Materials Data on NaPr3Ge4O13 by Materials Project

Abstract

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.