Materials Data on FeB2P2(HO4)3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743464· OSTI ID:1743464

FeB2P2(HO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are two shorter (1.96 Å) and four longer (2.04 Å) Fe–O bond lengths. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of B–O bond distances ranging from 1.44–1.58 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.32 Å. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one B and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one B and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Fe, one B, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe, one P, and one H atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B 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: 1743464
• Report Number(s): mp-1202257
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Fe-H-O-P
FeB2P2(HO4)3
crystal structure