Materials Data on Na3PCO11 by Materials Project

Abstract

Na3CPO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.87 Å. In the third Na site, Na is bonded to five O atoms to form a mixture of distorted edge and corner-sharing NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 73°. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.17 Å. P is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one C atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Na atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a distorted trigonal pyramidal geometry to three Na and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom.