Title: Materials Data on Ba3LiTi5Nb3O21 by Materials Project

Abstract

LiBa3Ti5Nb3O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.78 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.71 Å. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. In the fifth Ba2+more » site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.30 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.24 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Ti–O bond distances ranging from 1.83–2.33 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Ti–O bond distances ranging from 1.85–2.27 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ti–O bond distances ranging from 1.82–2.33 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.26 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of Ti–O bond distances ranging from 1.85–2.31 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.32 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Ti–O bond distances ranging from 1.86–2.37 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with four TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Nb–O bond distances ranging from 1.94–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with four TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti4+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Nb5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti4+, and one Nb5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, and two Ti4+ atoms.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-686745

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; Ba3LiTi5Nb3O21; Ba-Li-Nb-O-Ti

OSTI Identifier:

1284395

DOI:

https://doi.org/10.17188/1284395