Materials Data on Ca(ErS2)2 by Materials Project
Ca(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with five ErS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–67°. There are a spread of Ca–S bond distances ranging from 2.88–3.06 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six ErS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–S bond distances ranging from 2.69–2.81 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four ErS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–S bond distances ranging from 2.70–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing SCa2Er3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form SCa2Er3 square pyramids that share corners with two equivalent SCa3Er2 square pyramids, corners with two equivalent SCa2Er3 trigonal bipyramids, edges with five SCa2Er3 square pyramids, and edges with three equivalent SCa2Er3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Er3+ atoms to form a mixture of corner and edge-sharing SCa3Er2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1705809
- Report Number(s):
- mp-1194059
- Country of Publication:
- United States
- Language:
- English
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