Materials Project

Li2Ga3Te6(HO2)12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a faceface with one GaO6 octahedra. There are three shorter (2.04 Å) and three longer (2.32 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a faceface with one GaO6 octahedra. There are three shorter (2.04 Å) and three longer (2.32 Å) Li–O bond lengths. There are three inequivalent Ga+2.67+ sites. In the first Ga+2.67+ site, Ga+2.67+ is bonded to six O2- atoms to form GaO6 octahedra that share a faceface with one LiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ga–O bond lengths. In the second Ga+2.67+ site, Ga+2.67+ is bonded to six O2- atoms to form GaO6 octahedra that share a faceface with one LiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ga–O bond lengths. In the third Ga+2.67+ site, Ga+2.67+ is bonded in an octahedral geometry to six O2- atoms. All Ga–O bond lengths are 1.99 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are two inequivalent Te+4.33+ sites. In the first Te+4.33+ site, Te+4.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the second Te+4.33+ site, Te+4.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ga+2.67+, and one Te+4.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ga+2.67+, and one Te+4.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.67+ and one Te+4.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one Te+4.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga+2.67+, one H1+, and one Te+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga+2.67+, one H1+, and one Te+4.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7(TePt)2 by Materials Project

Dy7(PtTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to two equivalent Pt and three Te atoms. Both Dy–Pt bond lengths are 2.88 Å. There are one shorter (3.13 Å) and two longer (3.21 Å) Dy–Te bond lengths. In the second Dy site, Dy is bonded in a 4-coordinate geometry to three equivalent Pt and one Te atom. There are two shorter (2.87 Å) and one longer (3.18 Å) Dy–Pt bond lengths. The Dy–Te bond length is 3.19 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Te atoms. Both Dy–Pt bond lengths are 2.91 Å. Both Dy–Te bond lengths are 3.17 Å. In the fourth Dy site, Dy is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.21 Å) and one longer (3.26 Å) Dy–Te bond lengths. Pt is bonded in a 7-coordinate geometry to seven Dy atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeSe by Materials Project

TeSe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TeSe cluster. there are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to one Se atom. The Te–Se bond length is 2.67 Å. In the second Te site, Te is bonded in a distorted single-bond geometry to one Se atom. The Te–Se bond length is 2.65 Å. In the third Te site, Te is bonded in a water-like geometry to two Se atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Te–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to one Te and one Se atom. The Se–Se bond length is 2.45 Å. In the second Se site, Se is bonded in a water-like geometry to two Te atoms. In the third Se site, Se is bonded in a distorted water-like geometry to one Te and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2TeSO10 by Materials Project

Tl2TeSO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.10–2.76 Å. In the second Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.10–2.51 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.95 Å) and two longer (2.02 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Tl and one Te atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one Te atom. In the third O site, O is bonded in an L-shaped geometry to one Tl and one Te atom. In the fourth O site, O is bonded in a water-like geometry to one Tl and one Te atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Tl and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Tl and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ge2Te5 by Materials Project

Na4Ge2Te5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Na–Te bond distances ranging from 3.27–3.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.20–3.90 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Na–Te bond distances ranging from 3.22–3.59 Å. In the fourth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Na–Te bond distances ranging from 3.19–3.56 Å. In the fifth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Na–Te bond distances ranging from 3.23–3.56 Å. In the sixth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Na–Te bond distances ranging from 3.25–3.77 Å. In the seventh Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Na–Te bond distances ranging from 3.18–3.61 Å. In the eighth Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–Te bond distances ranging from 3.14–3.54 Å. There are four inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.69 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.59–2.61 Å. In the third Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.57–2.69 Å. In the fourth Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.58–2.68 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the second Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–85°. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Na1+ and two Ge3+ atoms. In the fourth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 1–90°. In the fifth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–87°. In the sixth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–77°. In the seventh Te2- site, Te2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of edge and corner-sharing TeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 7–92°. In the eighth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 1–89°. In the ninth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 6–82°. In the tenth Te2- site, Te2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing TeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–92°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb8CrTe13Cl by Materials Project

