Materials Data on Sc29S42 by Materials Project

Abstract

Sc29S42 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-seven inequivalent Sc+2.90+ sites. In the first Sc+2.90+ site, Sc+2.90+ 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 0–4°. There are a spread of Sc–S bond distances ranging from 2.54–2.64 Å. In the second Sc+2.90+ site, Sc+2.90+ 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 1–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.62 Å. In the third Sc+2.90+ site, Sc+2.90+ 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 1–9°. There are a spread of Sc–S bond distances ranging from 2.45–2.68 Å. In the fourth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sc–S bond distances ranging from 2.34–2.80 Å. In the fifth Sc+2.90+ site, Sc+2.90+ 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 2.48–2.81 Å. In the sixth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are five shorter (2.55 Å) and one longer (2.58 Å) Sc–S bond lengths. In the seventh Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are two shorter (2.54 Å) and four longer (2.55 Å) Sc–S bond lengths. In the eighth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are five shorter (2.55 Å) and one longer (2.56 Å) Sc–S bond lengths. In the ninth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are four shorter (2.55 Å) and two longer (2.56 Å) Sc–S bond lengths. In the tenth Sc+2.90+ site, Sc+2.90+ 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 2.48–2.81 Å. In the eleventh Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.54–2.58 Å. In the twelfth Sc+2.90+ site, Sc+2.90+ 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 1–4°. There are a spread of Sc–S bond distances ranging from 2.56–2.62 Å. In the thirteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sc–S bond distances ranging from 2.34–2.80 Å. In the fourteenth Sc+2.90+ site, Sc+2.90+ 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 1–9°. There are a spread of Sc–S bond distances ranging from 2.45–2.68 Å. In the fifteenth Sc+2.90+ site, Sc+2.90+ 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 0–4°. There are a spread of Sc–S bond distances ranging from 2.55–2.65 Å. In the sixteenth Sc+2.90+ site, Sc+2.90+ 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 0–4°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the seventeenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sc–S bond lengths are 2.62 Å. In the eighteenth Sc+2.90+ site, Sc+2.90+ 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 0–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.64 Å. In the nineteenth Sc+2.90+ site, Sc+2.90+ 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 0–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.65 Å. In the twentieth Sc+2.90+ site, Sc+2.90+ 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 0–3°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the twenty-first Sc+2.90+ site, Sc+2.90+ 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 0–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. In the twenty-second Sc+2.90+ site, Sc+2.90+ 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 0–1°. There are a spread of Sc–S bond distances ranging from 2.60–2.63 Å. In the twenty-third Sc+2.90+ site, Sc+2.90+ 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 0–1°. There are a spread of Sc–S bond distances ranging from 2.61–2.63 Å. In the twenty-fourth Sc+2.90+ site, Sc+2.90+ 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 0–1°. There are two shorter (2.61 Å) and four longer (2.62 Å) Sc–S bond lengths. In the twenty-fifth Sc+2.90+ site, Sc+2.90+ 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 0–1°. There are a spread of Sc–S bond distances ranging from 2.60–2.63 Å. In the twenty-sixth Sc+2.90+ site, Sc+2.90+ 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 0–1°. There are four shorter (2.61 Å) and two longer (2.63 Å) Sc–S bond lengths. In the twenty-seventh Sc+2.90+ site, Sc+2.90+ 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 0–3°. There are a spread of Sc–S bond distances ranging from 2.55–2.63 Å. There are thirty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the second S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the fifth S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sc+2.90+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sc+2.90+ atoms. In the sixteenth S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the nineteenth S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the twentieth S2- site, S2- is bonded to five Sc+2.90+ atoms to form SSc5 square pyramids that share corners with two equivalent SSc6 octahedra, a cornercorner with one SSc5 square pyramid, edges with five SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the twenty-second S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with two equivalent SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with five SSc6 octahedra, and edges with five SSc5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the twenty-third S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with two equivalent SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with five SSc6 octahedra, and edges with five SSc5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Sc+2.90+ atoms to form SSc5 square pyramids that share corners with two equivalent SSc6 octahedra, a cornercorner with one SSc5 square pyramid, edges with five SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twenty-sixth S2- site, S2- is bonded to five Sc+2.90+ atoms to form SSc5 square pyramids that share corners with three SSc6 octahedra, edges with five SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the twenty-eighth S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with five SSc6 octahedra, edges with ten SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twenty-ninth S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with three SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with seven SSc6 octahedra, and edges with three equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the thirtieth S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with five SSc6 octahedra, a cornercorner with one SSc5 square pyramid, and edges with twelve SSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirty-first S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with five SSc6 octahedra, a cornercorner with one SSc5 square pyramid, and edges with twelve SSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirty-second S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with three SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with seven SSc6 octahedra, and edges with three equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°.