Materials Data on Na4Zr2(GeO4)3 by Materials Project
Na4Zr2(GeO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent GeO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent GeO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.17 Å) Zr–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded to three Na1+, one Zr4+, and one Ge4+ atom to form a mixture of distorted face, edge, and corner-sharing ONa3ZrGe trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded to three Na1+, one Zr4+, and one Ge4+ atom to form a mixture of distorted face, edge, and corner-sharing ONa3ZrGe trigonal bipyramids.
- 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:
- 1269701
- Report Number(s):
- mp-557109
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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