Title: Materials Data on Ba3NaSr(SbO4)3 by Materials Project

Abstract

NaBa3Sr(SbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Na–O bond distances ranging from 2.25–2.28 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.99 Å. In the third Ba2+ site, Ba2+ is bonded tomore » twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.03 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.88–2.97 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–O bond distances ranging from 1.91–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–O bond distances ranging from 1.91–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–O bond distances ranging from 1.92–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OBa4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OBa4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, one Sr2+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, one Sr2+, and one Sb5+ atom.« less

Authors:

The Materials Project

Publication Date:

2020-05-01

Other Number(s):

mp-1228279

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; Ba3NaSr(SbO4)3; Ba-Na-O-Sb-Sr

OSTI Identifier:

1732718

DOI:

https://doi.org/10.17188/1732718