Materials Data on Ba5Co4PtClO13 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1652787· OSTI ID:1652787

Ba5Co4PtO13Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five 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 2.66–2.95 Å. The Ba–Cl bond length is 3.03 Å. In the second 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 2.70–2.99 Å. The Ba–Cl bond length is 3.03 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 three equivalent BaO12 cuboctahedra, edges with six equivalent BaCl3O9 cuboctahedra, edges with six CoO4 tetrahedra, a faceface with one CoO6 octahedra, and a faceface with one PtO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.37 Å. There are two shorter (3.35 Å) and one longer (3.36 Å) Ba–Cl bond lengths. In the fourth 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 PtO6 octahedra, faces with six CoO6 octahedra, and a faceface with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ba–O bond distances ranging from 2.91–3.22 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.95 Å. There are four 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 octahedra tilt angles range from 11–12°. There is two shorter (1.81 Å) and two longer (1.88 Å) Co–O bond length. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent PtO6 octahedra, a cornercorner with one CoO4 tetrahedra, and edges with three equivalent BaCl3O9 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.84 Å) and three longer (1.85 Å) Co–O bond length. In the third Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, faces with four BaCl3O9 cuboctahedra, and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.13 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share faces with three equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and a faceface with one PtO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.07 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO4 tetrahedra, a faceface with one BaCl3O9 cuboctahedra, and a faceface with one CoO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.05 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+2.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+2.75+ atoms. In the third O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two Co+2.75+, and three equivalent Cl1- atoms. There are one shorter (3.35 Å) and two longer (3.36 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+2.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Co+2.75+, and one Pt6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Co+2.75+, and one Pt6+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Co+2.75+, and one Pt6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Co+2.75+, and one Pt6+ atom. 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: 1652787
• Report Number(s): mp-1228609
• Country of Publication: United States
• Language: English

Related Subjects

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