Materials Data on BaMnPClO4F by Materials Project

Abstract

BaMnPO4ClF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four O2-, three equivalent Cl1-, and three equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.93 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.28 Å. There are a spread of Ba–F bond distances ranging from 2.76–2.81 Å. Mn3+ is bonded to four O2-, one Cl1-, and one F1- atom to form distorted MnClO4F octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. The Mn–Cl bond length is 2.67 Å. The Mn–F bond length is 2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnClO4F octahedra. The corner-sharing octahedra tilt angles range from 33–53°. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted 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 one Ba2+, one Mn3+, and one P5+ atom. Cl1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mn3+ atom. F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Mn3+ atom.