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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2ZrGe2O7 by Materials Project

Na2ZrGe2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.58 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+ and two Ge4+ atoms to form distorted ONa2Ge2 trigonal pyramids that share a cornercorner with one ONa2ZrGe trigonal pyramid and edges with two ONa2Ge2 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Zr4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Zr4+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded to two Na1+, one Zr4+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ONa2ZrGe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrGeO5 by Materials Project

Na2ZrGeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.37–2.89 Å. In the second 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 2.40–2.82 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 2.41–2.85 Å. In the fourth 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 2.37–2.85 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 two equivalent ZrO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Zr–O bond distances ranging from 2.04–2.21 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Zr–O bond distances ranging from 2.04–2.21 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, 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 27–49°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge4+ site, 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 28–49°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded to two Na1+, one Zr4+, and one Ge4+ atom to form distorted corner-sharing ONa2ZrGe tetrahedra. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Zr4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded to two Na1+, one Zr4+, and one Ge4+ atom to form distorted corner-sharing ONa2ZrGe trigonal pyramids. In the tenth O2- site, O2- is bonded to two Na1+, one Zr4+, and one Ge4+ atom to form distorted corner-sharing ONa2ZrGe trigonal pyramids.

36 MATERIALS SCIENCE↗