Materials Data on Na3Fe2P2O8F3 by Materials Project
Na3Fe2P2O8F3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.41 Å) and two longer (2.64 Å) Na–O bond lengths. There are two shorter (2.44 Å) and one longer (2.63 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.43 Å) and two longer (2.59 Å) Na–O bond lengths. There are one shorter (2.32 Å) and two longer (2.51 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.43 Å) and two longer (2.55 Å) Na–O bond lengths. There are two shorter (2.48 Å) and one longer (2.58 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.43 Å) and two longer (2.54 Å) Na–O bond lengths. There are one shorter (2.37 Å) and two longer (2.45 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.37 Å) and two longer (2.57 Å) Na–O bond lengths. There are two shorter (2.45 Å) and one longer (2.61 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.44 Å) and two longer (2.66 Å) Na–O bond lengths. There are two shorter (2.48 Å) and one longer (2.62 Å) Na–F bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two F1- 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 3°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. There is one shorter (1.95 Å) and one longer (2.03 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- and two F1- 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 4°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. There is one shorter (1.95 Å) and one longer (2.04 Å) Fe–F bond length. 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 four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Fe3+ atoms.