Materials Data on Nb2Zn(PbO3)3 by Materials Project
Nb2Zn(PbO3)3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Nb–O bond distances ranging from 1.87–2.32 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Nb–O bond distances ranging from 1.87–2.33 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Zn–O bond distances ranging from 2.03–2.48 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.70 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.10 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Zn2+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, one Zn2+, and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+, one Zn2+, and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Zn2+, and two Pb2+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1666874
- Report Number(s):
- mp-1173489
- Country of Publication:
- United States
- Language:
- English
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