Materials Data on CaPNO11 by Materials Project

Abstract

CaPO9NO2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two nitrous acid molecules and one CaPO9 sheet oriented in the (0, 0, 1) direction. In the CaPO9 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.14–3.07 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.49–1.81 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ca and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom.