Materials Data on CaFeBP2(HO5)2 by Materials Project

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

DOI:https://doi.org/10.17188/1677948· OSTI ID:1677948

CaFeBP2(HO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ca–O bond distances ranging from 2.41–2.62 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CaO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one CaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent FeO6 octahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one CaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ 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: 1677948
• Report Number(s): mp-1199046
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ca-Fe-H-O-P
CaFeBP2(HO5)2
crystal structure