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Title: Materials Data on Li5BiO4 by Materials Project

Abstract

Li5BiO4 is Aluminum carbonitride-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, edges with four LiO4 tetrahedra, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.28 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.14 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share cornersmore » with eight equivalent LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.04 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 2.11 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BiO4 trigonal pyramids and edges with six LiO4 tetrahedra. All Li–O bond lengths are 1.91 Å. Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with sixteen LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Bi3+ atom to form distorted OLi5Bi octahedra that share corners with two equivalent OLi5Bi octahedra, a cornercorner with one OLi6Bi pentagonal bipyramid, edges with four equivalent OLi5Bi octahedra, and edges with two equivalent OLi6Bi pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–66°. In the second O2- site, O2- is bonded to six Li1+ and one Bi3+ atom to form distorted OLi6Bi pentagonal bipyramids that share corners with two equivalent OLi5Bi octahedra, edges with four equivalent OLi5Bi octahedra, and edges with five equivalent OLi6Bi pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768986
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; Li5BiO4; Bi-Li-O
OSTI Identifier:
1298589
DOI:
10.17188/1298589

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li5BiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298589.
Persson, Kristin, & Project, Materials. Materials Data on Li5BiO4 by Materials Project. United States. doi:10.17188/1298589.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li5BiO4 by Materials Project". United States. doi:10.17188/1298589. https://www.osti.gov/servlets/purl/1298589. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298589,
title = {Materials Data on Li5BiO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li5BiO4 is Aluminum carbonitride-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, edges with four LiO4 tetrahedra, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.28 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.14 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.04 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent BiO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 2.11 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BiO4 trigonal pyramids and edges with six LiO4 tetrahedra. All Li–O bond lengths are 1.91 Å. Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with sixteen LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Bi3+ atom to form distorted OLi5Bi octahedra that share corners with two equivalent OLi5Bi octahedra, a cornercorner with one OLi6Bi pentagonal bipyramid, edges with four equivalent OLi5Bi octahedra, and edges with two equivalent OLi6Bi pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–66°. In the second O2- site, O2- is bonded to six Li1+ and one Bi3+ atom to form distorted OLi6Bi pentagonal bipyramids that share corners with two equivalent OLi5Bi octahedra, edges with four equivalent OLi5Bi octahedra, and edges with five equivalent OLi6Bi pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom.},
doi = {10.17188/1298589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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