Materials Data on FeP3(HO)6 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1715349· OSTI ID:1715349

FeP3(HO)6 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of three FeP3(HO)6 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Fe–O bond lengths are 2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Fe–O bond lengths are 2.03 Å. P+2.33+ is bonded to two H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.53 Å. There are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P+2.33+ 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: 1715349
• Report Number(s): mp-1200394
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-H-O-P
FeP3(HO)6
crystal structure