Materials Data on Y3LuCr4O16 by Materials Project
LuY3Cr4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.40 Å) Lu–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.44 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.45 Å. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. In the second Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. In the third Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. All Cr–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom.
- 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:
- 1715947
- Report Number(s):
- mp-1216164
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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