cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202788
title: Materials Data on Pt(SCl3)2 by Materials Project

description: PtCl2(SCl2)2 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one platinum(ii) chloride molecule and two sulfur dichloride molecules.
DOI: 10.17188/1202789
title: Materials Data on Gd2CI by Materials Project

description: Gd2CI is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to three equivalent C and three equivalent I atoms. All Gd–C bond lengths are 2.55 Å. All Gd–I bond lengths are 3.31 Å. C is bonded to six equivalent Gd atoms to form edge-sharing CGd6 octahedra. I is bonded in a 6-coordinate geometry to six equivalent Gd atoms.
DOI: 10.17188/1202793
title: Materials Data on K6Sn3As5 by Materials Project

description: K6Sn3As5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share a cornercorner with one SnAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, an edgeedge with one SnAs4 tetrahedra, and edges with three equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.39–3.67 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.53–3.77 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.34–3.73 Å. In the fourth K1+ site, K1+ is bonded in a square co-planar geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.46–3.64 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. All K–As bond lengths are 3.59 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.69 Å) and one longer (2.71 Å) Sn–As bond lengths. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.74 Å) and one longer (2.77 Å) Sn–As bond lengths. In the third Sn3+ site, Sn3+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with two equivalent KAs5 trigonal bipyramids, an edgeedge with one SnAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are two shorter (2.64 Å) and two longer (2.71 Å) Sn–As bond lengths. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six K1+ and two Sn3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to six K1+ and two Sn3+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn3+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn3+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to seven K1+ and two equivalent Sn3+ atoms.
DOI: 10.17188/1202794
title: Materials Data on Ag25(BiO6)3 by Materials Project

description: Ag25(BiO6)3 is Potassium Silver Cyanide-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.21 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ag–O bond lengths are 2.58 Å. In the fifth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.11 Å. There are two inequivalent Bi+3.67+ sites. In the first Bi+3.67+ site, Bi+3.67+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.20 Å. In the second Bi+3.67+ site, Bi+3.67+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.46 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Bi+3.67+ atom. In the second O2- site, O2- is bonded to three Ag1+ and one Bi+3.67+ atom to form distorted corner-sharing OAg3Bi tetrahedra. In the third O2- site, O2- is bonded to three Ag1+ and one Bi+3.67+ atom to form corner-sharing OAg3Bi tetrahedra.
DOI: 10.17188/1202795
title: Materials Data on Ce(CrB3)2 by Materials Project

description: CeCr2B6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to sixteen B2- atoms. There are a spread of Ce–B bond distances ranging from 2.80–2.97 Å. Cr+4.50+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are two shorter (2.12 Å) and eight longer (2.21 Å) Cr–B bond lengths. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent Ce3+, four equivalent Cr+4.50+, and three B2- atoms. There is two shorter (1.75 Å) and one longer (1.86 Å) B–B bond length. In the second B2- site, B2- is bonded in a 6-coordinate geometry to three equivalent Ce3+, three equivalent Cr+4.50+, and three B2- atoms. Both B–B bond lengths are 1.78 Å.
DOI: 10.17188/1202796
title: Materials Data on In7Cl9 by Materials Project

description: In7Cl9 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent In+1.29+ sites. In the first In+1.29+ site, In+1.29+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.91–3.26 Å. In the second In+1.29+ site, In+1.29+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All In–Cl bond lengths are 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent In+1.29+ atoms. In the second Cl1- site, Cl1- is bonded in an octahedral geometry to six equivalent In+1.29+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three In+1.29+ atoms.
DOI: 10.17188/1202797
title: Materials Data on V6C5 by Materials Project

description: V6C5 crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing VC5 square pyramids. There are a spread of V–C bond distances ranging from 1.97–2.13 Å. In the second V+3.33+ site, V+3.33+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing VC5 square pyramids. There are a spread of V–C bond distances ranging from 1.98–2.13 Å. In the third V+3.33+ site, V+3.33+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing VC5 square pyramids. There are a spread of V–C bond distances ranging from 1.92–2.09 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+3.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. In the second C4- site, C4- is bonded to six V+3.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third C4- site, C4- is bonded to six V+3.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. In the fourth C4- site, C4- is bonded to six V+3.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the fifth C4- site, C4- is bonded to six V+3.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°.
DOI: 10.17188/1202798
title: Materials Data on Sc3C4 by Materials Project

