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Title: Materials Data on Li5CuHO4 by Materials Project

Abstract

Li5CuHO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Li–H bond length is 2.10 Å. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two equivalent H1+ and three O2- atoms. Both Li–H bond lengths are 2.15 Å. There is one shorter (1.92 Å) and two longer (1.97 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to fourmore » O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, edges with two equivalent LiO5 square pyramids, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.89 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (1.90 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to two Li1+ and one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 49–58°. In the second O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 49–58°. In the third O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 53–56°. In the fourth O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OLi5Cu pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-758945
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; Li5CuHO4; Cu-H-Li-O
OSTI Identifier:
1291311
DOI:
10.17188/1291311

Citation Formats

The Materials Project. Materials Data on Li5CuHO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291311.
The Materials Project. Materials Data on Li5CuHO4 by Materials Project. United States. doi:10.17188/1291311.
The Materials Project. 2020. "Materials Data on Li5CuHO4 by Materials Project". United States. doi:10.17188/1291311. https://www.osti.gov/servlets/purl/1291311. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291311,
title = {Materials Data on Li5CuHO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5CuHO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Li–H bond length is 2.10 Å. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two equivalent H1+ and three O2- atoms. Both Li–H bond lengths are 2.15 Å. There is one shorter (1.92 Å) and two longer (1.97 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, edges with two equivalent LiO5 square pyramids, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.89 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (1.90 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to two Li1+ and one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 49–58°. In the second O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 49–58°. In the third O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing OLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 53–56°. In the fourth O2- site, O2- is bonded to five Li1+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OLi5Cu pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom.},
doi = {10.17188/1291311},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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