cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679119
title: Materials Data on GeTe(PbSe)2 by Materials Project

description: GeTe(PbSe)2 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with three equivalent PbTe3Se3 octahedra, corners with three equivalent GeTe3Se3 octahedra, edges with three equivalent GeTe3Se3 octahedra, and edges with nine PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.99 Å) and three longer (3.22 Å) Pb–Se bond lengths. In the second Pb2+ site, Pb2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form PbTe3Se3 octahedra that share corners with three equivalent PbSe6 octahedra, corners with three equivalent GeTe3Se3 octahedra, edges with three equivalent GeTe3Se3 octahedra, and edges with nine PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. All Pb–Te bond lengths are 3.38 Å. All Pb–Se bond lengths are 2.99 Å. Ge2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form GeTe3Se3 octahedra that share corners with six PbSe6 octahedra, edges with six PbSe6 octahedra, and edges with six equivalent GeTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. All Ge–Te bond lengths are 2.93 Å. All Ge–Se bond lengths are 3.00 Å. Te2- is bonded to three equivalent Pb2+ and three equivalent Ge2+ atoms to form TeGe3Pb3 octahedra that share corners with six SeGe3Pb3 octahedra, edges with six equivalent TeGe3Pb3 octahedra, and edges with six SeGe3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Pb2+ and three equivalent Ge2+ atoms to form SeGe3Pb3 octahedra that share corners with three equivalent TeGe3Pb3 octahedra, corners with three equivalent SePb6 octahedra, edges with three equivalent TeGe3Pb3 octahedra, and edges with nine SeGe3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the second Se2- site, Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with three equivalent TeGe3Pb3 octahedra, corners with three equivalent SeGe3Pb3 octahedra, edges with three equivalent TeGe3Pb3 octahedra, and edges with nine SeGe3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 6–9°.
DOI: 10.17188/1679120
title: Materials Data on Tb(Al5Fe)2 by Materials Project

description: TbFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Tb–Fe bond lengths are 3.41 Å. There are a spread of Tb–Al bond distances ranging from 3.10–3.66 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.52–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–2.83 Å. In the second Al site, Al is bonded to one Tb, two equivalent Fe, and nine Al atoms to form a mixture of distorted face and corner-sharing AlTbAl9Fe2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–2.97 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.74 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Tb, two equivalent Fe, and eight Al atoms. There are one shorter (2.69 Å) and two longer (2.77 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Fe, and eight Al atoms.
DOI: 10.17188/1679121
title: Materials Data on Ce2Mn(SeO)2 by Materials Project

description: (CeO)2MnSe2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one CeO sheet oriented in the (0, 0, 1) direction and one MnSe2 sheet oriented in the (0, 0, 1) direction. In the CeO sheet, Ce3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ce–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the MnSe2 sheet, Mn2+ is bonded to four equivalent Se2- atoms to form corner-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.61 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1679122
title: Materials Data on Li2FeP2O7 by Materials Project

description: 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
DOI: 10.17188/1679123
title: Materials Data on LaGe2RuRh by Materials Project

description: LaRuRhGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Ru, four equivalent Rh, and eight equivalent Ge atoms. All La–Ru bond lengths are 3.37 Å. All La–Rh bond lengths are 3.37 Å. All La–Ge bond lengths are 3.32 Å. Ru is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.47 Å. Rh is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ru, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.72 Å.
DOI: 10.17188/1679124
title: Materials Data on Pr2TaAl25 by Materials Project

description: Pr2TaAl25 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded to eight Al atoms to form corner-sharing PrAl8 hexagonal bipyramids. There are six shorter (2.93 Å) and two longer (3.78 Å) Pr–Al bond lengths. Ta is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Ta–Al bond lengths are 3.09 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pr atoms to form corner-sharing AlPr4 tetrahedra. In the second Al site, Al is bonded in a 6-coordinate geometry to one Pr and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.94 Å. In the third Al site, Al is bonded in a 7-coordinate geometry to one Ta and six Al atoms. There are two shorter (2.76 Å) and two longer (2.77 Å) Al–Al bond lengths.
DOI: 10.17188/1679125
title: Materials Data on Na2TcF6 by Materials Project

description: Na2TcF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form distorted NaF12 cuboctahedra that share corners with six equivalent NaF12 cuboctahedra, corners with three equivalent TcF6 octahedra, faces with eight equivalent NaF12 cuboctahedra, and faces with three equivalent TcF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–F bond distances ranging from 2.51–2.90 Å. Tc4+ is bonded to six equivalent F1- atoms to form TcF6 octahedra that share corners with six equivalent NaF12 cuboctahedra and faces with six equivalent NaF12 cuboctahedra. All Tc–F bond lengths are 1.97 Å. F1- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one Tc4+ atom.
DOI: 10.17188/1679126
title: Materials Data on Li2Al2FeO6 by Materials Project

description: 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
DOI: 10.17188/1679127
title: Materials Data on C2S2NCl3 by Materials Project

description: C2NS2Cl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two C2NS2Cl3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2- and one Cl1- atom. The C–S bond length is 1.70 Å. The C–Cl bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N1- and one Cl1- atom. The C–N bond length is 1.32 Å. The C–Cl bond length is 1.71 Å. N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N1-, one S2-, and two equivalent Cl1- atoms. The S–S bond length is 2.05 Å. There are one shorter (2.92 Å) and one longer (3.21 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and one Cl1- atom. The S–Cl bond length is 2.82 Å. There are three 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 3-coordinate geometry to three S2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1679128
title: Materials Data on Tb3Fe2Si7 by Materials Project

