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Title: Materials Data on Li6Hf2O7 by Materials Project

Abstract

Li6Hf2O7 crystallizes in the monoclinic P2_1/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 trigonal bipyramids that share corners with four equivalent LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with four equivalent HfO6 octahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent LiO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with four equivalent HfO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.62 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent HfO6 octahedra, an edgeedge with one HfO6 octahedra, edges with four equivalent LiO5 square pyramids, and edges with fourmore » equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Hf–O bond distances ranging from 2.02–2.15 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 OLi4Hf2 octahedra that share corners with six equivalent OLi5Hf octahedra and edges with ten OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 3–27°. In the third O2- site, O2- is bonded to five Li1+ and one Hf4+ atom to form a mixture of corner and edge-sharing OLi5Hf octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 3–27°.« less

Publication Date:
Other Number(s):
mp-770805
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li6Hf2O7; Hf-Li-O
OSTI Identifier:
1300104
DOI:
10.17188/1300104

Citation Formats

The Materials Project. Materials Data on Li6Hf2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300104.
The Materials Project. Materials Data on Li6Hf2O7 by Materials Project. United States. doi:10.17188/1300104.
The Materials Project. 2020. "Materials Data on Li6Hf2O7 by Materials Project". United States. doi:10.17188/1300104. https://www.osti.gov/servlets/purl/1300104. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1300104,
title = {Materials Data on Li6Hf2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6Hf2O7 crystallizes in the monoclinic P2_1/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 trigonal bipyramids that share corners with four equivalent LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with four equivalent HfO6 octahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent LiO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with four equivalent HfO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.62 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent HfO6 octahedra, an edgeedge with one HfO6 octahedra, edges with four equivalent LiO5 square pyramids, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Hf–O bond distances ranging from 2.02–2.15 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 OLi4Hf2 octahedra that share corners with six equivalent OLi5Hf octahedra and edges with ten OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 3–27°. In the third O2- site, O2- is bonded to five Li1+ and one Hf4+ atom to form a mixture of corner and edge-sharing OLi5Hf octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 3–27°.},
doi = {10.17188/1300104},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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