Materials Data on GaH9(NF)3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1715159· OSTI ID:1715159

GaH12(N2F)2GaH6(NF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two GaH12(N2F)2 clusters and two GaH6(NF2)2 clusters. In each GaH12(N2F)2 cluster, Ga3+ is bonded in an octahedral geometry to four N3- and two equivalent F1- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Ga–N bond lengths. Both Ga–F bond lengths are 1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. F1- is bonded in a single-bond geometry to one Ga3+ atom. In each GaH6(NF2)2 cluster, Ga3+ is bonded in an octahedral geometry to two equivalent N3- and four F1- atoms. Both Ga–N bond lengths are 2.04 Å. There is two shorter (1.95 Å) and two longer (1.98 Å) Ga–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ga3+ 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: 1715159
• Report Number(s): mp-1201190
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Ga-H-N
GaH9(NF)3
crystal structure