Materials Data on Ba5Co4PtClO13 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1733852· OSTI ID:1733852

Ba5Co4PtO13Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.68–2.98 Å. The Ba–Cl bond length is 3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaCl3O9 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, faces with three equivalent PtO6 octahedra, and a faceface with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.92–3.30 Å. In the third Ba2+ site, Ba2+ is bonded to nine O2- and three equivalent Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent BaCl3O9 cuboctahedra, edges with six equivalent CoO4 tetrahedra, and faces with two equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.40 Å. There are two shorter (3.36 Å) and one longer (3.38 Å) Ba–Cl bond lengths. There are two inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with three equivalent BaCl3O9 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There is two shorter (1.83 Å) and two longer (1.84 Å) Co–O bond length. In the second Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO4 tetrahedra, faces with four BaCl3O9 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.12 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent CoO6 octahedra. All Pt–O bond lengths are 2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+2.75+ atoms. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two equivalent Co+2.75+, and three equivalent Cl1- atoms. There are one shorter (3.36 Å) and two longer (3.37 Å) O–Cl bond lengths. In the third O2- site, O2- is bonded to four Ba2+, one Co+2.75+, and one Pt6+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4CoPt octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O2- site, O2- is bonded to four Ba2+, one Co+2.75+, and one Pt6+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4CoPt octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+2.75+ atoms. Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- 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: 1733852
• Report Number(s): mp-1228254
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cl-Co-O-Pt
Ba5Co4PtClO13
crystal structure