Materials Data on Nb6I11 by Materials Project
Nb6I11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the second Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.04 Å. In the third Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.99 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted edge and corner-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–3.00 Å. There are eleven inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the second I site, I is bonded in a bent 150 degrees geometry to two Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb 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:
- 1199345
- Report Number(s):
- mp-23226
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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