Materials Data on Sc10Mn17S32 by Materials Project

Abstract

Sc10Mn17S32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent MnS6 octahedra, a cornercorner with one MnS4 tetrahedra, corners with two equivalent MnS4 trigonal pyramids, edges with three MnS6 octahedra, and edges with four ScS6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Sc–S bond distances ranging from 2.54–2.65 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent ScS6 octahedra, a cornercorner with one MnS4 tetrahedra, corners with two equivalent MnS4 trigonal pyramids, edges with three ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Sc–S bond distances ranging from 2.47–2.76 Å. In the third Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent MnS4 tetrahedra, edges with two MnS6 octahedra, and edges with four ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.49–2.62 Å. In the fourth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, an edgeedge with one ScS6 octahedra, edges with seven MnS6 octahedra, and a faceface with one MnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.52–2.73 Å. In the fifth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, edges with eight MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.53–2.73 Å. In the sixth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, corners with two equivalent MnS4 tetrahedra, a cornercorner with one MnS4 trigonal pyramid, and edges with eight MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.55–2.65 Å. In the seventh Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, corners with three MnS4 tetrahedra, and edges with eight MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.56–2.64 Å. In the eighth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, an edgeedge with one ScS6 octahedra, edges with seven MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Sc–S bond distances ranging from 2.50–2.74 Å. In the ninth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with three MnS4 tetrahedra, edges with three MnS6 octahedra, and edges with four ScS6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Sc–S bond distances ranging from 2.53–2.66 Å. In the tenth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with three MnS4 tetrahedra, edges with three ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Sc–S bond distances ranging from 2.52–2.72 Å. There are seventeen inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.40–2.95 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one MnS4 tetrahedra, corners with two equivalent MnS4 trigonal pyramids, edges with two MnS6 octahedra, and edges with six ScS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.35–2.71 Å. In the third Mn2+ site, Mn2+ is bonded to six S2- atoms to form distorted MnS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with three equivalent MnS6 octahedra, edges with four ScS6 octahedra, edges with four MnS6 octahedra, and a faceface with one MnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mn–S bond distances ranging from 2.45–2.95 Å. In the fourth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six MnS6 octahedra, corners with two equivalent MnS4 tetrahedra, a cornercorner with one MnS4 trigonal pyramid, edges with four ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–S bond distances ranging from 2.49–2.65 Å. In the fifth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS4 trigonal pyramids, edges with five ScS6 octahedra, and edges with five MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.40–2.70 Å. In the sixth Mn2+ site, Mn2+ is bonded to six S2- atoms to form distorted MnS6 octahedra that share corners with six MnS6 octahedra, edges with four ScS6 octahedra, edges with four MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Mn–S bond distances ranging from 2.46–3.02 Å. In the seventh Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS4 tetrahedra, a cornercorner with one MnS4 trigonal pyramid, edges with four ScS6 octahedra, and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.41–2.71 Å. In the eighth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six MnS6 octahedra, corners with three MnS4 tetrahedra, edges with four ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Mn–S bond distances ranging from 2.49–2.65 Å. In the ninth Mn2+ site, Mn2+ is bonded to four S2- atoms to form distorted MnS4 trigonal pyramids that share corners with five ScS6 octahedra, corners with seven MnS6 octahedra, a faceface with one ScS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–77°. There are a spread of Mn–S bond distances ranging from 2.31–2.46 Å. In the tenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS4 tetrahedra, edges with four ScS6 octahedra, and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.40–2.70 Å. In the eleventh Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three MnS4 tetrahedra, edges with four ScS6 octahedra, and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.40–2.70 Å. In the twelfth Mn2+ site, Mn2+ is bonded to four S2- atoms to form distorted MnS4 tetrahedra that share corners with three ScS6 octahedra, corners with nine MnS6 octahedra, a faceface with one ScS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Mn–S bond distances ranging from 2.31–2.45 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS4 tetrahedra, edges with five ScS6 octahedra, and edges with five MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.41–2.71 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three MnS4 tetrahedra, edges with two MnS6 octahedra, and edges with six ScS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.49–2.76 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form distorted MnS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with three equivalent MnS6 octahedra, edges with four ScS6 octahedra, edges with four MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–S bond distances ranging from 2.43–3.00 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to four S2- atoms to form distorted MnS4 tetrahedra that share corners with four ScS6 octahedra, corners with eight MnS6 octahedra, a faceface with one ScS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Mn–S bond distances ranging from 2.31–2.45 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three MnS6 octahedra and corners with nine ScS6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Mn–S bond distances ranging from 2.32–2.42 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Sc3+ and one Mn2+ atom. In the second S2- site, S2- is bonded to three Sc3+ and two Mn2+ atoms to form SSc3Mn2 square pyramids that share corners with two equivalent SSc2Mn4 octahedra, corners with four SSc2Mn3 trigonal bipyramids, edges with two equivalent SSc3Mn3 octahedra, an edgeedge with one SSc2Mn3 square pyramid, and an edgeedge with one SSc2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–15°. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sc3+ and two Mn2+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form distorted SSc2Mn3 trigonal bipyramids that share a cornercorner with one SSc3Mn2 square pyramid, edges with three SSc3Mn3 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form SSc2Mn3 square pyramids that share corners with five SSc3Mn3 octahedra, a cornercorner with one SSc2Mn3 trigonal bipyramid, edges with two equivalent SSc2Mn4 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–16°. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Sc3+ and four Mn2+ atoms. In the eighth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form SSc2Mn3 square pyramids that share corners with five SSc2Mn4 octahedra, a cornercorner with one SSc2Mn3 trigonal bipyramid, edges with two equivalent SSc2Mn4 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–15°. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Mn2+ atoms. In the tenth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form distorted SSc2Mn3 trigonal bipyramids that share corners with three equivalent SSc3Mn2 square pyramids, a cornercorner with one SSc2Mn2 tetrahedra, an edgeedge with one SSc3Mn3 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to three Sc3+ and three Mn2+ atoms to form distorted SSc3Mn3 octahedra that share corners with three equivalent SSc2Mn3 square pyram