Materials Data on NaFe3P3O13 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1406103· OSTI ID:1406103

NaFe3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.73 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.90–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. 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 FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two 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 linear geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1406103
• Report Number(s): mp-1040459
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Na-O-P
NaFe3P3O13
crystal structure