cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205337
title: Materials Data on Sn(SO2)2 by Materials Project

description: Sn(SO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Sn(SO2)2 clusters. Sn4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.28–2.33 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a water-like geometry to two O2- atoms. Both S–O bond lengths are 1.53 Å. In the second S2+ site, S2+ is bonded in a water-like geometry to two O2- atoms. Both S–O bond lengths are 1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one S2+ atom.
DOI: 10.17188/1205338
title: Materials Data on Zn3(PO4)2 by Materials Project

description: Zn3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.45 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Zn2+ and one P5+ atom.
DOI: 10.17188/1205339
title: Materials Data on Tb5Br8 by Materials Project

description: Tb5Br8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to five Br atoms. There are four shorter (2.92 Å) and one longer (3.46 Å) Tb–Br bond lengths. In the second Tb site, Tb is bonded in a rectangular see-saw-like geometry to four Br atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Tb–Br bond lengths. In the third Tb site, Tb is bonded to six Br atoms to form edge-sharing TbBr6 octahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Tb–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to three Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.
DOI: 10.17188/1205340
title: Materials Data on Na14Al4O13 by Materials Project

description: Na14Al4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.68 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.44 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.82 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted octahedral geometry to four Na1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Al3+ atoms.
DOI: 10.17188/1205341
title: Materials Data on Ho(NiB)2 by Materials Project

description: Ho(NiB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Ho–B bond distances ranging from 2.69–2.88 Å. Ni+1.50+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.07 Å. B3- is bonded in a 8-coordinate geometry to three equivalent Ho3+, four equivalent Ni+1.50+, and one B3- atom. The B–B bond length is 1.74 Å.
DOI: 10.17188/1205342
title: Materials Data on Ca2As3 by Materials Project

description: Ca2As3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.05–3.34 Å. In the second Ca2+ site, Ca2+ is bonded to eight As+1.33- atoms to form a mixture of distorted face, edge, and corner-sharing CaAs8 hexagonal bipyramids. There are a spread of Ca–As bond distances ranging from 3.00–3.37 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to nine As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.03–3.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 3.07–3.23 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to ten As+1.33- atoms. There are a spread of Ca–As bond distances ranging from 2.95–3.47 Å. There are six inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and one As+1.33- atom. The As–As bond length is 2.54 Å. In the second As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to five Ca2+ and two As+1.33- atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) As–As bond lengths. In the third As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to six Ca2+ and two As+1.33- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) As–As bond lengths. In the fourth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and one As+1.33- atom. In the fifth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to five Ca2+ and two As+1.33- atoms. The As–As bond length is 2.51 Å. In the sixth As+1.33- site, As+1.33- is bonded in a 7-coordinate geometry to six Ca2+ and two As+1.33- atoms.
DOI: 10.17188/1205343
title: Materials Data on Y2Si2Rh by Materials Project

description: Y2RhSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to four equivalent Rh and six Si atoms. There are a spread of Y–Rh bond distances ranging from 3.06–3.15 Å. There are a spread of Y–Si bond distances ranging from 2.92–3.07 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to two equivalent Rh and six Si atoms. Both Y–Rh bond lengths are 3.26 Å. There are a spread of Y–Si bond distances ranging from 2.90–3.16 Å. Rh is bonded in a 4-coordinate geometry to six Y and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.45–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Y, three equivalent Rh, and one Si atom. The Si–Si bond length is 2.62 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Y, one Rh, and one Si atom. The Si–Si bond length is 2.56 Å.
DOI: 10.17188/1205344
title: Materials Data on K2(NbBr3)3 by Materials Project

description: K2(NbBr3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.25–3.93 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.61–2.89 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.62–2.84 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded to three equivalent K1+ and one Nb+2.33+ atom to form a mixture of edge and corner-sharing BrK3Nb tetrahedra. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms.
DOI: 10.17188/1205345
title: Materials Data on U(BO3)2 by Materials Project

