U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb12I21Br by Materials Project
Abstract
Nb12I21Br crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.91 Å. The Nb–Br bond length is 2.89 Å. In the second Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.96 Å. In the third Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. In the fifth Nb site, Nb is bondedmore »
- Publication Date:
- Other Number(s):
- mp-1221014
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Br-I-Nb; Nb12I21Br; crystal structure
- OSTI Identifier:
- 1705886
- DOI:
- https://doi.org/10.17188/1705886
Citation Formats
Materials Data on Nb12I21Br by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705886.
Materials Data on Nb12I21Br by Materials Project. United States. doi:https://doi.org/10.17188/1705886
2020.
"Materials Data on Nb12I21Br by Materials Project". United States. doi:https://doi.org/10.17188/1705886. https://www.osti.gov/servlets/purl/1705886. Pub date:Thu Jun 04 04:00:00 UTC 2020
@article{osti_1705886,
title = {Materials Data on Nb12I21Br by Materials Project},
abstractNote = {Nb12I21Br crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.91 Å. The Nb–Br bond length is 2.89 Å. In the second Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.96 Å. In the third Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–3.04 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–3.04 Å. In the seventh Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.98 Å. In the eighth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.90 Å. The Nb–Br bond length is 2.92 Å. In the ninth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.99 Å. In the tenth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.99 Å. In the eleventh Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the twelfth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.01 Å. There are twenty-one inequivalent I sites. In the first I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the second I site, I is bonded in a bent 120 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 3-coordinate geometry to three 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 3-coordinate geometry to three Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twelfth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the seventeenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the nineteenth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the twentieth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the twenty-first I site, I is bonded in a bent 150 degrees geometry to two Nb atoms. Br is bonded in a bent 150 degrees geometry to two Nb atoms.},
doi = {10.17188/1705886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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