Materials Data on NaSr4(SbO4)3 by Materials Project
Sr4NaSb3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Na–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 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 and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Sb–O bond distances ranging from 1.92–2.11 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 and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are two shorter (1.92 Å) and four longer (2.11 Å) Sb–O bond lengths. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sb–O bond distances ranging from 1.92–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Sr2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Sr2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Sb5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1192503
- Report Number(s):
- mp-17433
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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