Materials Data on Pr2Nb11O30 by Materials Project
Pr2Nb11O30 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.66 Å. There are three inequivalent Nb+4.91+ sites. In the first Nb+4.91+ site, Nb+4.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.48 Å. In the second Nb+4.91+ site, Nb+4.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.53 Å. In the third Nb+4.91+ site, Nb+4.91+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.08 Å) Nb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Nb+4.91+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Nb+4.91+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Nb+4.91+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb+4.91+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.91+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Nb+4.91+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb+4.91+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb+4.91+ 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:
- 1269868
- Report Number(s):
- mp-557497
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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