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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc2S3 by Materials Project

Sc2S3 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 S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sc–S bond distances ranging from 2.56–2.62 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sc–S bond distances ranging from 2.57–2.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2S3 by Materials Project

Sc2S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. In the third Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–S bond distances ranging from 2.56–2.66 Å. In the fourth Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sc–S bond distances ranging from 2.57–2.61 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sc2S3 by Materials Project

Sc2S3 is Corundum-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing ScS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Sc–S bond distances ranging from 2.60–2.78 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sc–S bond distances ranging from 2.49–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids. In the second S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids. In the third S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids.

36 MATERIALS SCIENCE↗