Materials Data on SmCo(BO2)5 by Materials Project

Dataset · Fri Nov 15 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1194525· OSTI ID:1194525

SmCo(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.94 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three BO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two BO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.07–2.30 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and an edgeedge with one CoO6 octahedra. There is one shorter (1.47 Å) and three longer (1.49 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+, one Co2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sm3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+, one Co2+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+, two equivalent Co2+, and one B3+ 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: 1194525
• Report Number(s): mp-19489
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Co-O-Sm
SmCo(BO2)5
crystal structure