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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3GePCO7 by Materials Project

Na3GeCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.69 Å. Ge4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.95–2.53 Å. C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–71°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ge4+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ge4+, and one C2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ge4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3GePCO7 by Materials Project

Na3GeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. Ge4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ge–O bond distances ranging from 2.18–2.56 Å. C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one C2+ atom to form distorted ONa4C trigonal bipyramids that share corners with two equivalent ONa4C trigonal bipyramids and an edgeedge with one ONa2GeP tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Ge4+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ge4+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ge4+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Ge4+, and one P5+ atom to form distorted edge-sharing ONa2GeP tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ge4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGePCO7 by Materials Project

NaGeCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.88 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.89–1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ge4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom.

36 MATERIALS SCIENCE↗