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Materials Data on ScTe by Materials Project

ScTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Sc–Te bond lengths are 2.96 Å. Te2- is bonded to six equivalent Sc2+ atoms to form a mixture of distorted corner and edge-sharing TeSc6 pentagonal pyramids.

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Materials Data on Sc2Te3 by Materials Project

Sc2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.93 Å) and two longer (2.96 Å) Sc–Te bond lengths. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.92 Å) and four longer (2.94 Å) Sc–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Sc2Te3 by Materials Project

Sc2Te3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–Te bond distances ranging from 2.91–2.95 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–Te bond distances ranging from 2.92–2.94 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second Te2- site, Te2- is bonded in a square co-planar geometry to four Sc3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Sc8Te3 by Materials Project

Sc8Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are sixteen inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Te atoms. Both Sc–Te bond lengths are 3.00 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.98 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the fourth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.91 Å) and one longer (2.96 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are a spread of Sc–Te bond distances ranging from 2.95–3.13 Å. In the seventh Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the eighth Sc site, Sc is bonded in a distorted single-bond geometry to one Te atom. The Sc–Te bond length is 3.00 Å. In the ninth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Sc–Te bond lengths. In the tenth Sc site, Sc is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Sc–Te bond lengths. In the eleventh Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Sc–Te bond lengths. In the thirteenth Sc site, Sc is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.01 Å) and one longer (3.07 Å) Sc–Te bond lengths. In the fourteenth Sc site, Sc is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.97–3.15 Å. In the fifteenth Sc site, Sc is bonded in a 1-coordinate geometry to one Te atom. The Sc–Te bond length is 3.12 Å. In the sixteenth Sc site, Sc is bonded in a distorted linear geometry to two Te atoms. There are one shorter (2.95 Å) and one longer (2.98 Å) Sc–Te bond lengths. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the fourth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms. In the sixth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗

Materials Data on Sc2Te3 by Materials Project

Sc2Te3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.92 Å) and two longer (2.94 Å) Sc–Te bond lengths. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sc–Te bond distances ranging from 2.92–2.95 Å. In the third Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Sc–Te bond distances ranging from 2.89–2.94 Å. In the fourth Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sc–Te bond distances ranging from 2.91–2.97 Å. In the fifth Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sc–Te bond distances ranging from 2.92–2.94 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fifth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the sixth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.

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