Materials Data on YScO3 by Materials Project
YScO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.63 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent ScO5 trigonal bipyramids and edges with three equivalent ScO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent ScO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Sc3+ atom to form OY3Sc tetrahedra that share corners with ten OY3Sc tetrahedra, corners with two equivalent OYSc3 trigonal pyramids, edges with three equivalent OY3Sc tetrahedra, and edges with two equivalent OYSc3 trigonal pyramids. In the second O2- site, O2- is bonded to three Y3+ and one Sc3+ atom to form distorted OY3Sc tetrahedra that share corners with ten OY3Sc tetrahedra, corners with four equivalent OYSc3 trigonal pyramids, edges with three equivalent OY3Sc tetrahedra, and an edgeedge with one OYSc3 trigonal pyramid. In the third O2- site, O2- is bonded to one Y3+ and three equivalent Sc3+ atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent OY3Sc tetrahedra, corners with six OYSc3 trigonal pyramids, and edges with three equivalent OY3Sc tetrahedra. In the fourth O2- site, O2- is bonded to one Y3+ and three equivalent Sc3+ atoms to form distorted OYSc3 trigonal pyramids that share corners with six equivalent OY3Sc tetrahedra, corners with six equivalent OYSc3 trigonal pyramids, and edges with three equivalent OY3Sc tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1298604
- Report Number(s):
- mp-769007
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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