Materials Data on SbH15C2(N4Cl3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1710065· OSTI ID:1710065

CN4H8CN3H5CN4H7NH2CSbH8(N2Cl3)2SbCl6 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two aminoguanidinium molecules, two ammonia molecules, two guanidinium molecules, two CN4H8 clusters, two CSbH8(N2Cl3)2 clusters, and two SbCl6 clusters. In each CN4H8 cluster, C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There is two shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal non-coplanar geometry to one N+2.50- and three H1+ atoms. The N–N bond length is 1.41 Å. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. In the second N+2.50- site, N+2.50- is bonded in a distorted trigonal planar geometry to one C4+, one N+2.50-, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In each CSbH8(N2Cl3)2 cluster, C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.49–2.95 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.50- site, N+2.50- is bonded in a 3-coordinate geometry to one C4+, one N+2.50-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the fourth N+2.50- site, N+2.50- is bonded in a trigonal non-coplanar geometry to one N+2.50- and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- and one Cl1- atom. The H–Cl bond length is 1.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb3+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.54–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ 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: 1710065
• Report Number(s): mp-1221160
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-N-Sb
SbH15C2(N4Cl3)2
crystal structure