Title: Materials Data on Li5La3Nb2O12 by Materials Project

Abstract

Li5La3Nb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Nb5+ and two O2- atoms. The Li–Nb bond length is 1.91 Å. There is one shorter (1.95 Å) and one longer (2.04 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Li1+ and six O2- atoms. The Li–Li bond length is 2.15 Å. There are a spread of Li–O bond distances ranging from 2.12–2.79 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two Li1+ and four O2- atoms. There are one shorter (1.75 Å) and one longer (2.32 Å) Li–Li bond lengths. There are a spread of Li–O bond distances ranging from 2.31–2.66 Å. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.55 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.40 Å. Inmore » the sixth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.33 Å) and one longer (1.77 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to one Nb5+ and two O2- atoms. The Li–Nb bond length is 1.82 Å. There are one shorter (1.99 Å) and one longer (2.13 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.73 Å) and one longer (1.94 Å) Li–O bond length. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.42–2.48 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one La3+ and two O2- atoms. The Li–La bond length is 1.80 Å. There are one shorter (2.12 Å) and one longer (2.28 Å) Li–O bond lengths. In the eleventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.89 Å. In the twelfth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.50–2.43 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.40–2.48 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two La3+ and five O2- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Li–La bond lengths. There are a spread of Li–O bond distances ranging from 1.96–2.70 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Li–O bond distances ranging from 2.38–2.75 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.79 Å. In the seventeenth Li1+ site, Li1+ is bonded in a distorted linear geometry to one La3+ and two O2- atoms. The Li–La bond length is 2.66 Å. There is one shorter (1.30 Å) and one longer (1.81 Å) Li–O bond length. In the eighteenth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Li1+ and five O2- atoms. The Li–Li bond length is 1.69 Å. There are a spread of Li–O bond distances ranging from 2.11–2.68 Å. In the nineteenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Li1+ and two O2- atoms. There is one shorter (1.23 Å) and one longer (2.24 Å) Li–O bond length. In the twentieth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Nb5+ and two O2- atoms. The Li–Nb bond length is 2.23 Å. There is one shorter (1.63 Å) and one longer (1.98 Å) Li–O bond length. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to one Nb5+ and three O2- atoms. The La–Nb bond length is 2.19 Å. There are a spread of La–O bond distances ranging from 2.26–2.54 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to one Nb5+ and four O2- atoms. The La–Nb bond length is 2.26 Å. There are a spread of La–O bond distances ranging from 2.29–2.83 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.96–2.44 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.89–2.55 Å. In the fifth La3+ site, La3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (1.85 Å) and one longer (2.20 Å) La–O bond lengths. In the sixth La3+ site, La3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.51 Å) La–O bond length. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.47–2.87 Å. In the eighth La3+ site, La3+ is bonded in a 2-coordinate geometry to two Li1+ and three O2- atoms. There are a spread of La–O bond distances ranging from 2.04–3.03 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of La–O bond distances ranging from 1.97–2.39 Å. In the tenth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.02–2.58 Å. In the eleventh La3+ site, La3+ is bonded in a 5-coordinate geometry to one Li1+, one La3+, one Nb5+, and four O2- atoms. The La–La bond length is 2.42 Å. The La–Nb bond length is 2.37 Å. There are a spread of La–O bond distances ranging from 2.27–2.82 Å. In the twelfth La3+ site, La3+ is bonded in a 4-coordinate geometry to one La3+, one Nb5+, and three O2- atoms. The La–Nb bond length is 2.30 Å. There are a spread of La–O bond distances ranging from 2.27–2.57 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to two Li1+ and two O2- atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.13–2.61 Å. In the third Nb5+ site, Nb5+ is bonded in a 3-coordinate geometry to one Li1+ and two O2- atoms. There are one shorter (2.26 Å) and one longer (2.45 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.13 Å. In the fifth Nb5+ site, Nb5+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.14 Å) Nb–O bond length. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.14–2.52 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.10 Å. In the eighth Nb5+ site, Nb5+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.17 Å) Nb–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one La3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one La3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one La3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one La3+, one Nb5+, and one O2- atom. The O–O bond length is 1.67 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one La3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Nb5+, and two O2- atoms. There are one shorter (2.15 Å) and one longer (2.41 Å) O–O bond lengths. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one La3+, one Nb5+, and one O2- atom. The O–O bond length is 1.69 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one La3+, one Nb5+, and one O2- atom. The O–O bond length is 1.68 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one La3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one La3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one La3+, and one O2- atom. The O–O bond length is 1.93 Å. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Nb5+, and two O2- atoms. There is one shorter (1.48 Å) and one longer (1.88 Å) O–O bond length. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two La3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one La3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, one Nb5+, and one O2- atom. The O–O bond length is 2.28 Å. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one La3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one La3+, one Nb5+, and one O2- atom. The O–O bond length is 1.72 Å. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Li1+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, one Nb5+, and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Nb5+, and one O2- atom. The O–O bond length is 2.02 Å. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Nb5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one La3+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one La3+, and three O2- atoms. The O–O bond length is 1.68 Å. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one La3+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to one La3+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two La3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one La3+, and one O2- atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Nb5+, and two O2- atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one La3+, one Nb5+, and one O2- atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one La3+ atom. In the fortieth O2« less

Authors:

The Materials Project

Publication Date:

Thu Feb 20 00:00:00 EST 2014

Other Number(s):

mp-774437

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; Li5La3Nb2O12; La-Li-Nb-O

OSTI Identifier:

1302590

DOI:

https://doi.org/10.17188/1302590