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DOE OSTI2020

Materials Data on In5SnSb3Te by Materials Project

SnIn5Sb3Te crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one 7440-31-5 molecule and one In5Sb3Te framework. In the In5Sb3Te framework, there are five inequivalent In+1.80+ sites. In the first In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) In–Sb bond lengths. In the second In+1.80+ site, In+1.80+ is bonded in a tetrahedral geometry to three Sb3- and one Te2- atom. All In–Sb bond lengths are 2.87 Å. The In–Te bond length is 2.97 Å. In the third In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. There are one shorter (2.88 Å) and one longer (2.89 Å) In–Sb bond lengths. The In–Te bond length is 2.98 Å. In the fourth In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. There are one shorter (2.88 Å) and one longer (2.89 Å) In–Sb bond lengths. The In–Te bond length is 2.98 Å. In the fifth In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. There are one shorter (2.87 Å) and one longer (2.88 Å) In–Sb bond lengths. The In–Te bond length is 3.00 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four In+1.80+ atoms to form SbIn4 tetrahedra that share corners with three equivalent TeIn4 tetrahedra and corners with six SbIn4 tetrahedra. In the second Sb3- site, Sb3- is bonded to four In+1.80+ atoms to form SbIn4 tetrahedra that share corners with three equivalent TeIn4 tetrahedra and corners with six SbIn4 tetrahedra. In the third Sb3- site, Sb3- is bonded to four In+1.80+ atoms to form SbIn4 tetrahedra that share corners with three equivalent TeIn4 tetrahedra and corners with six SbIn4 tetrahedra. Te2- is bonded to four In+1.80+ atoms to form TeIn4 tetrahedra that share corners with nine SbIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Y3Te4(ClO4)3 by Materials Project

Na2Y3Te4(O4Cl)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.77 Å. There are a spread of Na–Cl bond distances ranging from 3.03–3.30 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.49 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 Cl1- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. There are one shorter (3.22 Å) and one longer (3.25 Å) Te–Cl bond lengths. 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 1.90–1.92 Å. There are one shorter (3.18 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 Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Y3+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing ONaY2Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Y3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Y3+, and one Te4+ atom to form distorted corner-sharing ONaY2Te tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2BiSbTe4 by Materials Project

Ag2BiSbTe4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent BiTe6 octahedra, corners with four equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.10 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.08 Å) and four longer (3.10 Å) Ag–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with four equivalent BiTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with eight AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.10 Å) and two longer (3.13 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with four equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight AgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.08 Å) and four longer (3.10 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ag1+, two equivalent Bi3+, and one Sb3+ atom to form a mixture of edge and corner-sharing TeAg3Bi2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to three Ag1+, one Bi3+, and two equivalent Sb3+ atoms to form TeAg3BiSb2 octahedra that share corners with six equivalent TeAg3BiSb2 octahedra and edges with twelve TeAg3Bi2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMo3(NO6)2 by Materials Project

Te(MoO4)3N2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of four ammonia molecules and one Te(MoO4)3 framework. In the Te(MoO4)3 framework, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All Te–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGdTe4 by Materials Project

CsGdTe4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Cs–Te bond lengths are 3.96 Å. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Gd–Te bond lengths are 3.24 Å. Te1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Te1- atom. The Te–Te bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn2GaTe4 by Materials Project

TlIn2GaTe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.58 Å) and four longer (3.71 Å) Tl–Te bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share edges with two equivalent GaTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. In the second In2+ site, In2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.58 Å) and four longer (3.71 Å) In–Te bond lengths. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share edges with two equivalent InTe4 tetrahedra. All Ga–Te bond lengths are 2.69 Å. Te2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, three In2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2Sb2Te5 by Materials Project

