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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na4Zr2(GeO4)3 by Materials Project

Na4Zr2(GeO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.51–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 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 six equivalent GeO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent GeO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.17 Å) Zr–O bond lengths. 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 28–43°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded to three Na1+, one Zr4+, and one Ge4+ atom to form a mixture of distorted face, edge, and corner-sharing ONa3ZrGe trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded to three Na1+, one Zr4+, and one Ge4+ atom to form a mixture of distorted face, edge, and corner-sharing ONa3ZrGe trigonal bipyramids.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

Materials Data on Na4Zr2Ge5O17 by Materials Project

Na4Zr2Ge5O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.96 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O 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 34–52°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.75 Å) and two longer (1.80 Å) Ge–O bond length. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na, one Zr, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom. In the third O site, O is bonded to two equivalent Na, one Zr, and one Ge atom to form distorted edge-sharing ONa2ZrGe trigonal pyramids. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Ge atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom.

36 MATERIALS SCIENCE↗