description: Sc3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Sc–C bond distances ranging from 2.17–2.68 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to seven C2- atoms to form distorted ScC7 pentagonal bipyramids that share a cornercorner with one ScC6 octahedra, corners with two equivalent ScC7 pentagonal bipyramids, edges with three ScC6 octahedra, edges with two equivalent ScC7 pentagonal bipyramids, and faces with two equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sc–C bond distances ranging from 2.31–2.53 Å. In the third Sc+2.67+ site, Sc+2.67+ is bonded to six C2- atoms to form ScC6 octahedra that share a cornercorner with one ScC6 octahedra and edges with four equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–C bond distances ranging from 2.18–2.44 Å. In the fourth Sc+2.67+ site, Sc+2.67+ is bonded to six C2- atoms to form ScC6 octahedra that share corners with two equivalent ScC6 octahedra, corners with four equivalent ScC7 pentagonal bipyramids, and edges with four equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.42 Å) Sc–C bond lengths. There are seven inequivalent C2- sites. In the first C2- site, C2- is bonded to six Sc+2.67+ atoms to form CSc6 octahedra that share corners with nine CSc6 octahedra and edges with eight CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–83°. In the second C2- site, C2- is bonded to five Sc+2.67+ and one C2- atom to form a mixture of edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 2–83°. The C–C bond length is 1.35 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five Sc+2.67+ and one C2- atom. The C–C bond length is 1.29 Å. In the fourth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both C–Sc bond lengths are 2.17 Å. In the sixth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of C–Sc bond distances ranging from 2.17–2.42 Å. In the seventh C2- site, C2- is bonded in a 2-coordinate geometry to four equivalent Sc+2.67+ and two equivalent C2- atoms.
DOI: 10.17188/1202799
title: Materials Data on Zr6CoCl15 by Materials Project

description: Co(Zr2Cl5)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two cobalt molecules and two Zr2Cl5 frameworks. In each Zr2Cl5 framework, Zr+2.33+ is bonded to five Cl1- atoms to form corner-sharing ZrCl5 square pyramids. There are four shorter (2.56 Å) and one longer (2.72 Å) Zr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Zr+2.33+ atoms.
DOI: 10.17188/1202800
title: Materials Data on Pr4RuI5 by Materials Project

description: Pr4RuI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Pr–Ru bond length is 2.69 Å. There are a spread of Pr–I bond distances ranging from 3.26–3.61 Å. In the second Pr site, Pr is bonded to two equivalent Ru and four I atoms to form a mixture of edge and corner-sharing PrRu2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Ru bond lengths are 2.93 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.47 Å. Ru is bonded to six Pr atoms to form edge-sharing RuPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a square co-planar geometry to four equivalent Pr atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.
DOI: 10.17188/1202801
title: Materials Data on K2(CuTe)5 by Materials Project

description: K2(CuTe)5 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.78 Å. There are three inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.60 Å) Cu–Te bond lengths. In the second Cu+1.60+ site, Cu+1.60+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.66 Å) Cu–Te bond lengths. In the third Cu+1.60+ site, Cu+1.60+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.65–2.74 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Cu+1.60+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Cu+1.60+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Cu+1.60+ atoms.
DOI: 10.17188/1202802
title: Materials Data on In2Si2O7 by Materials Project

description: In2Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent InO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.15–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent InO6 pentagonal pyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Si4+ atom.
DOI: 10.17188/1202804
title: Materials Data on CuSe3Br by Materials Project

description: CuBrSe3 crystallizes in the orthorhombic Pmna space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two CuSe3 ribbons oriented in the (0, 0, 1) direction. In each CuSe3 ribbon, Cu1+ is bonded in a water-like geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.39 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Cu1+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Se2- atoms.
DOI: 10.17188/1202805
title: Materials Data on Ca4Ni3C5 by Materials Project

