Materials Data on YCr3O9 by Materials Project
YCr3O9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing YO12 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.61 Å) Y–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–2.13 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.84 Å) and two longer (1.98 Å) Cr–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ and two equivalent Cr5+ atoms to form a mixture of distorted edge and corner-sharing OY4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a linear geometry to two Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two equivalent Cr5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Cr5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Cr5+ atoms.
- 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:
- 1318458
- Report Number(s):
- mvc-12147
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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