Materials Data on Na3Ca2BiO6 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269873· OSTI ID:1269873

Na3Ca2BiO6 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, edges with five NaO6 octahedra, and edges with five equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Na–O bond distances ranging from 2.45–2.55 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent CaO6 octahedra, edges with two equivalent BiO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.44 Å) and two longer (2.70 Å) Na–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.17 Å) and four longer (2.19 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two equivalent Ca2+, and one Bi5+ atom to form a mixture of edge and corner-sharing ONa3Ca2Bi octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the second O2- site, O2- is bonded to three Na1+, two equivalent Ca2+, and one Bi5+ atom to form a mixture of edge and corner-sharing ONa3Ca2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

• 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: 1269873
• Report Number(s): mp-557506
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Ca-Na-O
Na3Ca2BiO6
crystal structure