Materials Data on Na3SiBSbO7 by Materials Project
Na3BSiSbO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.81 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.56 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.42 Å) B–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.12–2.26 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one B atom. In the second O site, O is bonded to three Na, one B, and one Sb atom to form a mixture of distorted edge and face-sharing ONa3BSb trigonal bipyramids. In the third O site, O is bonded to three Na, one B, and one Sb atom to form a mixture of distorted edge and face-sharing ONa3BSb trigonal bipyramids. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Si, and one Sb atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Si, and one Sb atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na, one Si, and one Sb 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:
- 1300036
- Report Number(s):
- mp-770708
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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