Materials Data on Sr3CoSb2O9 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1679187· OSTI ID:1679187

Sr3CoSb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.99 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.97 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Co–O bond distances ranging from 2.05–2.15 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 SbO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (1.96 Å) and two longer (2.08 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 two equivalent SbO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Sb–O bond distances ranging from 1.95–2.07 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.97 Å) and two longer (2.01 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Co2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Co2+, and one Sb5+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4CoSb octahedra. The corner-sharing octahedral tilt angles are 55°.

• 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: 1679187
• Report Number(s): mp-1218557
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-O-Sb-Sr
Sr3CoSb2O9
crystal structure