Materials Data on Co3B11HO20 by Materials Project

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

DOI:https://doi.org/10.17188/1699353· OSTI ID:1699353

Co3B11HO20 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with ten BO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 2.07–2.22 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with twelve BO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Co–O bond distances ranging from 2.13–2.58 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with ten BO4 tetrahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Co–O bond distances ranging from 2.01–2.21 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with ten BO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 2.07–2.13 Å. In the sixth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.57 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two CoO6 octahedra and corners with five BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CoO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CoO6 octahedra and corners with five BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with six BO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with six BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with six BO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CoO6 octahedra and corners with five BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CoO6 octahedra, corners with three BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of B–O bond distances ranging from 1.44–1.61 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two CoO6 octahedra and corners with five BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with seven BO4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of B–O bond distances ranging from 1.41–1.54 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three BO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of B–O bond distances ranging from 1.42–1.69 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Co2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two equivalent B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two equivalent B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, two B3+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+ and three B3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two equivalent B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ 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: 1699353
• Report Number(s): mp-1199160
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Co-H-O
Co3B11HO20
crystal structure