Materials Data on NaNdPCO7 by Materials Project
NaNdCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.29–3.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.29 Å) C–O bond length. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, two equivalent Nd, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Na, one Nd, and one P atom.