Materials Data on ZrBiO4 by Materials Project
ZrBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Zr–O bond distances ranging from 2.04–2.26 Å. In the second Zr3+ site, Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent ZrO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.24 Å. In the second Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.47 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zr3+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr3+ and two Bi5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr3+ and two Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr3+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr3+ and two Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr3+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr3+ and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr3+ and one Bi5+ atom.
- 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:
- 1288767
- Report Number(s):
- mp-752685
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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