Materials Data on NaGaGeO4 by Materials Project
NaGaGeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four GaO4 tetrahedra, corners with six GeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.48 Å. In the third 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 2.36–2.84 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.86 Å) and two longer (1.87 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four GeO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There is three shorter (1.86 Å) and one longer (1.87 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There is one shorter (1.85 Å) and three longer (1.86 Å) Ga–O bond length. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–75°. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–73°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Ge4+ 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:
- 1752284
- Report Number(s):
- mp-1210845
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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