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DOE OSTI2020

Materials Data on Al4InAgTe8 by Materials Project

AgInAl4Te8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with eight AlTe4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.82 Å) Ag–Te bond lengths. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with eight AlTe4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.88 Å) In–Te bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four equivalent AlTe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.71 Å) Al–Te bond lengths. In the second Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four equivalent AlTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.73 Å) Al–Te bond lengths. In the third Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.61–2.71 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeNO4 by Materials Project

NTeO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NTeO4 ribbon oriented in the (1, 0, 0) direction. N is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.91 Å) N–O bond length. Te is bonded to five O atoms to form distorted edge-sharing TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.89–2.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one N and one Te atom. In the second O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fourth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InCuTe4 by Materials Project

Mn2CuInTe4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with four equivalent MnTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with four equivalent InTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.92 Å) and four longer (2.93 Å) Mn–Te bond lengths. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent InTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.93 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent InTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.93 Å) and two longer (3.10 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Mn2+, two equivalent Cu1+, and two equivalent In3+ atoms to form a mixture of corner and edge-sharing TeMn2In2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Mn2+, one Cu1+, and one In3+ atom to form TeMn4InCu octahedra that share corners with six equivalent TeMn4InCu octahedra and edges with twelve TeMn2In2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third Te2- site, Te2- is bonded to two equivalent Mn2+, two equivalent Cu1+, and two equivalent In3+ atoms to form TeMn2In2Cu2 octahedra that share corners with six TeMn2In2Cu2 octahedra and edges with twelve TeMn4InCu octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Cu bond lengths are 2.93 Å. Both Te–In bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4GeTe4Se by Materials Project

Sn4GeTe4Se is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form distorted SnTe3Se3 octahedra that share corners with three equivalent SnTe6 octahedra, corners with three equivalent GeTe3Se3 octahedra, edges with three equivalent GeTe3Se3 octahedra, and edges with nine SnTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Sn–Te bond lengths are 3.34 Å. All Sn–Se bond lengths are 2.93 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (3.07 Å) and three longer (3.32 Å) Sn–Te bond lengths. In the third Sn2+ site, Sn2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (3.07 Å) and three longer (3.31 Å) Sn–Te bond lengths. In the fourth Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent SnTe6 octahedra, corners with three equivalent GeTe3Se3 octahedra, edges with three equivalent GeTe3Se3 octahedra, and edges with nine SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are three shorter (3.08 Å) and three longer (3.33 Å) Sn–Te bond lengths. Ge2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form GeTe3Se3 octahedra that share corners with six SnTe3Se3 octahedra, edges with six SnTe3Se3 octahedra, and edges with six equivalent GeTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. All Ge–Te bond lengths are 2.95 Å. All Ge–Se bond lengths are 3.09 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Sn2+ atoms to form TeSn6 octahedra that share corners with three equivalent TeSn6 octahedra, corners with three equivalent SeSn3Ge3 octahedra, edges with three equivalent SeSn3Ge3 octahedra, and edges with nine TeSn6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the second Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of edge and corner-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of edge and corner-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Ge2+ atoms to form TeSn3Ge3 octahedra that share corners with three equivalent TeSn6 octahedra, corners with three equivalent SeSn3Ge3 octahedra, edges with three equivalent SeSn3Ge3 octahedra, and edges with nine TeSn6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. Se2- is bonded to three equivalent Sn2+ and three equivalent Ge2+ atoms to form SeSn3Ge3 octahedra that share corners with six TeSn3Ge3 octahedra, edges with six TeSn3Ge3 octahedra, and edges with six equivalent SeSn3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 4–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2TeSe by Materials Project

Ce2TeSe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Te and two equivalent Se atoms to form a mixture of edge and corner-sharing CeTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Te bond lengths are 3.07 Å. Both Ce–Se bond lengths are 3.07 Å. In the second Ce site, Ce is bonded to two equivalent Te and four equivalent Se atoms to form CeTe2Se4 octahedra that share corners with six equivalent CeTe2Se4 octahedra and edges with twelve CeTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Te bond lengths are 3.07 Å. All Ce–Se bond lengths are 3.07 Å. Te is bonded to six Ce atoms to form TeCe6 octahedra that share corners with six equivalent TeCe6 octahedra, edges with four equivalent TeCe6 octahedra, and edges with eight equivalent SeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six Ce atoms to form SeCe6 octahedra that share corners with six equivalent SeCe6 octahedra, edges with four equivalent SeCe6 octahedra, and edges with eight equivalent TeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3(SbTe3)2 by Materials Project

Ge3Sb2Te6 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge3Sb2Te6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are three shorter (2.84 Å) and three longer (3.29 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.84 Å) and three longer (3.40 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.84 Å) and three longer (3.29 Å) Ge–Te bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.01 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb site, Sb is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.02 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Sb atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb atoms to form TeGe3Sb3 octahedra that share corners with three equivalent TeSb6 octahedra and edges with nine TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Te2- site, Te2- is bonded to six Ge4+ atoms to form distorted TeGe6 octahedra that share corners with three equivalent TeGe3Sb3 octahedra and edges with nine TeGe6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the fifth Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc2Te5 by Materials Project

Tc2Te5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Tc2Te5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Tc5+ sites. In the first Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.70–2.77 Å. In the second Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.69–2.72 Å. In the third Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.68–2.75 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Tc5+ atoms. In the second Te2- site, Te2- is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.02 Å) and two longer (3.06 Å) Te–Te bond lengths. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ and one Te2- atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Tc5+ atoms. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ atom. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tc5+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tc5+ atoms. In the eighth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeTe3ClO7 by Materials Project

FeTe3O7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.04 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.13 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.45 Å. The Te–Cl bond length is 3.10 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.96 Å. There are a spread of Te–Cl bond distances ranging from 3.08–3.33 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.25 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ and one Cl1- atom. The O–Cl bond length is 3.28 Å. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. Cl1- is bonded in a 3-coordinate geometry to four Te4+ and two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5Te4S by Materials Project

Cd5Te4S is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one S2- atom to form corner-sharing CdTe3S tetrahedra. All Cd–Te bond lengths are 2.85 Å. The Cd–S bond length is 2.57 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent S2- atoms to form corner-sharing CdTeS3 tetrahedra. The Cd–Te bond length is 2.87 Å. All Cd–S bond lengths are 2.73 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.84 Å) and one longer (2.86 Å) Cd–Te bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.84 Å) and one longer (2.86 Å) Cd–Te bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. All Cd–Te bond lengths are 2.85 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SCd4 tetrahedra and corners with nine TeCd4 tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the third Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the fourth Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SCd4 tetrahedra and corners with nine TeCd4 tetrahedra. S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with six TeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CuTe2O29 by Materials Project

Na4CuTe2O25(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na4CuTe2O25 framework. In the Na4CuTe2O25 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.88 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. Te is bonded in a distorted water-like geometry to three O atoms. There are a spread of Te–O bond distances ranging from 1.83–2.51 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent O atoms. Both O–O bond lengths are 1.83 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Cu, and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Na and one O atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three equivalent Na and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6CoTe2 by Materials Project

Er6CoTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Co and four equivalent Te atoms. The Er–Co bond length is 3.28 Å. All Er–Te bond lengths are 3.20 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Er–Co bond lengths are 2.77 Å. Both Er–Te bond lengths are 3.24 Å. Co is bonded in a 9-coordinate geometry to nine Er atoms. Te is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGe3SbTe5 by Materials Project

LiGe3SbTe5 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.97 Å) and three longer (3.09 Å) Li–Te bond lengths. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are three shorter (2.91 Å) and three longer (3.09 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are three shorter (2.91 Å) and three longer (3.17 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent LiTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent LiTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are three shorter (2.91 Å) and three longer (3.21 Å) Ge–Te bond lengths. Sb3- is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent LiTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent LiTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Te bond lengths are 3.09 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb3- atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Te2- site, Te2- is bonded to six Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the third Te2- site, Te2- is bonded to six Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. In the fourth Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Ge4+ atoms to form a mixture of edge and corner-sharing TeLi3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the fifth Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Sb3- atoms to form a mixture of distorted edge and corner-sharing TeLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Te by Materials Project