Ge2Sb2Te5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two SbTe6 octahedra, corners with three GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ge–Te bond distances ranging from 2.85–3.20 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two SbTe6 octahedra, corners with three GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ge–Te bond distances ranging from 2.82–3.19 Å. There are two inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two GeTe6 octahedra, corners with three SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Sb–Te bond distances ranging from 2.98–3.20 Å. In the second Sb1+ site, Sb1+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two GeTe6 octahedra, corners with three SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–Te bond distances ranging from 2.95–3.19 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Ge4+ and three Sb1+ atoms to form TeGe2Sb3 square pyramids that share corners with six TeGe2Sb3 square pyramids and edges with seven TeGe3Sb2 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to two Ge4+ and two Sb1+ atoms. In the third Te2- site, Te2- is bonded to three Ge4+ and two Sb1+ atoms to form TeGe3Sb2 square pyramids that share corners with six TeGe3Sb2 square pyramids and edges with seven TeGe2Sb3 square pyramids. In the fourth Te2- site, Te2- is bonded to three Ge4+ and two Sb1+ atoms to form a mixture of corner and edge-sharing TeGe3Sb2 square pyramids. In the fifth Te2- site, Te2- is bonded to two Ge4+ and three Sb1+ atoms to form a mixture of corner and edge-sharing TeGe2Sb3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Sb2(TeSe)3 by Materials Project

Bi2Sb2(TeSe)3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Sb2(TeSe)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent SbTe3Se3 octahedra, corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are three shorter (2.90 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent SbTe3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, and edges with six equivalent BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.06 Å. All Bi–Se bond lengths are 3.10 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiTe3Se3 octahedra, edges with three equivalent BiTe3Se3 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.06 Å. In the second Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sb3+ and three equivalent Se2- atoms to form distorted TeSb3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeBi3Sb3 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeBi3Sb3 octahedra, and edges with six equivalent TeSb3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. All Te–Se bond lengths are 3.92 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form SeBi3Sb3 octahedra that share corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent SeBi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing SeBi3Sb3 octahedra. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(SbTe2)3 by Materials Project

Bi(SbTe2)3 is MAX Phase-like structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Bi(SbTe2)3 sheets oriented in the (1, 0, 0) direction. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with two equivalent BiTe6 octahedra, and edges with seven SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–Te bond distances ranging from 3.11–3.26 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Te bond distances ranging from 3.01–3.25 Å. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with two equivalent BiTe6 octahedra, and edges with seven SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Te bond distances ranging from 3.04–3.22 Å. In the third Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, an edgeedge with one BiTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–Te bond distances ranging from 3.03–3.21 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Bi3+ and five Sb3+ atoms to form edge-sharing TeBiSb5 octahedra. In the second Te2- site, Te2- is bonded to two equivalent Bi3+ and four Sb3+ atoms to form edge-sharing TeBi2Sb4 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Bi3+ and one Sb3+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Bi3+ and two equivalent Sb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTe4Os by Materials Project

NbOsTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two NbOsTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.71–2.95 Å. In the second Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.70–2.93 Å. There are two inequivalent Os3+ sites. In the first Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four OsTe6 octahedra. There are a spread of Os–Te bond distances ranging from 2.68–2.77 Å. In the second Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four OsTe6 octahedra. There are a spread of Os–Te bond distances ranging from 2.69–2.78 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Os3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Os3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Os3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Os3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Te3(BrO4)2 by Materials Project

Ba3Te3(O4Br)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. The Ba–Br bond length is 3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. There are one shorter (3.48 Å) and one longer (3.72 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- and three equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.75 Å. There are two shorter (3.42 Å) and one longer (3.46 Å) Ba–Br bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.87 Å) and one longer (2.00 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.86 Å) and one longer (1.99 Å) Te–O bond length. The Te–Br bond length is 3.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa3Te tetrahedra. In the third O2- site, O2- is bonded to three Ba2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Ba2+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(SbTe2)2 by Materials Project

Ge(SbTe2)2 is Calaverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ge(SbTe2)2 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent TeSb3Te3 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent TeSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ge–Te bond lengths are 3.01 Å. Sb2+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.03 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sb2+ and three equivalent Te2- atoms to form TeSb3Te3 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent TeSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 7°. All Te–Te bond lengths are 3.31 Å. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing TeGe3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Bi2Te3Se by Materials Project

