Materials Data on Na3PrV2O8 by Materials Project

Abstract

Na3PrV2O8 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six 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 2.33–2.92 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 2.30–2.97 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. In the fourth 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 2.30–2.67 Å. In the fifth 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 2.36–2.93 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.61 Å. There are two 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 2.38–2.69 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 2.39–2.66 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–40°. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–40°. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one V5+ atom to form distorted corner-sharing ONa3V tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Pr3+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pr3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Pr3+, and one V5+ atom. In the fifth O2- site, O2- is bonded to two Na1+, one Pr3+, and one V5+ atom to form distorted corner-sharing ONa2PrV tetrahedra. In the sixth O2- site, O2- is bonded to three Na1+ and one V5+ atom to form distorted corner-sharing ONa3V tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Pr3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pr3+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Pr3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Pr3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Pr3+, and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pr3+, and one V5+ atom.