description: Tb3Fe2Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Tb–Fe bond lengths are 3.21 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.11 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Tb–Fe bond lengths are 3.20 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.11 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to two Fe and twelve Si atoms. Both Tb–Fe bond lengths are 3.09 Å. There are a spread of Tb–Si bond distances ranging from 2.88–2.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.23–2.29 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.30 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four Tb and two equivalent Fe atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Tb, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to four Tb and two equivalent Fe atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Tb, one Fe, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to four Tb and two equivalent Fe atoms. In the sixth Si site, Si is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to four Tb and two equivalent Fe atoms.
DOI: 10.17188/1679129
title: Materials Data on La3Cu4(As2O)2 by Materials Project

description: La3Cu4(As2O)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All La–As bond lengths are 3.44 Å. All La–O bond lengths are 2.39 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All La–As bond lengths are 3.18 Å. Cu+1.75+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.49 Å) Cu–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cu+1.75+, and one As3- atom. The As–As bond length is 2.52 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Cu+1.75+ atoms. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1679130
title: Materials Data on PuSn2 by Materials Project

description: PuSn2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pu is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Pu–Sn bond distances ranging from 3.19–3.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pu atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six equivalent Pu atoms.
DOI: 10.17188/1679131
title: Materials Data on SrCaCo(PO4)2 by Materials Project

description: 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
DOI: 10.17188/1679132
title: Materials Data on NaCr(PS3)2 by Materials Project

description: NaCr(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent CrS6 octahedra and edges with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–S bond distances ranging from 2.93–2.97 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NaS6 octahedra and edges with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cr–S bond distances ranging from 2.42–2.45 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cr3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one P4+ atom.
DOI: 10.17188/1679133
title: Materials Data on CaMg by Materials Project

description: MgCa is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded to four equivalent Ca and eight equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa4Mg8 cuboctahedra. There are two shorter (3.58 Å) and two longer (3.67 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.41–3.57 Å. Mg is bonded in a 8-coordinate geometry to eight equivalent Ca atoms.
DOI: 10.17188/1679134
title: Materials Data on LiPm2Sn by Materials Project

description: LiPm2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. All Li–Pm bond lengths are 3.28 Å. Pm is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Pm–Sn bond lengths are 3.28 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1679135
title: Materials Data on V2Zn3H2O11 by Materials Project

description: Zn3(OH)2V2O7O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four water molecules and one Zn3(OH)2V2O7 framework. In the Zn3(OH)2V2O7 framework, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is three shorter (1.74 Å) and one longer (1.80 Å) V–O bond length. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (1.99 Å) and four longer (2.20 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.21 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one V and two equivalent Zn atoms. In the second O site, O is bonded in a 3-coordinate geometry to one V and two Zn atoms. In the third O site, O is bonded in a 3-coordinate geometry to one V and two Zn atoms. In the fourth O site, O is bonded to three Zn and one H atom to form distorted corner-sharing OZn3H tetrahedra. In the fifth O site, O is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1679137
title: Materials Data on Sr2ZnGa by Materials Project

description: Sr2ZnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2ZnGa ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Zn and one Ga atom. The Sr–Zn bond length is 3.48 Å. The Sr–Ga bond length is 3.03 Å. Zn is bonded in a linear geometry to two equivalent Sr atoms. Ga is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1679139
title: Materials Data on KIrN2 by Materials Project

description: 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
DOI: 10.17188/1679140
title: Materials Data on Cs2WO4 by Materials Project

description: Cs2WO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.72 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.73 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one W6+ atom.
DOI: 10.17188/1679142
title: Materials Data on ZnCrPO5 by Materials Project

description: 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
DOI: 10.17188/1679143
title: Materials Data on Mn15NiO32 by Materials Project

description: 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
DOI: 10.17188/1679144
title: Materials Data on Er3Th by Materials Project

description: ThEr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Er atoms to form ThEr6Th6 cuboctahedra that share corners with six equivalent ThEr6Th6 cuboctahedra, corners with twelve equivalent ErEr12 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve equivalent ErEr9Th3 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteen ErEr12 cuboctahedra. All Th–Th bond lengths are 3.53 Å. All Th–Er bond lengths are 3.56 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Er atoms to form ErEr12 cuboctahedra that share corners with six equivalent ErEr12 cuboctahedra, corners with twelve equivalent ThEr6Th6 cuboctahedra, edges with eighteen ErEr12 cuboctahedra, faces with two equivalent ThEr6Th6 cuboctahedra, and faces with eighteen ErEr12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.53 Å) Er–Er bond lengths. In the second Er site, Er is bonded to three equivalent Th and nine Er atoms to form ErEr9Th3 cuboctahedra that share corners with eighteen equivalent ErEr9Th3 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve ErEr12 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteen ErEr12 cuboctahedra. All Er–Er bond lengths are 3.53 Å.
DOI: 10.17188/1679145
title: Materials Data on SrCuSi by Materials Project

description: SrCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing SrSi6 pentagonal pyramids. All Sr–Si bond lengths are 3.34 Å. Cu2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sr2+ and three equivalent Cu2+ atoms.
DOI: 10.17188/1679146
title: Materials Data on HRuN6Cl3O by Materials Project

description: RuN5HOCl2NCl crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four chloramine molecules and four RuN5HOCl2 clusters. In each RuN5HOCl2 cluster, Ru6+ is bonded in a tetrahedral geometry to four N+0.33- atoms. There are a spread of Ru–N bond distances ranging from 1.70–2.01 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Ru6+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- and one O2- atom. The N–N bond length is 1.72 Å. The N–O bond length is 1.17 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Ru6+ atom. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+, one N+0.33-, and one Cl1- atom. The N–Cl bond length is 1.71 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Ru6+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. H1+ is bonded in a single-bond geometry to one N+0.33- atom. O2- is bonded in a single-bond geometry to one N+0.33- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one N+0.33- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.33- atom.