Materials Data on Co5P4H8(O8F)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1708133· OSTI ID:1708133

Co5P4H8(O8F)2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are three inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded to five O2- and one F1- atom to form distorted CoO5F octahedra that share corners with two CoO4F2 octahedra, corners with four PHO3 tetrahedra, and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Co–O bond distances ranging from 1.66–2.17 Å. The Co–F bond length is 2.17 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with four CoO5F octahedra and corners with four equivalent PHO3 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There is two shorter (1.90 Å) and two longer (2.03 Å) Co–O bond length. Both Co–F bond lengths are 2.06 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with two CoO5F octahedra, corners with four PHO3 tetrahedra, and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Co–O bond distances ranging from 2.02–2.17 Å. The Co–F bond length is 2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four CoO5F octahedra. The corner-sharing octahedra tilt angles range from 35–61°. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six CoO5F octahedra. The corner-sharing octahedra tilt angles range from 44–62°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+1.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.20+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+1.20+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+1.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+1.20+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Co+1.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+1.20+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to three Co+1.20+ atoms.

• 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: 1708133
• Report Number(s): mp-1214356
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-F-H-O-P
Co5P4H8(O8F)2
crystal structure