Materials Data on HfZrO4 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1289259· OSTI ID:1289259

HfZrO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1289259
• Report Number(s): mp-754134
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-O-Zr
HfZrO4
crystal structure