description: Ca4Ni3C5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five C+2.80- atoms. There are a spread of Ca–C bond distances ranging from 2.55–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five C+2.80- atoms. There are a spread of Ca–C bond distances ranging from 2.56–2.78 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a linear geometry to two C+2.80- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Ni–C bond length. In the second Ni2+ site, Ni2+ is bonded in a linear geometry to two equivalent C+2.80- atoms. Both Ni–C bond lengths are 1.88 Å. There are three inequivalent C+2.80- sites. In the first C+2.80- site, C+2.80- is bonded in a 6-coordinate geometry to four Ca2+, one Ni2+, and one C+2.80- atom. The C–C bond length is 1.30 Å. In the second C+2.80- site, C+2.80- is bonded to two equivalent Ca2+ and four Ni2+ atoms to form corner-sharing CCa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third C+2.80- site, C+2.80- is bonded to five Ca2+ and one C+2.80- atom to form distorted CCa5C octahedra that share corners with two equivalent CCa2Ni4 octahedra and edges with four equivalent CCa5C octahedra. The corner-sharing octahedral tilt angles are 64°.
DOI: 10.17188/1202807
title: Materials Data on Y4OsBr4 by Materials Project

description: Y4OsBr4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge, face, and corner-sharing YOs2Br4 pentagonal pyramids. There are one shorter (2.91 Å) and one longer (2.92 Å) Y–Os bond lengths. There are a spread of Y–Br bond distances ranging from 2.99–3.19 Å. In the second Y site, Y is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge, face, and corner-sharing YOs2Br4 pentagonal pyramids. There are one shorter (2.91 Å) and one longer (2.92 Å) Y–Os bond lengths. There are a spread of Y–Br bond distances ranging from 2.97–3.17 Å. Os is bonded in a 8-coordinate geometry to eight Y atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four Y atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to four Y atoms.
DOI: 10.17188/1202808
title: Materials Data on Nb2Te6I by Materials Project

description: Nb2Te6I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Nb2Te6I sheets oriented in the (0, 1, 0) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Nb–Te bond distances ranging from 2.84–3.05 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a 7-coordinate geometry to six Te1- and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.75–3.00 Å. The Nb–I bond length is 2.89 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to three Nb+3.50+, one Te1-, and two equivalent I1- atoms. The Te–Te bond length is 2.82 Å. There are one shorter (3.62 Å) and one longer (3.86 Å) Te–I bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to two Nb+3.50+ and one Te1- atom. In the third Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Nb+3.50+ atoms. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Nb+3.50+ and one I1- atom. The Te–I bond length is 3.34 Å. In the fifth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Nb+3.50+ atoms. In the sixth Te1- site, Te1- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. I1- is bonded in a 1-coordinate geometry to one Nb+3.50+ and three Te1- atoms.
DOI: 10.17188/1202809
title: Materials Data on Pr3RuI3 by Materials Project

description: Pr3I3Ru crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ru and four I atoms to form distorted PrRu2I4 octahedra that share corners with four equivalent PrRu3I3 octahedra and edges with eight PrRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. Both Pr–Ru bond lengths are 2.88 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.54 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Pr–Ru bond length is 2.67 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.65 Å. In the third Pr site, Pr is bonded to three equivalent Ru and three I atoms to form a mixture of distorted edge and corner-sharing PrRu3I3 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are one shorter (2.90 Å) and two longer (2.91 Å) Pr–Ru bond lengths. There are one shorter (3.51 Å) and two longer (3.59 Å) Pr–I bond lengths. Ru is bonded to six Pr atoms to form RuPr6 octahedra that share corners with four equivalent IPr5 square pyramids, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded to five Pr atoms to form distorted IPr5 square pyramids that share corners with four equivalent RuPr6 octahedra, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°.
DOI: 10.17188/1202810
title: Materials Data on Y3RuI3 by Materials Project

description: Y3RuI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ru and three I atoms to form distorted edge-sharing YRu3I3 octahedra. There are two shorter (2.74 Å) and one longer (2.84 Å) Y–Ru bond lengths. There are one shorter (3.29 Å) and two longer (3.37 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.13–3.60 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ru and four I atoms. Both Y–Ru bond lengths are 2.80 Å. There are a spread of Y–I bond distances ranging from 3.26–3.52 Å. Ru is bonded to six Y atoms to form distorted edge-sharing RuY6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the third I site, I is bonded in a 5-coordinate geometry to five Y atoms.