Materials Data on Zr9Re4O3 by Materials Project
Zr9Re4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Re and two equivalent O atoms. Both Zr–Re bond lengths are 2.90 Å. Both Zr–O bond lengths are 2.28 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four Re and two equivalent O atoms. There are two shorter (3.04 Å) and two longer (3.07 Å) Zr–Re bond lengths. Both Zr–O bond lengths are 2.32 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four Re atoms to form distorted ReZr8Re4 cuboctahedra that share corners with four equivalent ReZr8Re4 cuboctahedra, corners with four equivalent OZr6 octahedra, faces with eight ReZr6Re6 cuboctahedra, and faces with four equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.69 Å) and two longer (2.76 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form ReZr6Re6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with eight ReZr6Re6 cuboctahedra. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four equivalent ReZr8Re4 cuboctahedra, corners with six equivalent OZr6 octahedra, edges with two equivalent ReZr6Re6 cuboctahedra, and faces with four equivalent ReZr8Re4 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–45°.
- 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:
- 1733752
- Report Number(s):
- mp-1207437
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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