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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaPr(Si3O7)2 by Materials Project

NaPr(Si3O7)2 crystallizes in the orthorhombic Ibam 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 four shorter (2.39 Å) and four longer (2.81 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.68 Å) Na–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.83 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PrSiO5 by Materials Project

Na2PrSiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.96 Å. Pr4+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share corners with two equivalent PrO8 hexagonal bipyramids, corners with four equivalent SiO4 tetrahedra, edges with two equivalent PrO8 hexagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.43–2.59 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent PrO8 hexagonal bipyramids and an edgeedge with one PrO8 hexagonal bipyramid. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Pr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Pr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Pr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