Materials Data on SrYb2O4 by Materials Project
SrYb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.76 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Yb–O bond distances ranging from 2.24–2.38 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Yb–O bond distances ranging from 2.26–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Yb3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Yb3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OSr2Yb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ 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:
- 1195380
- Report Number(s):
- mp-20248
- Country of Publication:
- United States
- Language:
- English
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