Materials Data on HfZrO4 by Materials Project
HfZrO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.02–2.51 Å. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.34 Å. In the third Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.37 Å. In the fourth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.19–2.22 Å. There are four 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 2.14–2.35 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.49 Å. In the third 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 2.21–2.25 Å. In the fourth 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 2.12–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two Zr4+ atoms. In the second O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with twelve OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the third O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with sixteen OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the sixth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with sixteen OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with twelve OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra and edges with six OHf2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with twelve OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf4 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with sixteen OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra and edges with six OHf2Zr2 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:
- 1307511
- Report Number(s):
- mp-781634
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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