Materials Data on Ca(ScS2)2 by Materials Project
Ca(ScS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.22 Å. 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 octahedra tilt angles range from 48–61°. 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 a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent Ca2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 trigonal bipyramids.