Materials Data on YScS3 by Materials Project
YScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–2.91 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are two shorter (2.54 Å) and four longer (2.58 Å) Sc–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SY2Sc2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Sc3+ atoms.