Materials Data on Na3In2Bi3 by Materials Project
Na3In2Bi3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.54 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to four In and five Bi atoms. There are two shorter (3.52 Å) and two longer (3.79 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.45 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.33–3.51 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.57 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.42–3.47 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.51 Å) and two longer (3.67 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.49 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.56 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.73 Å. There are a spread of Na–Bi bond distances ranging from 3.35–3.42 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.26–3.48 Å. In the ninth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.25–3.44 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.62 Å. There are a spread of Na–Bi bond distances ranging from 3.41–3.48 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.70 Å. There are a spread of Na–Bi bond distances ranging from 3.39–3.43 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.56 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.04–3.11 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.02–3.10 Å. In the third In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.19 Å. In the fourth In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.06 Å. In the fifth In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.16 Å. In the sixth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.29 Å. In the seventh In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.03–3.08 Å. In the eighth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.27 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two equivalent In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the fourth Bi site, Bi is bonded to five Na and two equivalent In atoms to form distorted face-sharing BiNa5In2 pentagonal bipyramids. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the eighth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the eleventh Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the twelfth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms.
- 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:
- 1685898
- Report Number(s):
- mp-1222586
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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