Materials Data on BaH8PtC4(NO)4 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1287259· OSTI ID:1287259

BaPtC4H8(NO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four N3- and six O2- atoms. There are two shorter (2.89 Å) and two longer (3.10 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.88–3.18 Å. Pt2+ is bonded in a distorted square co-planar geometry to four C2+ atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Pt–C bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Ba2+ and one C2+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Ba2+ and one C2+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ 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: 1287259
• Report Number(s): mp-720904
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-C-H-N-O-Pt
BaH8PtC4(NO)4
crystal structure