Materials Data on BaNa2(Ge4O9)2 by Materials Project
Na2Ba(Ge4O9)2 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.87 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. There are seven inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.93 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.91 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.88 Å) and three longer (1.91 Å) Ge–O bond length. In the sixth Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.94 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There is two shorter (1.77 Å) and two longer (1.82 Å) Ge–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and two Ge4+ atoms to form distorted corner-sharing ONa2Ge2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two Ge4+ atoms.
- 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:
- 1747513
- Report Number(s):
- mp-1215058
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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