Title: Materials Data on Ba6Tb3Nb(SnO9)2 by Materials Project

Abstract

Ba6Tb3Nb(SnO9)2 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.16 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.16 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelvemore » O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent SnO6 octahedra, and faces with five TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.15 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one SnO6 octahedra, and faces with seven TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.16 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent TbO6 octahedra, and faces with five SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.27 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four TbO6 octahedra, and faces with four SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.21 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.22 Å. In the eleventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with five SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.05 Å. In the twelfth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one TbO6 octahedra, and faces with seven SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.32 Å. In the thirteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with five SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.11 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one TbO6 octahedra, faces with three equivalent NbO6 octahedra, and faces with four SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.06 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four TbO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.32 Å. In the sixteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two NbO6 octahedra, and faces with six SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.09 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one SnO6 octahedra, faces with three equivalent TbO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.25 Å. In the eighteenth 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 2.79–3.37 Å. There are nine inequivalent Tb+3.67+ sites. In the first Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with three equivalent TbO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Tb–O bond distances ranging from 2.14–2.36 Å. In the second Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six TbO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Tb–O bond distances ranging from 2.18–2.20 Å. In the third Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six TbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Tb–O bond distances ranging from 2.16–2.19 Å. In the fourth Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Tb–O bond distances ranging from 2.16–2.18 Å. In the fifth Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.16 Å) and four longer (2.17 Å) Tb–O bond lengths. In the sixth Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (2.17 Å) and four longer (2.18 Å) Tb–O bond lengths. In the seventh Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with three equivalent TbO6 octahedra, corners with three equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Tb–O bond distances ranging from 2.19–2.22 Å. In the eighth Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six SnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Tb–O bond distances ranging from 2.22–2.28 Å. In the ninth Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Tb–O bond distances ranging from 2.18–2.41 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six SnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TbO6 octahedra, corners with three equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Nb–O bond distances ranging from 1.94–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TbO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are three shorter (1.96 Å) and three longer (2.12 Å) Nb–O bond lengths. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (2.07 Å) and one longer (2.08 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three equivalent TbO6 octahedra, corners with three equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Sn–O bond distances ranging from 2.04–2.23 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Sn–O bond distances ranging from 2.08–2.23 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Sn–O bond distances ranging from 2.08–2.27 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–O bond distances ranging from 2.12–2.21 Å. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are three shorter (2.11 Å) and three longer (2.19 Å) Sn–O bond lengths. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Tb+3.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tb+3.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Tb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Tb+3.67+ atoms. In the sixth O2- site, O2- is« less

Authors:

The Materials Project

Publication Date:

Sat Nov 16 00:00:00 EST 2013

Other Number(s):

mp-686370

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; Ba6Tb3Nb(SnO9)2; Ba-Nb-O-Sn-Tb

OSTI Identifier:

1284327

DOI:

https://doi.org/10.17188/1284327