Materials Data on BaCdS2 by Materials Project
BaCdS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, corners with four equivalent CdS4 trigonal pyramids, edges with four equivalent BaS7 pentagonal bipyramids, edges with five equivalent CdS4 trigonal pyramids, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.22–3.31 Å. Cd2+ is bonded to four S2- atoms to form CdS4 trigonal pyramids that share corners with four equivalent BaS7 pentagonal bipyramids, corners with four equivalent CdS4 trigonal pyramids, and edges with five equivalent BaS7 pentagonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.53–2.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ba2+ and two equivalent Cd2+ atoms to form distorted SBa3Cd2 square pyramids that share corners with eight equivalent SBa4Cd2 octahedra, edges with four equivalent SBa4Cd2 octahedra, and edges with four equivalent SBa3Cd2 square pyramids. The corner-sharing octahedra tilt angles range from 23–58°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Cd2+ atoms to form SBa4Cd2 octahedra that share corners with four equivalent SBa4Cd2 octahedra, corners with eight equivalent SBa3Cd2 square pyramids, edges with two equivalent SBa4Cd2 octahedra, edges with four equivalent SBa3Cd2 square pyramids, and faces with two equivalent SBa4Cd2 octahedra. The corner-sharing octahedral tilt angles are 58°.