U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCaNb3(BiO6)2 by Materials Project
Abstract
CaNaBi2Nb3O12 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.81 Å) Na–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.71–2.80 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.90–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with fourmore »
- Publication Date:
- Other Number(s):
- mp-1221100
- 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-Ca-Na-Nb-O; NaCaNb3(BiO6)2; crystal structure
- OSTI Identifier:
- 1700069
- DOI:
- https://doi.org/10.17188/1700069
Citation Formats
Materials Data on NaCaNb3(BiO6)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1700069.
Materials Data on NaCaNb3(BiO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1700069
2019.
"Materials Data on NaCaNb3(BiO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1700069. https://www.osti.gov/servlets/purl/1700069. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1700069,
title = {Materials Data on NaCaNb3(BiO6)2 by Materials Project},
abstractNote = {CaNaBi2Nb3O12 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.81 Å) Na–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.71–2.80 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.90–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.92 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.95 Å) Bi–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1700069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}