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Title: Materials Data on LiNb7O12 by Materials Project

Abstract

LiNb7O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.95 Å. There are seven inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the second Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 2.04–2.18 Å. In the third Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, andmore » an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.02–2.18 Å. In the fourth Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with seven NbO5 square pyramids, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Nb–O bond distances ranging from 2.09–2.21 Å. In the fifth Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra and corners with seven NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Nb–O bond distances ranging from 2.05–2.13 Å. In the sixth Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.06–2.17 Å. In the seventh Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.21 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+3.29+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.29+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Nb+3.29+ atoms. In the eleventh O2- site, O2- is bonded in a see-saw-like geometry to four Nb+3.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.29+ atoms.« less

Publication Date:
Other Number(s):
mp-772147
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; LiNb7O12; Li-Nb-O
OSTI Identifier:
1301076
DOI:
10.17188/1301076

Citation Formats

The Materials Project. Materials Data on LiNb7O12 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1301076.
The Materials Project. Materials Data on LiNb7O12 by Materials Project. United States. doi:10.17188/1301076.
The Materials Project. 2015. "Materials Data on LiNb7O12 by Materials Project". United States. doi:10.17188/1301076. https://www.osti.gov/servlets/purl/1301076. Pub date:Fri Jan 30 00:00:00 EST 2015
@article{osti_1301076,
title = {Materials Data on LiNb7O12 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNb7O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.95 Å. There are seven inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the second Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 2.04–2.18 Å. In the third Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.02–2.18 Å. In the fourth Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with seven NbO5 square pyramids, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Nb–O bond distances ranging from 2.09–2.21 Å. In the fifth Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra and corners with seven NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Nb–O bond distances ranging from 2.05–2.13 Å. In the sixth Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.06–2.17 Å. In the seventh Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.21 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+3.29+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.29+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Nb+3.29+ atoms. In the eleventh O2- site, O2- is bonded in a see-saw-like geometry to four Nb+3.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.29+ atoms.},
doi = {10.17188/1301076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {1}
}

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