Materials Data on BaSr(SnO3)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1714336· OSTI ID:1714336

BaSr(SnO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are four shorter (2.93 Å) and eight longer (2.97 Å) Ba–O bond lengths. 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 two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are eight shorter (2.89 Å) and four longer (2.93 Å) Sr–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sn–O bond distances ranging from 2.05–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms.

• 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: 1714336
• Report Number(s): mp-1227742
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-O-Sn-Sr
BaSr(SnO3)2
crystal structure