Materials Data on BaErAgS3 by Materials Project

Abstract

BaErAgS3 crystallizes in the monoclinic C2/m 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 ErS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, a cornercorner with one AgS5 trigonal bipyramid, edges with four equivalent ErS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, edges with four equivalent AgS5 trigonal bipyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Ba–S bond distances ranging from 3.08–3.28 Å. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with four equivalent BaS7 pentagonal bipyramids, a cornercorner with one AgS5 trigonal bipyramid, edges with four equivalent ErS6 octahedra, edges with four equivalent BaS7 pentagonal bipyramids, and edges with four equivalent AgS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–S bond distances ranging from 2.74–2.80 Å. Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share a cornercorner with one ErS6 octahedra, a cornercorner with one BaS7 pentagonal bipyramid, corners with five equivalent AgS5 trigonal bipyramids, edges with four equivalent ErS6 octahedra, edges with four equivalent BaS7 pentagonal bipyramids, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ag–S bond distances ranging from 2.58–3.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Er3+, and one Ag1+ atom to form distorted SBa2Er3Ag octahedra that share corners with eight SBa4Ag2 octahedra, edges with ten SEr2Ag4 octahedra, and a faceface with one SBa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second S2- site, S2- is bonded to three equivalent Ba2+, two equivalent Er3+, and one Ag1+ atom to form distorted SBa3Er2Ag octahedra that share corners with nine SBa4Ag2 octahedra, edges with ten SEr2Ag4 octahedra, and a faceface with one SBa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Ag1+ atoms to form SBa4Ag2 octahedra that share corners with sixteen SEr2Ag4 octahedra, edges with two equivalent SBa4Ag2 octahedra, and faces with four SBa2Er3Ag octahedra. The corner-sharing octahedra tilt angles range from 41–57°. In the fourth S2- site, S2- is bonded to two equivalent Er3+ and four equivalent Ag1+ atoms to form SEr2Ag4 octahedra that share corners with six SBa4Ag2 octahedra and edges with ten SEr2Ag4 octahedra. The corner-sharing octahedra tilt angles range from 5–51°.