Tb8CrTe13Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Tb–Te bond distances ranging from 3.14–3.22 Å. The Tb–Cl bond length is 2.97 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.47 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.16–3.40 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Tb–Te bond distances ranging from 3.16–3.30 Å. The Tb–Cl bond length is 3.17 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Cl1- atoms. There are a spread of Tb–Te bond distances ranging from 3.21–3.28 Å. Both Tb–Cl bond lengths are 2.82 Å. In the sixth Tb3+ site, Tb3+ is bonded to seven Te2- atoms to form distorted TbTe7 pentagonal bipyramids that share corners with two equivalent CrTe6 octahedra and edges with two equivalent TbTe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Tb–Te bond distances ranging from 3.08–3.17 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.53 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.15–3.59 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with two equivalent TbTe7 pentagonal bipyramids and edges with two equivalent CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.70–2.76 Å. There are thirteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cr3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.52 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.54 Å. In the fourth Te2- site, Te2- is bonded to five Tb3+ atoms to form distorted TeTb5 trigonal bipyramids that share corners with two equivalent TeTb4Cr trigonal bipyramids and edges with five TeTb5 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded to four Tb3+ and one Cr3+ atom to form a mixture of distorted corner and edge-sharing TeTb4Cr trigonal bipyramids. In the sixth Te2- site, Te2- is bonded to three Tb3+ and two equivalent Cr3+ atoms to form distorted TeTb3Cr2 trigonal bipyramids that share corners with two equivalent TeTb3Cr2 trigonal bipyramids and edges with four TeTb5 trigonal bipyramids. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Cr3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.52 Å. Cl1- is bonded in a 4-coordinate geometry to four Tb3+ and six Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd2Te3 by Materials Project

K2Cd2Te3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six 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 3.45–3.91 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of K–Te bond distances ranging from 3.47–3.89 Å. In the third 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 3.53–4.27 Å. In the fourth 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 3.44–3.97 Å. In the fifth 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 3.67–4.05 Å. In the sixth 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 3.51–4.01 Å. There are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are one shorter (2.89 Å) and three longer (2.90 Å) Cd–Te bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.83–3.10 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.85–2.95 Å. In the fourth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.81–3.02 Å. In the fifth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.87–2.92 Å. In the sixth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.81–3.06 Å. There are nine inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to five K1+ and three Cd2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two Cd2+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+ and three Cd2+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+ and two Cd2+ atoms. In the fifth Te2- site, Te2- is bonded to four K1+ and two Cd2+ atoms to form distorted TeK4Cd2 pentagonal pyramids that share a cornercorner with one TeK4Cd3 pentagonal bipyramid, an edgeedge with one TeK4Cd3 pentagonal bipyramid, and an edgeedge with one TeK4Cd2 pentagonal pyramid. In the sixth Te2- site, Te2- is bonded to four K1+ and three Cd2+ atoms to form a mixture of distorted face and edge-sharing TeK4Cd3 pentagonal bipyramids. In the seventh Te2- site, Te2- is bonded to four K1+ and three Cd2+ atoms to form distorted TeK4Cd3 pentagonal bipyramids that share a cornercorner with one TeK4Cd2 pentagonal pyramid, an edgeedge with one TeK4Cd3 pentagonal bipyramid, an edgeedge with one TeK4Cd2 pentagonal pyramid, and faces with two equivalent TeK4Cd3 pentagonal bipyramids. In the eighth Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+ and three Cd2+ atoms. In the ninth Te2- site, Te2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co7Te4(BrO2)6 by Materials Project

