Materials Data on BaNa3PCO7 by Materials Project

Abstract

Na3BaCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.26–2.72 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 2.43–2.87 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.13 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.32 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–60°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ba2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Ba2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, two equivalent Ba2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ba2+, and one P5+ atom.