Materials Data on Na2MnP2O7F3 by Materials Project

Abstract

Na2MnP2O7F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and four F1- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.09 Å. There are a spread of Na–F bond distances ranging from 2.50–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.59 Å. There are a spread of Na–F bond distances ranging from 2.66–2.95 Å. Mn7+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO3F tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. Both Mn–F bond lengths are 1.86 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.48–1.56 Å. The P–F bond length is 1.58 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn7+, and one P4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mn7+, and one P4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one P4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Mn7+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Na1+ and one Mn7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Na1+ and one P4+ atom.