U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiNb(BiO3)3 by Materials Project
Abstract
Bi3TiNbO9 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two water molecules; two Bi2O3 sheets oriented in the (0, 0, 1) direction; and two TiNbBiO5 sheets oriented in the (0, 0, 1) direction. In each Bi2O3 sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.14 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.61 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Bi3+ atoms. In each TiNbBiO5 sheet, Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There is four shorter (1.84 Å) and one longer (1.93 Å) Ti–O bond length. Nb5+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05more »
- Publication Date:
- Other Number(s):
- mp-1216974
- 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; Bi-Nb-O-Ti; TiNb(BiO3)3; crystal structure
- OSTI Identifier:
- 1718251
- DOI:
- https://doi.org/10.17188/1718251
Citation Formats
Materials Data on TiNb(BiO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718251.
Materials Data on TiNb(BiO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1718251
2020.
"Materials Data on TiNb(BiO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1718251. https://www.osti.gov/servlets/purl/1718251. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1718251,
title = {Materials Data on TiNb(BiO3)3 by Materials Project},
abstractNote = {Bi3TiNbO9 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two water molecules; two Bi2O3 sheets oriented in the (0, 0, 1) direction; and two TiNbBiO5 sheets oriented in the (0, 0, 1) direction. In each Bi2O3 sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.14 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.61 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Bi3+ atoms. In each TiNbBiO5 sheet, Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There is four shorter (1.84 Å) and one longer (1.93 Å) Ti–O bond length. Nb5+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.59 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.},
doi = {10.17188/1718251},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue May 05 00:00:00 EDT 2020},
month = {Tue May 05 00:00:00 EDT 2020}
}