Materials Data on Co7B24(H3O23)2 by Materials Project

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

DOI:https://doi.org/10.17188/1732497· OSTI ID:1732497

Co7B24(H3O23)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded to six O 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 42°. There are a spread of Co–O bond distances ranging from 2.14–2.30 Å. In the second Co site, Co is bonded to six O 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 42°. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. In the third Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with eight BO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.03 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with twelve BO4 tetrahedra. There are four shorter (2.11 Å) and two longer (2.41 Å) Co–O bond lengths. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CoO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the second B site, B is bonded to four O 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 1.42–1.55 Å. In the third B site, B is bonded to four O 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 58–62°. There are a spread of B–O bond distances ranging from 1.45–1.59 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two CoO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with two BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with five BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the sixth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, 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 1.43–1.52 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Co and two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Co and two equivalent H atoms. In the third O site, O is bonded in a trigonal planar geometry to one Co and two equivalent B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Co and two equivalent B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Co and two equivalent B atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent B and one H atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Co and two equivalent B atoms. In the eighth O site, O is bonded in a trigonal planar geometry to one Co and two equivalent B atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Co and two B atoms. In the tenth O site, O is bonded to one Co, two equivalent B, and one H atom to form a mixture of distorted edge and corner-sharing OCoB2H tetrahedra. In the eleventh O site, O is bonded in a trigonal planar geometry to three B atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Co and two B atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Co and two B atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Co and two B atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three B 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: 1732497
• Report Number(s): mp-1197918
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Co-H-O
Co7B24(H3O23)2
crystal structure