DOI: 10.17188/1679010
title: Materials Data on Na8Fe6P6(O8F3)3 by Materials Project

description: Na8Fe6P6(O8F3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to four O and three F atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.36–2.54 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to four O and three F atoms. There are two shorter (2.58 Å) and two longer (2.59 Å) Na–O bond lengths. There are two shorter (2.41 Å) and one longer (2.64 Å) Na–F bond lengths. In the third Na site, Na is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. There are a spread of Na–F bond distances ranging from 2.49–2.57 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.01 Å) and two longer (2.07 Å) Fe–O bond lengths. There is one shorter (1.90 Å) and one longer (2.03 Å) Fe–F bond length. In the second Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.01 Å. There are one shorter (1.96 Å) and one longer (2.04 Å) Fe–F bond lengths. In the third Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.00 Å) and two longer (2.04 Å) Fe–O bond lengths. There is one shorter (1.95 Å) and one longer (2.04 Å) Fe–F bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. All P–O bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. There are five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Na and one Fe atom. In the second F site, F is bonded in a 4-coordinate geometry to three Na and one Fe atom. In the third F site, F is bonded in a distorted square pyramidal geometry to three Na and two Fe atoms. In the fourth F site, F is bonded in a square co-planar geometry to two equivalent Na and two equivalent Fe atoms. In the fifth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one Fe atom.