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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaPr3Ge4O13 by Materials Project

NaPr3Ge4O13 crystallizes in the triclinic P-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 2.36–2.86 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.65 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.65 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.68 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.83 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pr3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Pr3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Pr3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Pr3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PrGeO5 by Materials Project

Na2PrGeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.14 Å. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.62 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+, one Pr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Pr4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Pr4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four equivalent Na1+ and two equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPr9(Ge3O13)2 by Materials Project

NaPr9(Ge3O13)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.66 Å) Na–O bond lengths. There are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.85 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.86 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.93 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent PrO7 pentagonal bipyramids, corners with four GeO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.34–2.71 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.85 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 two equivalent PrO7 pentagonal bipyramids and an edgeedge with one PrO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent PrO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Pr3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Pr3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