Materials Data on Dy2Zr2O7 by Materials Project
Dy2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.28 Å) and four longer (2.30 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.33 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen ODy2Zr2 tetrahedra and edges with five ODy3Zr tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing ODy3Zr tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen ODy3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Dy3+ and three Zr4+ atoms to form ODyZr3 tetrahedra that share corners with fourteen ODy2Zr2 tetrahedra and edges with six ODy3Zr tetrahedra.
- 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:
- 1283012
- Report Number(s):
- mp-676319
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Y2Zr24O51 by Materials Project
Materials Data on DyZr4O9 by Materials Project