Materials Data on FeP2O7 by Materials Project

Dataset · Tue Jul 18 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1205907· OSTI ID:1205907

FeP2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–49°. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a linear geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to 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: 1205907
• Report Number(s): mp-31793
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-O-P
FeP2O7
crystal structure