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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaH8PtC4(NO)4 by Materials Project

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 (2.95 Å) and two longer (3.05 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.87–2.93 Å. Pt2+ is bonded in a distorted square co-planar geometry to four C2+ atoms. All Pt–C bond lengths are 1.99 Å. 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 single-bond geometry to one Ba2+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH8PtC4(NO)4 by Materials Project

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.

36 MATERIALS SCIENCE↗