Materials Data on Zr3O by Materials Project
Zr3O is Upper Bainite-like structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.28 Å. In the second Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the third Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. In the second O site, O is bonded to six Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.
- 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:
- 1272060
- Report Number(s):
- mp-561418
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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