Materials Data on Na4Ge5O12 by Materials Project

Abstract

Na4Ge5O12 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.35 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.58 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.61 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.38 Å) Na–O bond lengths. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are three shorter (1.81 Å) and three longer (2.21 Å) Ge–O bond lengths. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is three shorter (1.94 Å) and three longer (1.98 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.94 Å) and three longer (1.98 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There is three shorter (1.92 Å) and three longer (1.94 Å) Ge–O bond length. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form distorted corner-sharing GeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There is three shorter (1.81 Å) and three longer (2.17 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ge4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ge4+ atoms.