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 distorted single-bond geometry to one Li1+ and four O2- atoms. The Li–Li bond length is 1.84 Å. There are a spread of Li–O bond distances ranging from 1.86–2.63 Å. In the second 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 1.38–2.51 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Nb5+ and three O2- atoms. The Li–Nb bond length is 2.06 Å. There are a spread of Li–O bond distances ranging from 1.80–2.45 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to one Nb5+ and two O2- atoms. The Li–Nb bond length is 1.68 Å. There are one shorter (2.11 Å) and one longer (2.25 Å) Li–O bond lengths. In the fifth 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 2.00–2.67 Å. In the sixth Li1+ site, Li1+ is bondedmore » in a distorted single-bond geometry to one La3+ and two O2- atoms. The Li–La bond length is 2.59 Å. There is one shorter (1.07 Å) and one longer (2.09 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Li1+ and two O2- atoms. The Li–Li bond length is 1.70 Å. There is one shorter (1.46 Å) and one longer (2.06 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (2.09 Å) Li–O bond length. In the ninth 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 2.22–2.76 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.76 Å. In the eleventh 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 1.43–2.46 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (2.16 Å) Li–O bond length. In the thirteenth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.79 Å) Li–O bond length. In the fourteenth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one O2- atom. The Li–O bond length is 2.09 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Nb5+ and three O2- atoms. The Li–Nb bond length is 1.77 Å. There are a spread of Li–O bond distances ranging from 1.99–2.43 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two La3+ and three O2- atoms. There are one shorter (1.76 Å) and one longer (2.33 Å) Li–La bond lengths. There are a spread of Li–O bond distances ranging from 2.16–2.37 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one Li1+ and six O2- atoms. There are a spread of Li–O bond distances ranging from 2.35–2.73 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Nb5+ and three O2- atoms. The Li–Nb bond length is 2.08 Å. There are a spread of Li–O bond distances ranging from 1.79–2.42 Å. In the nineteenth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.70 Å) Li–O bond length. In the twentieth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Li1+ and five O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.66 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one Li1+, one La3+, one Nb5+, and four O2- atoms. The La–La bond length is 2.28 Å. The La–Nb bond length is 2.28 Å. There are a spread of La–O bond distances ranging from 2.30–2.76 Å. In the second La3+ site, La3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.56 Å) La–O bond length. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.96–2.38 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.83 Å) and one longer (2.08 Å) La–O bond length. In the fifth La3+ site, La3+ is bonded in a 4-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of La–O bond distances ranging from 2.07–2.32 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to one Nb5+ and three O2- atoms. The La–Nb bond length is 2.28 Å. There are a spread of La–O bond distances ranging from 2.25–2.68 Å. In the seventh La3+ site, La3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (1.99 Å) and one longer (2.14 Å) La–O bond lengths. In the eighth La3+ site, La3+ is bonded in a 6-coordinate geometry to one La3+, one Nb5+, and four O2- atoms. The La–Nb bond length is 2.24 Å. There are a spread of La–O bond distances ranging from 2.22–2.74 Å. In the ninth La3+ site, La3+ is bonded in a 5-coordinate geometry to one Nb5+ and four O2- atoms. The La–Nb bond length is 2.19 Å. There are a spread of La–O bond distances ranging from 2.08–2.53 Å. In the tenth La3+ site, La3+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.78–2.59 Å. In the eleventh La3+ site, La3+ is bonded in a 1-coordinate geometry to one Nb5+ and four O2- atoms. The La–Nb bond length is 2.35 Å. There are a spread of La–O bond distances ranging from 2.24–2.70 Å. In the twelfth La3+ site, La3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.55 Å) La–O bond length. There are eight inequivalent Nb5+ sites. In the first 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 2.12–2.65 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.15 Å) Nb–O bond length. In the third 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 2.08–2.53 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.60–2.11 Å. In the fifth Nb5+ site, Nb5+ is bonded in a square co-planar geometry to two Li1+ and two O2- atoms. There are one shorter (2.19 Å) and one longer (2.28 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded in a 2-coordinate geometry to one La3+ and three O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.06 Å. In the seventh Nb5+ site, Nb5+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.12 Å) Nb–O bond length. In the eighth Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to two Li1+ and two O2- atoms. There are one shorter (2.25 Å) and one longer (2.33 Å) Nb–O bond lengths. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and two La3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one La3+, and two O2- atoms. There are one shorter (1.95 Å) and one longer (2.11 Å) O–O bond lengths. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one La3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one La3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one O2- atom. The O–O bond length is 1.61 Å. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one La3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one La3+, one Nb5+, and two O2- atoms. There are one shorter (1.72 Å) and one longer (2.51 Å) O–O bond lengths. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nb5+, and one O2- atom. The O–O bond length is 1.70 Å. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Nb5+, and two O2- atoms. The O–O bond length is 1.65 Å. In the seventeenth 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 1.70 Å. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one La3+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one La3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one O2- atom. The O–O bond length is 2.53 Å. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and two La3+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, one Nb5+, and one O2- atom. The O–O bond length is 1.70 Å. In the twenty-third 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 1.66 Å. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one La3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one La3+, and one O2- atom. The O–O bond length is 2.07 Å. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one La3+, one Nb5+, and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one La3+, one Nb5+, and one O2- atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one La3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one La3+ 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 2-coordinate geometry to two Li1+ and one La3+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Nb5+, and four O2- atoms. The O–O bond length is 1.96 Å. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one La3+, one Nb5+, and one O2- atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Nb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one La3+, one Nb5+, and three O2- atoms. The O–O bond length is 2.19 Å. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two O2- atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+, one La3+, and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent« less

Authors:

The Materials Project

Publication Date:

Wed Feb 12 00:00:00 EST 2014

Other Number(s):

mp-761986

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:

1292382

DOI:

https://doi.org/10.17188/1292382