Materials Data on BaMnP(O2F)2 by Materials Project

Abstract

BaMnP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.14 Å. There are a spread of Ba–F bond distances ranging from 2.61–2.81 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (1.93 Å) and two longer (2.08 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.08 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (1.92 Å) and two longer (2.10 Å) Mn–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Mn3+ atom.