Materials Data on DyZr9Si9PO40 by Materials Project
DyZr9Si9PO40 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.22–2.39 Å. There are five inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.29 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.24 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.29 Å) Zr–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO8 hexagonal bipyramids. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form distorted SiO4 tetrahedra that share corners with four equivalent DyO8 hexagonal bipyramids. All Si–O bond lengths are 1.64 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent DyO8 hexagonal bipyramids. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Si4+ atom. The O–Si bond length is 1.64 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ 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:
- 1284370
- Report Number(s):
- mp-686636
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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