Materials Data on NdScS3 by Materials Project
NdScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.38 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Sc–S bond distances ranging from 2.56–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Nd3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SNd2Sc2 trigonal pyramids.