Materials Data on YZr5O11 by Materials Project
YZr5O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. There are five inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.43 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.56 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.36 Å. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Zr+3.80+ atoms. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with two OYZr3 tetrahedra. In the fourth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with five OYZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the sixth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with seven OZr4 tetrahedra and edges with three OYZr3 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the eighth O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Y3+ and two Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ 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:
- 1289160
- Report Number(s):
- mp-753842
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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