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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb2H30C9(NCl3)3 by Materials Project

((CH3)3NH)3Sb2Cl9 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of six trimethylazanium molecules and one Sb2Cl9 sheet oriented in the (1, 0, 0) direction. In the Sb2Cl9 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl1- atoms to form distorted corner-sharing SbCl6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sb–Cl bond distances ranging from 2.43–3.28 Å. In the second Sb site, Sb is bonded to six Cl1- atoms to form distorted corner-sharing SbCl6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sb–Cl bond distances ranging from 2.44–3.43 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sb atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Sb atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the ninth Cl1- site, Cl1- is bonded in a distorted linear geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH18C3(NCl2)3 by Materials Project

(CH3NH3)6(SbCl5)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; twelve methylammonium molecules; and two SbCl5 ribbons oriented in the (0, 1, 0) direction. In each SbCl5 ribbon, Sb3- is bonded to six Cl1- atoms to form corner-sharing SbCl6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Sb–Cl bond distances ranging from 2.51–2.96 Å. There are five 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 bent 150 degrees geometry to two equivalent Sb3- atoms. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH16C4N2Cl5 by Materials Project

((CH3)2NH2)2SbCl5 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and four SbCl5 clusters. In each SbCl5 cluster, Sb3+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.43–2.90 Å. There are four 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H10C3NCl9 by Materials Project

CSbCl2CSbH4Cl(H2)4(CHCl)2CClCCl2SbHCl2SbCl2NHClNH2Cl(HCl)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one chloramine molecule, one chloramine molecule, one chlorine molecule, one chloromethane molecule, two chloromethane molecules, one dichloroantimony molecule, one dichloromethane molecule, two hydrochloric acid molecules, five hydrogen molecules, one CSbCl2 cluster, one CSbH4Cl cluster, and one SbHCl2 cluster. In the CSbCl2 cluster, C+1.33- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one Cl1- atom. The C–Sb bond length is 2.13 Å. The C–Cl bond length is 1.67 Å. Sb3+ is bonded in an L-shaped geometry to one C+1.33- and one Cl1- atom. The Sb–Cl bond length is 2.44 Å. There are two 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 C+1.33- atom. In the CSbH4Cl cluster, C+1.33- is bonded in a distorted tetrahedral geometry to three H1+ and one Cl1- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Cl bond length is 1.82 Å. Sb3+ is bonded in a distorted L-shaped geometry to one H1+ and one Cl1- atom. The Sb–H bond length is 1.73 Å. The Sb–Cl bond length is 2.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sb3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. Cl1- is bonded in a distorted single-bond geometry to one C+1.33- and one Sb3+ atom. In the SbHCl2 cluster, Sb3+ is bonded in a T-shaped geometry to one H1+ and two Cl1- atoms. The Sb–H bond length is 1.82 Å. There are one shorter (2.50 Å) and one longer (2.86 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Sb3+ atom. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH6C(NCl2)3 by Materials Project

CN3H6SbCl6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidinium molecules and four SbCl6 clusters. In two of the SbCl6 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In two of the SbCl6 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.41 Å) and two longer (2.43 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbHC3(NCl3)3 by Materials Project

C3H(NCl)3SbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four schembl11997375 molecules and four SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.38–2.48 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH32C8N4Cl7 by Materials Project

((CH3)2NH2)2C4N2H16ClSbCl6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, two C4N2H16Cl clusters, and two SbCl6 clusters. In each C4N2H16Cl cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 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 N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent H1+ atoms. 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 2.59–2.83 Å. There are three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbHC2NCl11 by Materials Project

C2NHCl5SbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2NHCl5 clusters and four SbCl6 clusters. In each C2NHCl5 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The C–N bond length is 1.49 Å. All C–Cl bond lengths are 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.31 Å. Both C–Cl bond lengths are 1.67 Å. N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH24C6(NCl2)3 by Materials Project

(CH3)3(CH3NH2)3SbCl4Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, six methane molecules, six methylammonium molecules, and two SbCl4 clusters. In each SbCl4 cluster, Sb3- is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.44–2.78 Å. There are four 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H24C6(NCl3)3 by Materials Project

((CH3)2NH2)3SbCl5SbCl4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of six dimethylazanium molecules, two SbCl4 clusters, and two SbCl5 clusters. In each SbCl4 cluster, Sb3- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.43–2.67 Å. There are four 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 each SbCl5 cluster, Sb3- is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.44–2.91 Å. There are five 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 2-coordinate geometry to one Sb3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH12C6(N3Cl2)3 by Materials Project

(C2N3H4)2C2N3H4ClSbCl5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight 2,3-dihydro-1h-1,2,4-triazole molecules; four C2N3H4Cl clusters; and two SbCl5 ribbons oriented in the (1, 0, 0) direction. In each C2N3H4Cl cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–H bond length is 1.09 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.09 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one C4+ and one N3- atom. The N–N bond length is 1.36 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one C4+, one N3-, and one H1+ atom. The N–H bond length is 1.07 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ 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 distorted linear geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.96 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a distorted single-bond geometry to one H1+ atom. In each SbCl5 ribbon, Sb3- is bonded to six Cl1- atoms to form corner-sharing SbCl6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–Cl bond distances ranging from 2.47–2.97 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate 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 linear geometry to two equivalent Sb3- atoms. 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.

36 MATERIALS SCIENCE↗