Materials Data on BaP3NO11 by Materials Project

Abstract

BaP3NO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one BaO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.91 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and an edgeedge with one BaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. N5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.18–1.75 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one P5+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.