Tb3Te is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Te atoms to form distorted TbTb8Te4 cuboctahedra that share corners with twelve equivalent TbTb8Te4 cuboctahedra, edges with eight equivalent TbTb8Te4 cuboctahedra, edges with eight equivalent TeTb12 cuboctahedra, faces with four equivalent TeTb12 cuboctahedra, and faces with ten equivalent TbTb8Te4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.52 Å) Tb–Tb bond lengths. All Tb–Te bond lengths are 3.52 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to eight equivalent Tb and four equivalent Te atoms. All Tb–Te bond lengths are 3.30 Å. Te is bonded to twelve Tb atoms to form TeTb12 cuboctahedra that share corners with four equivalent TeTb12 cuboctahedra, edges with eight equivalent TeTb12 cuboctahedra, edges with sixteen equivalent TbTb8Te4 cuboctahedra, faces with four equivalent TeTb12 cuboctahedra, and faces with eight equivalent TbTb8Te4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCeAgTe4 by Materials Project

NaCeAgTe4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.29 Å) and four longer (3.63 Å) Na–Te bond lengths. Ce4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are eight shorter (3.29 Å) and one longer (3.32 Å) Ce–Te bond lengths. Ag3+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing AgTe4 tetrahedra. All Ag–Te bond lengths are 2.90 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ce4+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.15 Å. In the second Te2- site, Te2- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing TeCe5 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Te4Br by Materials Project

La3Te4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Te2- and one Br1- atom. There are a spread of La–Te bond distances ranging from 3.32–3.41 Å. The La–Br bond length is 3.14 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Te2- and one Br1- atom. There are a spread of La–Te bond distances ranging from 3.31–3.37 Å. The La–Br bond length is 3.16 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Br1- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.40 Å. Both La–Br bond lengths are 3.08 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Br1- atoms. Both Te–Br bond lengths are 3.65 Å. In the second Te2- site, Te2- is bonded to five La3+ atoms to form distorted edge-sharing TeLa5 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Br1- atoms. Both Te–Br bond lengths are 3.66 Å. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five La3+ atoms. Br1- is bonded in a 4-coordinate geometry to four La3+ and four Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSbTe2 by Materials Project

SbBiSbTe3Bi2SbTe3 is MAX Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one antimony molecule; one Bi2SbTe3 sheet oriented in the (0, 0, 1) direction; and one BiSbTe3 sheet oriented in the (0, 0, 1) direction. In the Bi2SbTe3 sheet, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent BiTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.07 Å) and three longer (3.33 Å) Bi–Te bond lengths. In the second Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.75 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SbTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.04 Å) and three longer (3.22 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi1+ and three equivalent Sb3+ atoms to form distorted edge-sharing TeBi3Sb3 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi1+ and three equivalent Sb3+ atoms. In the BiSbTe3 sheet, Bi1+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent BiTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.08 Å) and three longer (3.30 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SbTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.04 Å) and three longer (3.25 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi1+ and three equivalent Sb3+ atoms to form distorted edge-sharing TeBi3Sb3 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi1+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6MnTe2 by Materials Project

Sc6MnTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Te atoms. Both Sc–Mn bond lengths are 2.65 Å. Both Sc–Te bond lengths are 3.03 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Mn and four equivalent Te atoms. The Sc–Mn bond length is 2.94 Å. All Sc–Te bond lengths are 3.09 Å. Mn is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Te by Materials Project

Fe3Te is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Te atoms. All Fe–Fe bond lengths are 2.61 Å. All Fe–Te bond lengths are 2.61 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six equivalent Te atoms. All Fe–Te bond lengths are 3.01 Å. Te is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.

36 MATERIALS SCIENCE↗