Tl2Bi2Te3Se crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to four Te2- and two equivalent Se2- atoms to form TlTe4Se2 octahedra that share corners with two equivalent BiTe4Se2 octahedra, corners with four equivalent TlTe4Se2 octahedra, edges with four equivalent TlTe5Se octahedra, and edges with eight BiTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Tl–Te bond distances ranging from 3.02–3.39 Å. There are one shorter (3.04 Å) and one longer (3.43 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded to five Te2- and one Se2- atom to form TlTe5Se octahedra that share corners with two equivalent BiTe5Se octahedra, corners with four equivalent TlTe5Se octahedra, edges with four equivalent TlTe4Se2 octahedra, and edges with eight BiTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Tl–Te bond distances ranging from 2.99–3.50 Å. The Tl–Se bond length is 3.23 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four Te2- and two equivalent Se2- atoms to form distorted BiTe4Se2 octahedra that share corners with two equivalent TlTe4Se2 octahedra, corners with four equivalent BiTe4Se2 octahedra, edges with four equivalent BiTe5Se octahedra, and edges with eight TlTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–Te bond distances ranging from 3.01–3.47 Å. There are one shorter (3.05 Å) and one longer (3.34 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to five Te2- and one Se2- atom to form BiTe5Se octahedra that share corners with two equivalent TlTe5Se octahedra, corners with four equivalent BiTe5Se octahedra, edges with four equivalent BiTe4Se2 octahedra, and edges with eight TlTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Bi–Te bond distances ranging from 2.96–3.53 Å. The Bi–Se bond length is 3.67 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Tl1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing TeTl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tl1+ and three Bi3+ atoms. In the third Te2- site, Te2- is bonded to three Tl1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing TeTl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. Se2- is bonded in a 6-coordinate geometry to three Tl1+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCu5Te4 by Materials Project

GdCu5Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share corners with twelve CuTe4 tetrahedra, edges with two equivalent GdTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with six CuTe4 tetrahedra. There are four shorter (3.06 Å) and two longer (3.09 Å) Gd–Te bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with twelve CuTe4 tetrahedra, edges with two equivalent CuTe6 octahedra, edges with four equivalent GdTe6 octahedra, and edges with six CuTe4 tetrahedra. There are four shorter (2.94 Å) and two longer (3.00 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one GdTe6 octahedra, corners with five equivalent CuTe6 octahedra, corners with six CuTe4 tetrahedra, an edgeedge with one CuTe6 octahedra, edges with two equivalent GdTe6 octahedra, and edges with three CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Cu–Te bond distances ranging from 2.68–2.75 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one CuTe6 octahedra, corners with five equivalent GdTe6 octahedra, corners with six CuTe4 tetrahedra, an edgeedge with one GdTe6 octahedra, edges with two equivalent CuTe6 octahedra, and edges with three CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–57°. There are a spread of Cu–Te bond distances ranging from 2.59–2.63 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Gd3+ and five Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeGd2Cu5 pentagonal bipyramids. In the second Te2- site, Te2- is bonded to one Gd3+ and six Cu1+ atoms to form distorted TeGdCu6 pentagonal bipyramids that share corners with three equivalent TeGdCu6 pentagonal bipyramids and edges with twelve TeGd2Cu5 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3TeO8 by Materials Project

Fe3TeO8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six equivalent FeO6 octahedra and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is three shorter (1.95 Å) and three longer (1.98 Å) Te–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Te atom. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Te atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Fe atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTeSe by Materials Project

USeTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 5-coordinate geometry to six equivalent Te2- and five equivalent Se2- atoms. There are a spread of U–Te bond distances ranging from 3.34–3.73 Å. There are a spread of U–Se bond distances ranging from 2.98–3.11 Å. Te2- is bonded in a 3-coordinate geometry to six equivalent U4+, two equivalent Te2-, and six equivalent Se2- atoms. Both Te–Te bond lengths are 3.02 Å. There are a spread of Te–Se bond distances ranging from 3.37–3.49 Å. Se2- is bonded to five equivalent U4+ and six equivalent Te2- atoms to form a mixture of distorted face and corner-sharing SeU5Te6 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCr5Te8 by Materials Project

KCr5Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.81–4.05 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.72 Å) and four longer (2.75 Å) Cr–Te bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.71–2.85 Å. In the third Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.70–2.83 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one K1+ and four Cr3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent Cr3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeTe3O8 by Materials Project

FeTe3O8 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Fe2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.02 Å. Te+4.67+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.15 Å) Te–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Te+4.67+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te+4.67+ atoms.

36 MATERIALS SCIENCE↗