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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SbCl5 by Materials Project

SbCl5 is beta Sn-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two SbCl5 clusters. Sb5+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are three shorter (2.33 Å) and two longer (2.38 Å) Sb–Cl bond lengths. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCl5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SbCl5 by Materials Project

K2SbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.74 Å. In the second K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with two equivalent KCl7 pentagonal bipyramids, corners with three equivalent SbCl5 square pyramids, an edgeedge with one KCl7 pentagonal bipyramid, and edges with two equivalent SbCl5 square pyramids. There are a spread of K–Cl bond distances ranging from 3.21–3.40 Å. Sb3+ is bonded to five Cl1- atoms to form SbCl5 square pyramids that share corners with three equivalent KCl7 pentagonal bipyramids and edges with two equivalent KCl7 pentagonal bipyramids. There are a spread of Sb–Cl bond distances ranging from 2.43–2.75 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded to three K1+ and one Sb3+ atom to form distorted ClK3Sb tetrahedra that share corners with five equivalent ClK4Sb trigonal bipyramids, an edgeedge with one ClK3Sb tetrahedra, and an edgeedge with one ClK4Sb trigonal bipyramid. In the third Cl1- site, Cl1- is bonded to four K1+ and one Sb3+ atom to form distorted ClK4Sb trigonal bipyramids that share corners with five equivalent ClK3Sb tetrahedra, corners with two equivalent ClK4Sb trigonal bipyramids, an edgeedge with one ClK3Sb tetrahedra, and an edgeedge with one ClK4Sb trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom.

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 SbS4N4Cl5 by Materials Project

(NS)4SbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane 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 2.39–2.42 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 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 SbCNCl5 by Materials Project

CNSbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and four SbCl5 clusters. In each SbCl5 cluster, Sb5+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.32–2.38 Å. There are five 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.

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 CsSbC6Cl5 by Materials Project

CsSbCl5(C)6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two benzene molecules and one CsSbCl5 sheet oriented in the (0, 0, 1) direction. In the CsSbCl5 sheet, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with four equivalent SbCl5 square pyramids. There are a spread of Cs–Cl bond distances ranging from 3.71–3.77 Å. Sb3+ is bonded to five Cl1- atoms to form SbCl5 square pyramids that share faces with four equivalent CsCl12 cuboctahedra. There are four shorter (2.44 Å) and one longer (2.50 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbN2Cl5 by Materials Project

N2SbCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SbCl5 clusters. In each SbCl5 cluster, Sb3+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.33–2.37 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 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↗