Materials Data on Na5Pr4Ge4O16F by Materials Project

Abstract

Na5Pr4Ge4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.41–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.61 Å) and four longer (3.06 Å) Na–O bond lengths. Both Na–F bond lengths are 2.88 Å. Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.37–2.65 Å. The Pr–F bond length is 2.65 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two equivalent Pr3+, one Ge4+, and one F1- atom. The O–F bond length is 2.94 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Pr3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Pr3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Pr3+, one Ge4+, and one F1- atom. The O–F bond length is 2.74 Å. F1- is bonded in a 6-coordinate geometry to two equivalent Na1+, four equivalent Pr3+, and eight O2- atoms.