cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202702
title: Materials Data on Ga3Te3I by Materials Project

description: Ga3Te3I crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Ga3Te3I ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded to three Te2- and one I1- atom to form corner-sharing GaTe3I tetrahedra. There are one shorter (2.68 Å) and two longer (2.70 Å) Ga–Te bond lengths. The Ga–I bond length is 2.57 Å. In the second Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Ga–Te bond lengths. In the third Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.70 Å) and two longer (2.71 Å) Ga–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.33+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.33+ atoms. I1- is bonded in a single-bond geometry to one Ga+2.33+ atom.
DOI: 10.17188/1202703
title: Materials Data on CaTl by Materials Project

description: CaTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ca–Tl bond lengths are 3.38 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1202704
title: Materials Data on CsAgCl3 by Materials Project

description: CsAgCl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight AgCl6 octahedra. There are four shorter (3.70 Å) and eight longer (3.81 Å) Cs–Cl bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.42 Å) and four longer (2.78 Å) Ag–Cl bond lengths. In the second Ag2+ site, Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (3.14 Å) Ag–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two Ag2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Ag2+ atoms.
DOI: 10.17188/1202705
title: Materials Data on ThTa2O7 by Materials Project

description: ThTa2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.40–2.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.21 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Th4+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Th4+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTh3Ta tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Th4+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Ta5+ atoms.
DOI: 10.17188/1202706
title: Materials Data on Na(LiSi2)3 by Materials Project

description: Na(LiSi2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to four Li and eight Si atoms. There are two shorter (3.08 Å) and two longer (3.12 Å) Na–Li bond lengths. There are a spread of Na–Si bond distances ranging from 3.13–3.32 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two equivalent Na and five Si atoms. There are a spread of Li–Si bond distances ranging from 2.68–2.96 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Na and six Si atoms. There are a spread of Li–Si bond distances ranging from 2.55–2.94 Å. In the third Li site, Li is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Li–Si bond distances ranging from 2.62–3.06 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Li and four Si atoms. There are three shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Li, and four Si atoms. There are two shorter (2.39 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Li, and four Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Na, five Li, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three Li, and three Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three equivalent Li, and three Si atoms.
DOI: 10.17188/1202707
title: Materials Data on LiBPt3 by Materials Project

description: LiPt3B crystallizes in the hexagonal P-62m space group. The structure is one-dimensional and consists of three lithium molecules and three Pt3B ribbons oriented in the (0, 0, 1) direction. In each Pt3B ribbon, Pt+0.67+ is bonded in an L-shaped geometry to two equivalent B3- atoms. Both Pt–B bond lengths are 2.17 Å. B3- is bonded to six equivalent Pt+0.67+ atoms to form distorted face-sharing BPt6 pentagonal pyramids.
DOI: 10.17188/1202708
title: Materials Data on NaBPt3 by Materials Project

description: NaPt3B crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Na ribbon oriented in the (0, 0, 1) direction and one Pt3B sheet oriented in the (0, 0, 1) direction. In the Na ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted linear geometry to two equivalent Na1+ atoms. Both Na–Na bond lengths are 2.79 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to two equivalent Na1+ atoms. In the Pt3B sheet, Pt+0.67+ is bonded in a water-like geometry to two equivalent B3- atoms. Both Pt–B bond lengths are 2.16 Å. B3- is bonded to six equivalent Pt+0.67+ atoms to form distorted edge-sharing BPt6 pentagonal pyramids.
DOI: 10.17188/1202709
title: Materials Data on NbTe5Pd by Materials Project

description: NbPdTe5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NbPdTe5 sheets oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Nb–Te bond distances ranging from 2.86–2.95 Å. Pd2+ is bonded to six Te+0.80- atoms to form edge-sharing PdTe6 octahedra. There are a spread of Pd–Te bond distances ranging from 2.71–2.78 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one Pd2+ atom. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Pd2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Nb2+ atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one Pd2+ atom. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1202710
title: Materials Data on In3Sb5O12 by Materials Project

description: In3Sb5O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.60 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.70 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.72 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.16 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ atoms.
DOI: 10.17188/1202711
title: Materials Data on Y3(Fe31B7)2 by Materials Project