Co7(TeO3)4Br6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.66 Å. In the second Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted CoBr2O4 octahedra that share a cornercorner with one CoBr4O2 octahedra and an edgeedge with one CoBr2O4 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.80 Å) Co–Br bond lengths. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.66 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted edge-sharing CoBr2O4 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.82 Å) Co–Br bond lengths. In the fifth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted CoBr2O4 octahedra that share a cornercorner with one CoBr4O2 octahedra and an edgeedge with one CoBr2O4 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. There are one shorter (2.56 Å) and one longer (2.81 Å) Co–Br bond lengths. In the sixth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.03 Å) Co–Br bond lengths. In the seventh Co2+ site, Co2+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing CoBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. Both Co–O bond lengths are 1.96 Å. There are a spread of Co–Br bond distances ranging from 2.70–2.77 Å. In the eighth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.65 Å. In the ninth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.57 Å) and one longer (3.08 Å) Co–Br bond lengths. In the tenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.03 Å) Co–Br bond lengths. In the eleventh Co2+ site, Co2+ is bonded in a distorted linear geometry to two O2- and four Br1- atoms. Both Co–O bond lengths are 1.96 Å. There are a spread of Co–Br bond distances ranging from 2.70–2.80 Å. In the twelfth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.06–2.11 Å. The Co–Br bond length is 2.67 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- and two Br1- atoms to form distorted edge-sharing CoBr2O4 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. There are one shorter (2.57 Å) and one longer (2.82 Å) Co–Br bond lengths. In the fourteenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. There are one shorter (2.58 Å) and one longer (3.06 Å) Co–Br bond lengths. There are eight inequivalent Te4+ sites. In the first 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 1.90–2.00 Å. The Te–Br bond length is 3.47 Å. 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 1.88–1.92 Å. The Te–Br bond length is 3.47 Å. 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 1.90–2.00 Å. In the fourth 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 1.90–2.00 Å. The Te–Br bond length is 3.48 Å. In the fifth 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 1.88–1.92 Å. The Te–Br bond length is 3.46 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Co2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ and two Te4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ and two Te4+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Co2+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 1-coordinate geometry to two Co2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgTe2 by Materials Project

AgInTe2 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.80–2.90 Å. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.80–2.89 Å. In the third Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.82–2.90 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.84–2.88 Å. In the fifth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.82–2.89 Å. In the sixth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine AgTe4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.84 Å) Ag–Te bond lengths. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent AgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.75–2.99 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.89–2.94 Å. In the third In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.86–2.96 Å. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.87–2.96 Å. In the fifth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent AgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.93–2.97 Å. In the sixth In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.89–2.95 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the second Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the third Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the fourth Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the fifth Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the sixth Te2- site, Te2- is bonded to one Ag1+ and three equivalent In3+ atoms to form corner-sharing TeIn3Ag tetrahedra. In the seventh Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the eighth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the ninth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the tenth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the eleventh Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the twelfth Te2- site, Te2- is bonded to three equivalent Ag1+ and one In3+ atom to form corner-sharing TeInAg3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2HgTe4 by Materials Project

HgGa2Te4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.84–2.92 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.76–3.04 Å. In the third Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.85–2.90 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.76–2.98 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with four GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.66–2.71 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with four GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.57–2.86 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with five GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.68–2.76 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with four GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.69–2.73 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with five GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.74 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with four GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.57–2.80 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with five GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four HgTe4 tetrahedra and corners with five GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.68–2.77 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a tetrahedral geometry to one Hg2+ and three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Hg2+ and two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted water-like geometry to one Hg2+ and one Ga3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted water-like geometry to one Hg2+ and one Ga3+ atom. In the twelfth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a tetrahedral geometry to one Hg2+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm8CrTe13Cl by Materials Project

Sm8CrTe13Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.47 Å. In the third Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with two equivalent CrTe6 octahedra and edges with two equivalent SmTe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sm–Te bond distances ranging from 3.13–3.23 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Sm–Te bond distances ranging from 3.19–3.37 Å. The Sm–Cl bond length is 3.25 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Cl1- atoms. There are a spread of Sm–Te bond distances ranging from 3.23–3.38 Å. Both Sm–Cl bond lengths are 2.82 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.16–3.58 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Sm–Te bond distances ranging from 3.15–3.24 Å. The Sm–Cl bond length is 3.05 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.64 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with two equivalent SmTe7 pentagonal bipyramids and edges with two equivalent CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.73–2.76 Å. There are thirteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Cr3+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to five Sm3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.56 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the fifth Te2- site, Te2- is bonded to three Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing TeSm3Cr2 trigonal bipyramids. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.56 Å. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cr3+ atom. In the twelfth Te2- site, Te2- is bonded in a 7-coordinate geometry to five Sm3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.57 Å. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cr3+ atom. Cl1- is bonded in a 4-coordinate geometry to four Sm3+ and six Te2- atoms.

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