Materials Data on Ba4Sr2Y3(SbO6)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1695402· OSTI ID:1695402

Ba4Sr2Y3(SbO6)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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, a faceface with one SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.11 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.20 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.25 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SbO6 octahedra and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Y–O bond distances ranging from 2.23–2.25 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 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 5–7°. There are a spread of Y–O bond distances ranging from 2.22–2.26 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Y–O bond distances ranging from 2.22–2.24 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 six YO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are one shorter (2.00 Å) and five longer (2.01 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six YO6 octahedra and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six YO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are five shorter (2.01 Å) and one longer (2.02 Å) Sb–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1695402
• Report Number(s): mp-1228243
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-O-Sb-Sr-Y
Ba4Sr2Y3(SbO6)3
crystal structure