description: Y3Fe62B14 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.03–3.13 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Y and twelve Fe atoms. There are eight shorter (2.55 Å) and four longer (2.86 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a distorted single-bond geometry to six equivalent Fe and one B atom. There are three shorter (2.60 Å) and three longer (2.67 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.16 Å. In the third Fe site, Fe is bonded to one Y and eleven Fe atoms to form distorted FeYFe11 cuboctahedra that share corners with four equivalent FeYFe11 cuboctahedra, corners with two equivalent BFeB3 tetrahedra, edges with three equivalent FeYFe11 cuboctahedra, and faces with eleven equivalent FeYFe11 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.59 Å. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to one Y, five Fe, and one B atom. The Fe–B bond length is 2.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent B atoms. All B–B bond lengths are 1.85 Å. In the second B site, B is bonded to one Fe and three equivalent B atoms to form distorted BFeB3 tetrahedra that share corners with six equivalent FeYFe11 cuboctahedra, corners with three equivalent BFeB3 tetrahedra, and edges with three equivalent BFeB3 tetrahedra.
DOI: 10.17188/1202712
title: Materials Data on Zr3SO9 by Materials Project

description: Zr3SO9 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Zr3SO9 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.56 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and one S6+ atom. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zr4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1202714
title: Materials Data on LaSO by Materials Project

description: LaSO crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to four equivalent S1- and four equivalent O2- atoms. All La–S bond lengths are 3.18 Å. There are two shorter (2.39 Å) and two longer (2.43 Å) La–O bond lengths. S1- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S1- atom. The S–S bond length is 2.11 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1202715
title: Materials Data on K4Br2O by Materials Project

description: K4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one O2- and five equivalent Br1- atoms. The K–O bond length is 2.59 Å. There are one shorter (3.35 Å) and four longer (3.70 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both K–O bond lengths are 2.62 Å. All K–Br bond lengths are 3.58 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine K1+ atoms.
DOI: 10.17188/1202716
title: Materials Data on Li3FeN2 by Materials Project

description: Li3FeN2 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent FeN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, edges with two equivalent FeN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.08 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with six equivalent FeN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.16 Å) Li–N bond lengths. Fe3+ is bonded to four equivalent N3- atoms to form FeN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent FeN4 tetrahedra, and edges with four LiN4 tetrahedra. All Fe–N bond lengths are 1.91 Å. N3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1202717
title: Materials Data on Ta5B6 by Materials Project

description: Ta5B6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.55 Å. In the second Ta+3.60+ site, Ta+3.60+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.37–2.56 Å. In the third Ta+3.60+ site, Ta+3.60+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.50 Å) Ta–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Ta+3.60+ and three B3- atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta+3.60+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta+3.60+ and two equivalent B3- atoms.
DOI: 10.17188/1202718
title: Materials Data on CeCd3 by Materials Project

description: CeCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a distorted body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.17 Å) and six longer (3.66 Å) Ce–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent Ce and eight equivalent Cd atoms. All Cd–Cd bond lengths are 3.17 Å. In the second Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Ce and four equivalent Cd atoms.
DOI: 10.17188/1202719
title: Materials Data on Na3BN2 by Materials Project

description: Na3BN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- atoms to form corner-sharing NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.42–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–2.80 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.49–2.65 Å. B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to six Na1+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to six Na1+ and one B3+ atom.
DOI: 10.17188/1202720
title: Materials Data on Ga(Bi3O5)4 by Materials Project

description: Ga(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ga2+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Ga–O bond lengths are 1.89 Å. Bi+3.17+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.17+ atoms. In the third O2- site, O2- is bonded to one Ga2+ and three equivalent Bi+3.17+ atoms to form distorted corner-sharing OGaBi3 tetrahedra.
DOI: 10.17188/1202721
title: Materials Data on Re(TeCl6)2 by Materials Project

description: ReCl6(TeCl3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two TeCl3 clusters and one ReCl6 ribbon oriented in the (0, 1, 0) direction. In each TeCl3 cluster, Te4+ is bonded in a 1-coordinate geometry to three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.03–2.89 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ReCl6 ribbon, Re4+ is bonded in a distorted square co-planar geometry to six Cl1- atoms. There are a spread of Re–Cl bond distances ranging from 2.17–3.04 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re4+ and one Cl1- atom. The Cl–Cl bond length is 2.70 Å. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re4+ and two Cl1- atoms. The Cl–Cl bond length is 2.69 Å. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re4+ atom.
DOI: 10.17188/1202723
title: Materials Data on Os2(CO)7 by Materials Project

description: Os(CO)3Os(CO)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Os(CO)3 clusters and eight Os(CO)4 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.57+ atoms. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. There are three inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In each Os(CO)4 cluster, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.57+ atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Os–C bond length. There are four inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom.