U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb3(BiO3)5 by Materials Project
Abstract
Bi5Nb3O15 crystallizes in the orthorhombic Pnc2 space group. The structure is two-dimensional and consists of one Nb(BiO2)4 sheet oriented in the (0, 0, 1) direction and one Nb2BiO7 sheet oriented in the (0, 0, 1) direction. In the Nb(BiO2)4 sheet, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.33 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to formmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-645592
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Nb3(BiO3)5; Bi-Nb-O
- OSTI Identifier:
- 1280559
- DOI:
- https://doi.org/10.17188/1280559
Citation Formats
The Materials Project. Materials Data on Nb3(BiO3)5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280559.
The Materials Project. Materials Data on Nb3(BiO3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1280559
The Materials Project. 2020.
"Materials Data on Nb3(BiO3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1280559. https://www.osti.gov/servlets/purl/1280559. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280559,
title = {Materials Data on Nb3(BiO3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi5Nb3O15 crystallizes in the orthorhombic Pnc2 space group. The structure is two-dimensional and consists of one Nb(BiO2)4 sheet oriented in the (0, 0, 1) direction and one Nb2BiO7 sheet oriented in the (0, 0, 1) direction. In the Nb(BiO2)4 sheet, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.33 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Bi3+ atoms. In the Nb2BiO7 sheet, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nb5+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1280559},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}