Materials Data on Na2BiO3 by Materials Project
Na2BiO3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Na–O bond distances ranging from 2.44–2.54 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Na–O bond distances ranging from 2.42–2.75 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Na–O bond distances ranging from 2.44–2.64 Å. In the fourth Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Na–O bond distances ranging from 2.44–2.63 Å. In the fifth Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–O bond distances ranging from 2.44–2.54 Å. In the sixth Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–O bond distances ranging from 2.42–2.77 Å. In the seventh Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Na–O bond distances ranging from 2.43–2.63 Å. In the eighth Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Na–O bond distances ranging from 2.44–2.64 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Bi–O bond distances ranging from 2.16–2.19 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Bi–O bond distances ranging from 2.38–2.41 Å. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Bi–O bond distances ranging from 2.16–2.19 Å. In the fourth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Bi–O bond distances ranging from 2.38–2.41 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the second O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the third O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the fourth O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the fifth O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the seventh O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the eighth O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the ninth O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the tenth O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the eleventh O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the twelfth O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°.
- 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:
- 1307152
- Report Number(s):
- mp-780656
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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