Materials Data on LiFe3P3O13 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1330432· OSTI ID:1330432

LiFe3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with five FeO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.94–2.39 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO5 square pyramids, 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 54°. There are a spread of Fe–O bond distances ranging from 1.95–2.18 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 53°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 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 two equivalent LiO5 square pyramids, corners with four PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 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 33°. There is three shorter (1.54 Å) and one 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, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 42–54°. 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, corners with three equivalent LiO5 square pyramids, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.55 Å) and one longer (1.56 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 distorted bent 150 degrees geometry to 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 Li, 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 Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li, 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: 1330432
• Report Number(s): mp-1013899
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O-P
LiFe3P3O13
crystal structure