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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In10Sb9Te by Materials Project

In10Sb9Te is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent In+2.90+ sites. In the first In+2.90+ site, In+2.90+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing InSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.05–3.11 Å. In the second In+2.90+ site, In+2.90+ is bonded to five Sb3- and one Te2- atom to form a mixture of edge and corner-sharing InSb5Te octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.05–3.09 Å. The In–Te bond length is 3.08 Å. In the third In+2.90+ site, In+2.90+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing InSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.07–3.11 Å. In the fourth In+2.90+ site, In+2.90+ is bonded to five Sb3- and one Te2- atom to form a mixture of edge and corner-sharing InSb5Te octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.05–3.09 Å. The In–Te bond length is 3.11 Å. In the fifth In+2.90+ site, In+2.90+ is bonded to five Sb3- and one Te2- atom to form InSb5Te octahedra that share corners with six InSb5Te octahedra and edges with twelve InSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.04–3.09 Å. The In–Te bond length is 3.12 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with six SbIn6 octahedra, an edgeedge with one TeIn6 octahedra, and edges with eleven SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with six SbIn6 octahedra, edges with two equivalent TeIn6 octahedra, and edges with ten SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share a cornercorner with one TeIn6 octahedra, corners with five SbIn6 octahedra, an edgeedge with one TeIn6 octahedra, and edges with eleven SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with two equivalent TeIn6 octahedra, corners with four SbIn6 octahedra, an edgeedge with one TeIn6 octahedra, and edges with eleven SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with six SbIn6 octahedra, edges with two equivalent TeIn6 octahedra, and edges with ten SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Te2- is bonded to six In+2.90+ atoms to form TeIn6 octahedra that share corners with six SbIn6 octahedra and edges with twelve SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SbTe2 by Materials Project

In3Sb1Te2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one In3Sb1Te2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to four equivalent Sb3- and two Te2- atoms to form a mixture of edge and corner-sharing InSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (3.12 Å) and two longer (3.13 Å) In–Sb bond lengths. There are one shorter (3.07 Å) and one longer (3.23 Å) In–Te bond lengths. In the second In+2.33+ site, In+2.33+ is bonded in a distorted single-bond geometry to one Sb3- and four equivalent Te2- atoms. The In–Sb bond length is 2.97 Å. There are a spread of In–Te bond distances ranging from 3.12–3.14 Å. In the third In+2.33+ site, In+2.33+ is bonded in a distorted single-bond geometry to one Sb3- and four equivalent Te2- atoms. The In–Sb bond length is 2.97 Å. There are a spread of In–Te bond distances ranging from 3.12–3.14 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to four equivalent Sb3- and two Te2- atoms to form a mixture of edge and corner-sharing InSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (3.12 Å) and two longer (3.13 Å) In–Sb bond lengths. There are one shorter (3.07 Å) and one longer (3.22 Å) In–Te bond lengths. In the fifth In+2.33+ site, In+2.33+ is bonded to one Sb3- and five Te2- atoms to form a mixture of edge and corner-sharing InSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. The In–Sb bond length is 2.92 Å. There are a spread of In–Te bond distances ranging from 2.98–3.13 Å. In the sixth In+2.33+ site, In+2.33+ is bonded to one Sb3- and five Te2- atoms to form a mixture of edge and corner-sharing InSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. The In–Sb bond length is 2.92 Å. There are a spread of In–Te bond distances ranging from 2.98–3.13 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six In+2.33+ atoms to form SbIn6 octahedra that share a cornercorner with one TeIn6 octahedra, corners with four equivalent SbIn6 octahedra, edges with four equivalent SbIn6 octahedra, edges with four equivalent TeIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the second Sb3- site, Sb3- is bonded to six In+2.33+ atoms to form SbIn6 octahedra that share a cornercorner with one TeIn6 octahedra, corners with four equivalent SbIn6 octahedra, edges with four equivalent SbIn6 octahedra, edges with four equivalent TeIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five In+2.33+ atoms to form TeIn5 square pyramids that share a cornercorner with one TeIn6 octahedra, corners with four equivalent TeIn5 square pyramids, edges with four equivalent SbIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share a cornercorner with one SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, a cornercorner with one TeIn5 square pyramid, edges with four equivalent SbIn6 octahedra, and edges with eight TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third Te2- site, Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share a cornercorner with one SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, a cornercorner with one TeIn5 square pyramid, edges with four equivalent SbIn6 octahedra, and edges with eight TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth Te2- site, Te2- is bonded to five In+2.33+ atoms to form TeIn5 square pyramids that share a cornercorner with one TeIn6 octahedra, corners with four equivalent TeIn5 square pyramids, edges with four equivalent SbIn6 octahedra, and edges with four equivalent TeIn5 square pyramids. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SbTe2 by Materials Project

In3Sb1Te2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to six equivalent Te2- atoms to form InTe6 octahedra that share corners with six equivalent InSb3Te3 octahedra and edges with twelve InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Te bond lengths are 3.15 Å. In the second In+2.33+ site, In+2.33+ is bonded to three equivalent Sb3- and three equivalent Te2- atoms to form a mixture of edge and corner-sharing InSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Sb bond lengths are 3.06 Å. All In–Te bond lengths are 3.15 Å. Sb3- is bonded to six equivalent In+2.33+ atoms to form SbIn6 octahedra that share corners with six equivalent TeIn6 octahedra, edges with six equivalent SbIn6 octahedra, and edges with six equivalent TeIn6 octahedra. The corner-sharing octahedral tilt angles are 2°. Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share corners with three equivalent SbIn6 octahedra, corners with three equivalent TeIn6 octahedra, edges with three equivalent SbIn6 octahedra, and edges with nine equivalent TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4SbTe3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SbTe4 by Materials Project

In3Te4Sb crystallizes in the tetragonal I422 space group. The structure is three-dimensional and consists of two antimony molecules and one In3Te4 framework. In the In3Te4 framework, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All In–Te bond lengths are 3.53 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.89 Å. Te2- is bonded in a 2-coordinate geometry to four In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SbTe2 by Materials Project

In3Sb1Te2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to two equivalent Sb3- and four equivalent Te2- atoms to form a mixture of edge and corner-sharing InSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both In–Sb bond lengths are 3.13 Å. All In–Te bond lengths are 3.16 Å. In the second In+2.33+ site, In+2.33+ is bonded to two equivalent Sb3- and four equivalent Te2- atoms to form a mixture of edge and corner-sharing InSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both In–Sb bond lengths are 3.07 Å. All In–Te bond lengths are 3.13 Å. Sb3- is bonded to six In+2.33+ atoms to form SbIn6 octahedra that share corners with two equivalent SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, edges with two equivalent SbIn6 octahedra, and edges with ten equivalent TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share corners with two equivalent SbIn6 octahedra, corners with four equivalent TeIn6 octahedra, edges with five equivalent SbIn6 octahedra, and edges with seven equivalent TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