DOI: 10.17188/1747072
title: Materials Data on Na5FeP2(O4F)2 by Materials Project

description: Na5FeP2(O4F)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. The Na–F bond length is 2.68 Å. In the second Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share a cornercorner with one NaO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NaO4F2 octahedra, and edges with two FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Na–O bond distances ranging from 2.30–2.43 Å. There are one shorter (2.40 Å) and one longer (2.44 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with two NaO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–79°. There are a spread of Na–O bond distances ranging from 2.29–2.48 Å. There are one shorter (2.35 Å) and one longer (2.48 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one FeO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NaO4F2 octahedra, and an edgeedge with one FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Na–O bond distances ranging from 2.33–2.82 Å. There are one shorter (2.24 Å) and one longer (2.34 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.37 Å. There are one shorter (2.78 Å) and one longer (2.86 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.96 Å. There are one shorter (2.22 Å) and one longer (2.28 Å) Na–F bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.98 Å. There are one shorter (2.49 Å) and one longer (2.65 Å) Na–F bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. There are one shorter (2.29 Å) and one longer (2.86 Å) Na–F bond lengths. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. There are one shorter (2.28 Å) and one longer (2.71 Å) Na–F bond lengths. In the tenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. There are one shorter (2.50 Å) and one longer (2.60 Å) Na–F bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent NaO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.99 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.99 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with four PO4 tetrahedra and edges with two NaO4F2 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with four PO4 tetrahedra and edges with four NaO4F2 octahedra. There are two shorter (2.02 Å) and two longer (2.03 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.01 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO4F2 octahedra and corners with three NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO4F2 octahedra and corners with four NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There is two shorter (1.53 Å) and two longer (1.58 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 two NaO4F2 octahedra and corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO4F2 octahedra and corners with three NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–83°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two 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 distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ 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. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like 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 6-coordinate geometry to five Na1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 6-coordinate geometry to five Na1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to five Na1+ and one Fe3+ atom.