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DOE OSTI2020

Materials Data on TiTeRu by Materials Project

TiRuTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded to four equivalent Ru and six equivalent Te atoms to form a mixture of distorted corner and face-sharing TiTe6Ru4 tetrahedra. All Ti–Ru bond lengths are 2.66 Å. All Ti–Te bond lengths are 3.07 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Te atoms. All Ru–Te bond lengths are 2.66 Å. Te is bonded in a 10-coordinate geometry to six equivalent Ti and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4SbTe7 by Materials Project

La4SbTe7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to seven Te2- atoms to form a mixture of distorted edge, face, and corner-sharing LaTe7 pentagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.31–3.46 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of La–Te bond distances ranging from 3.31–3.42 Å. Sb3+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Sb–Te bond lengths are 3.20 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five La+2.75+ atoms to form a mixture of distorted edge and corner-sharing TeLa5 trigonal bipyramids. In the second Te2- site, Te2- is bonded to five La+2.75+ atoms to form a mixture of distorted edge and corner-sharing TeLa5 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent La+2.75+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.20 Å. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent La+2.75+ and four equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Te(PO7)2 by Materials Project

Tl2Te(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl is bonded to five O atoms to form distorted TlO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Tl–O bond distances ranging from 2.16–2.28 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TlO5 trigonal bipyramids. There are four shorter (1.90 Å) and two longer (2.24 Å) Te–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a distorted water-like geometry to one P and one O atom. In the sixth O site, O is bonded in a distorted linear geometry to one Tl and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Te2Pt by Materials Project

Zr6PtTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Te atoms. Both Zr–Pt bond lengths are 2.72 Å. Both Zr–Te bond lengths are 2.98 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Pt and four equivalent Te atoms. The Zr–Pt bond length is 3.18 Å. All Zr–Te bond lengths are 3.03 Å. Pt is bonded in a 9-coordinate geometry to nine Zr atoms. Te is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2NO7 by Materials Project

NO3(TeO2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four nitric acid molecules and two TeO2 sheets oriented in the (0, 0, 1) direction. In each TeO2 sheet, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.15 Å. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2W2N2O by Materials Project

W2N2Te2O crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. W6+ is bonded in a distorted bent 120 degrees geometry to one N3-, two equivalent Te2-, and one O2- atom. The W–N bond length is 1.72 Å. Both W–Te bond lengths are 2.83 Å. The W–O bond length is 1.95 Å. N3- is bonded in a single-bond geometry to one W6+ and four equivalent Te2- atoms. There are two shorter (3.35 Å) and two longer (3.97 Å) N–Te bond lengths. Te2- is bonded in a 4-coordinate geometry to two equivalent W6+, four equivalent N3-, one Te2-, and one O2- atom. The Te–Te bond length is 2.85 Å. The Te–O bond length is 3.68 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2GeSb2Te5 by Materials Project

Li2GeSb2Te5 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are three shorter (2.78 Å) and three longer (3.54 Å) Li–Te bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are three shorter (2.71 Å) and three longer (3.43 Å) Li–Te bond lengths. 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 4°. There are three shorter (2.88 Å) and three longer (3.22 Å) Ge–Te bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.04 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ 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 1–4°. There are three shorter (3.04 Å) and three longer (3.17 Å) Sb–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb2+ atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the second Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Sb2+ atoms to form TeLi3Sb3 octahedra that share corners with six TeSb6 octahedra and edges with twelve TeLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. In the third Te2- site, Te2- is bonded to six Sb2+ atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fourth Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Ge4+ atoms to form TeLi3Ge3 octahedra that share corners with six TeLi6 octahedra and edges with twelve TeLi3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. In the fifth Te2- site, Te2- is bonded to six Li1+ atoms to form a mixture of distorted edge and corner-sharing TeLi6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Te3H2C(NCl9)2 by Materials Project

CH2Cl2Sb2Te3(NCl8)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and four Sb2Te3(NCl8)2 clusters. In each Sb2Te3(NCl8)2 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The Sb–N bond length is 2.10 Å. There are a spread of Sb–Cl bond distances ranging from 2.37–2.47 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.38–2.46 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. There are a spread of N–Te bond distances ranging from 2.01–2.07 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Sb3+ and two Te4+ atoms. Both N–Te bond lengths are 2.01 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to one N3- and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.34–2.53 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to two N3- and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.35–3.24 Å. In the third Te4+ site, Te4+ is bonded in a 6-coordinate geometry to two N3- and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.35–3.16 Å. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sb3+ and one Te4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one Te4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ and one Te4+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VTeRu by Materials Project

VRuTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded to four equivalent Ru and six equivalent Te atoms to form a mixture of distorted face and corner-sharing VTe6Ru4 tetrahedra. All V–Ru bond lengths are 2.63 Å. All V–Te bond lengths are 3.04 Å. Ru is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Te atoms. All Ru–Te bond lengths are 2.63 Å. Te is bonded in a 10-coordinate geometry to six equivalent V and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Te(PO7)2 by Materials Project

Na3Te(PO7)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. Te is bonded to six O atoms to form distorted TeO6 octahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Na and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Te(MoO7)6 by Materials Project

(CoO6)3Te(MoO4)6 is T-50 Boron-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen cobalt;hexahydrate molecules and six Te(MoO4)6 clusters. In each Te(MoO4)6 cluster, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 1.95 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiTeIr by Materials Project

