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Title: Materials Data on Li6Hf2O7 by Materials Project

Abstract

Li6Hf2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent HfO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent HfO6 octahedra, corners with six LiO5 square pyramids, edges with three equivalent HfO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Li–O bond distances ranging from 1.96–2.38 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent HfO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalentmore » HfO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with eleven LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Hf–O bond distances ranging from 2.03–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. In the third O2- site, O2- is bonded to five Li1+ and one Hf4+ atom to form a mixture of edge and corner-sharing OLi5Hf octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 8–24°.« less

Authors:
Publication Date:
Other Number(s):
mp-772185
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li6Hf2O7; Hf-Li-O
OSTI Identifier:
1301091
DOI:
https://doi.org/10.17188/1301091

Citation Formats

The Materials Project. Materials Data on Li6Hf2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301091.
The Materials Project. Materials Data on Li6Hf2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1301091
The Materials Project. 2020. "Materials Data on Li6Hf2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1301091. https://www.osti.gov/servlets/purl/1301091. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1301091,
title = {Materials Data on Li6Hf2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6Hf2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent HfO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent HfO6 octahedra, corners with six LiO5 square pyramids, edges with three equivalent HfO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Li–O bond distances ranging from 1.96–2.38 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent HfO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent HfO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with eleven LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Hf–O bond distances ranging from 2.03–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. In the third O2- site, O2- is bonded to five Li1+ and one Hf4+ atom to form a mixture of edge and corner-sharing OLi5Hf octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 8–24°.},
doi = {10.17188/1301091},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}