description: UO2B2O4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules and four BO2 ribbons oriented in the (0, 1, 0) direction. In each BO2 ribbon, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom.
DOI: 10.17188/1205346
title: Materials Data on ZrP2S7 by Materials Project

description: ZrP2S7 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zr–S bond distances ranging from 2.64–2.87 Å. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1205347
title: Materials Data on Ta3SBr7 by Materials Project

description: Ta3SBr7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta3SBr7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing TaSBr5 octahedra. The Ta–S bond length is 2.41 Å. There are a spread of Ta–Br bond distances ranging from 2.56–2.84 Å. In the second Ta3+ site, Ta3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing TaSBr5 octahedra. The Ta–S bond length is 2.41 Å. There are a spread of Ta–Br bond distances ranging from 2.56–2.84 Å. S2- is bonded in a 3-coordinate geometry to three Ta3+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ta3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ta3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ta3+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Ta3+ atoms.
DOI: 10.17188/1205348
title: Materials Data on Ca4Nb2O9 by Materials Project

description: Ca4Nb2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.04 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ca–O bond distances ranging from 2.28–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.95 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three CaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.94–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three CaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Nb–O bond distances ranging from 1.92–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom.
DOI: 10.17188/1205349
title: Materials Data on Ce4B2N5 by Materials Project

description: Ce4B2N5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing CeN6 pentagonal pyramids. There are a spread of Ce–N bond distances ranging from 2.38–2.62 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.66 Å. B is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.75+ and one B atom. In the second N3- site, N3- is bonded to six Ce+3.75+ atoms to form edge-sharing NCe6 octahedra. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ce+3.75+ and one B atom.
DOI: 10.17188/1205350
title: Materials Data on SrAgBi by Materials Project

description: SrAgBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to six equivalent Ag and six equivalent Bi atoms to form a mixture of face and edge-sharing SrAg6Bi6 cuboctahedra. All Sr–Ag bond lengths are 3.61 Å. All Sr–Bi bond lengths are 3.61 Å. Ag is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Bi atoms. All Ag–Bi bond lengths are 2.86 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ag atoms.
DOI: 10.17188/1205352
title: Materials Data on TaCuS3 by Materials Project

description: CuTaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with four equivalent TaS6 octahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.30–2.75 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent TaS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent TaS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta5+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STa3Cu tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Cu1+ atom.
DOI: 10.17188/1205353
title: Materials Data on AsI5F6 by Materials Project

description: AsF6(I)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty hydriodic acid molecules and four AsF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1205354
title: Materials Data on Hf2Si4Ru3 by Materials Project

description: Hf2Ru3Si4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.75–3.30 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.69–2.92 Å. There are three inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.63 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded to six Si4- atoms to form distorted edge-sharing RuSi6 pentagonal pyramids. There are a spread of Ru–Si bond distances ranging from 2.43–2.68 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.45 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four Hf4+ and four Ru+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to four Hf4+ and four Ru+2.67+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four Hf4+, five Ru+2.67+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the fourth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Hf4+, four Ru+2.67+, and two Si4- atoms. The Si–Si bond length is 2.55 Å. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to four Hf4+, four Ru+2.67+, and one Si4- atom.
DOI: 10.17188/1205355
title: Materials Data on Sc5CCl8 by Materials Project

description: Sc5CCl8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Sc–C bond length is 2.22 Å. There are four shorter (2.55 Å) and one longer (2.99 Å) Sc–Cl bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to two equivalent C4- and four Cl1- atoms to form ScC2Cl4 octahedra that share corners with four ScC2Cl4 octahedra and edges with seven ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. Both Sc–C bond lengths are 2.34 Å. There are two shorter (2.60 Å) and two longer (2.71 Å) Sc–Cl bond lengths. In the third Sc+2.40+ site, Sc+2.40+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScCCl5 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are four shorter (2.54 Å) and two longer (2.58 Å) Sc–Cl bond lengths. C4- is bonded to six Sc+2.40+ atoms to form edge-sharing CSc6 octahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.40+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.40+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.40+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.40+ atoms.