IrBiTe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir is bonded to three equivalent Bi and three equivalent Te atoms to form IrBi3Te3 octahedra that share corners with twelve equivalent IrBi3Te3 octahedra, corners with three equivalent BiTeIr3 trigonal pyramids, and corners with three equivalent TeBiIr3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Ir–Bi bond lengths are 2.77 Å. All Ir–Te bond lengths are 2.70 Å. Bi is bonded to three equivalent Ir and one Te atom to form distorted BiTeIr3 trigonal pyramids that share corners with three equivalent IrBi3Te3 octahedra, corners with six equivalent BiTeIr3 trigonal pyramids, and corners with nine equivalent TeBiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Te bond length is 2.95 Å. Te is bonded to three equivalent Ir and one Bi atom to form distorted TeBiIr3 trigonal pyramids that share corners with three equivalent IrBi3Te3 octahedra, corners with six equivalent TeBiIr3 trigonal pyramids, and corners with nine equivalent BiTeIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Te2Ir by Materials Project

Sc6IrTe2 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 Ir and two equivalent Te atoms. Both Sc–Ir bond lengths are 2.69 Å. Both Sc–Te bond lengths are 3.02 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Ir and four equivalent Te atoms. The Sc–Ir bond length is 3.01 Å. All Sc–Te bond lengths are 3.09 Å. Ir 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 Mg5Te by Materials Project

Mg5Te crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Te atoms to form distorted MgMg10Te2 cuboctahedra that share corners with eighteen equivalent MgMg10Te2 cuboctahedra, edges with four equivalent TeMg12 cuboctahedra, edges with six equivalent MgMg10Te2 cuboctahedra, faces with four equivalent TeMg12 cuboctahedra, and faces with eight equivalent MgMg10Te2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.27 Å. Both Mg–Te bond lengths are 3.23 Å. In the second Mg site, Mg is bonded in a distorted trigonal planar geometry to six equivalent Mg and three equivalent Te atoms. All Mg–Te bond lengths are 3.22 Å. Te is bonded to twelve Mg atoms to form TeMg12 cuboctahedra that share corners with six equivalent TeMg12 cuboctahedra, edges with six equivalent TeMg12 cuboctahedra, edges with twelve equivalent MgMg10Te2 cuboctahedra, and faces with twelve equivalent MgMg10Te2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6RuBr8 by Materials Project

RuTeTe5Br8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ruthenium molecules, four tellurium molecules, and four Te5Br8 clusters. In each Te5Br8 cluster, there are five inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.16 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.04 Å. In the third Te1+ site, Te1+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–3.05 Å. In the fourth Te1+ site, Te1+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.56–3.34 Å. In the fifth Te1+ site, Te1+ is bonded in a T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.59–2.78 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Te1+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Te1+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te1+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te1+ atom. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te1+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa2TeO6 by Materials Project

LiCa2TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.84 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Li, three equivalent Ca, and one Te atom. In the second O site, O is bonded to one Li, two equivalent Ca, and one Te atom to form distorted corner-sharing OLiCa2Te tetrahedra. In the third O site, O is bonded in a 5-coordinate geometry to one Li, three equivalent Ca, and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2TeMo6(H6O7)6 by Materials Project

Ce2Mo6Te(H14O19)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one Ce2Mo6Te(H14O19)2 framework. In the Ce2Mo6Te(H14O19)2 framework, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.42–2.73 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the second O site, O is bonded in a 4-coordinate geometry to two Mo, one H, and one Te atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Mo and one H atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the seventh O site, O is bonded to two Mo, one H, and one Te atom to form distorted corner-sharing OTeMo2H trigonal pyramids. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Mo and one H atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the eighteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the nineteenth O site, O is bonded in a water-like geometry to two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Holistic Stabilization of the Anode in Lithium‐Sulfur Batteries Through a Ternary Alloy Fusion

The anode in lithium–sulfur batteries (LSBs) is plagued by not only inhomogeneous lithium (Li) deposition, but also by parasitic side-reactions. Often, a thick anode (∼400 µm) is used to compensate for these drawbacks, lowering gravimetric and volumetric energy densities. In this work, we demonstrate a ternary alloy anode fabricated via scalable thermal fusion of Li with aluminum (Al) and tellurium (Te) to cohesively address these issues. The Al–Li skeleton serves to homogenize Li deposition as well as reinforce the anode, allowing it to be rolled down to low thicknesses. Te incorporation suppresses the reaction of Li with polysulfides (Li 2 Sn) to form lithium sulfide (Li 2 S) and electrolyte degradation. It can also facilitate the formation of polytellurosulfides (Li 2 Te x Sy), which are far more conducive to Li + -ion diffusion. Even under a lean electrolyte/sulfur (E/S) ratio of 8 µL mg −1 and a low negative/positive (N/P) ratio of 3, capacities over 900 mA h g −1 at a C/5 rate are obtained in cells with Li–Te–Al anodes with a capacity retention of 80% after 70 cycles. In comparison, the baseline lithium-metal anode retains only 35% after 50 cycles. Furthermore, the Li–Te–Al anodes confer a 24% boost to gravimetric energy density at the pouch cell level.

25 ENERGY STORAGE↗