cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679343
title: Materials Data on HoCdAu by Materials Project

description: HoAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.07 Å) and one longer (3.20 Å) Ho–Au bond lengths. There are two shorter (3.23 Å) and four longer (3.40 Å) Ho–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Cd atoms. All Au–Cd bond lengths are 2.84 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Cd atoms. All Au–Cd bond lengths are 2.94 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Ho and four Au atoms.
DOI: 10.17188/1679344
title: Materials Data on CoNiPt2 by Materials Project

description: Pt2CoNi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Co2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Co–Pt bond lengths are 2.62 Å. Pt2- is bonded to four equivalent Co2+, four equivalent Pt2-, and four equivalent Ni2+ atoms to form a mixture of distorted edge, face, and corner-sharing PtCo4Ni4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å. All Pt–Ni bond lengths are 2.65 Å. Ni2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1679345
title: Materials Data on Ho2Al3Ge4 by Materials Project

description: Ho2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.08–3.20 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are four shorter (2.58 Å) and two longer (2.76 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.53–2.85 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Ho and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho and five Al atoms.
DOI: 10.17188/1679346
title: Materials Data on Y3Ga15Ru4 by Materials Project

description: Y3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.38 Å) and two longer (3.40 Å) Y–Ru bond lengths. There are a spread of Y–Ga bond distances ranging from 3.02–3.27 Å. In the second Y site, Y is bonded to twelve Ga atoms to form distorted face-sharing YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.04–3.16 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.02–3.11 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Y and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.74 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Y and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.82 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.92 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and three Ga atoms. There are one shorter (2.58 Å) and two longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Y, two Ru, and one Ga atom. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ga atom. The Ga–Ga bond length is 2.60 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.91 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Y, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.69 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Y, two Ru, and three Ga atoms.
DOI: 10.17188/1679347
title: Materials Data on CsSnN 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: 10.17188/1679348
title: Materials Data on SrP2PdO7 by Materials Project

description: SrPdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.48–2.65 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–58°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Pd2+, and one P5+ atom.
DOI: 10.17188/1679350
title: Materials Data on DyAgSn by Materials Project

description: DyAgSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.17 Å) and three longer (3.36 Å) Dy–Ag bond lengths. There are three shorter (3.20 Å) and three longer (3.76 Å) Dy–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Dy, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.81 Å. The Ag–Sn bond length is 3.09 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Dy, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.94 Å.
DOI: 10.17188/1679351
title: Materials Data on Pr6ZnFe13 by Materials Project

description: Pr6Fe13Zn crystallizes in the tetragonal I4/mcm 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 four Fe and two equivalent Zn atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.34 Å. Both Pr–Zn bond lengths are 3.36 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Zn atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Zn bond length is 3.31 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. The Fe–Fe bond length is 2.74 Å. Zn is bonded in a distorted q6 geometry to ten Pr atoms.
DOI: 10.17188/1679352
title: Materials Data on Mg3Zr by Materials Project

description: Mg3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Zr atoms to form MgMg8Zr4 cuboctahedra that share corners with twelve equivalent MgMg8Zr4 cuboctahedra, edges with eight equivalent ZrMg12 cuboctahedra, edges with sixteen equivalent MgMg8Zr4 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Zr4 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Zr bond lengths are 3.15 Å. Zr is bonded to twelve equivalent Mg atoms to form ZrMg12 cuboctahedra that share corners with twelve equivalent ZrMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Zr4 cuboctahedra, faces with six equivalent ZrMg12 cuboctahedra, and faces with twelve equivalent MgMg8Zr4 cuboctahedra.
DOI: 10.17188/1679353
title: Materials Data on Cd3Fe by Materials Project

description: FeCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (2.92 Å) and six longer (3.37 Å) Fe–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Cd atoms. All Cd–Cd bond lengths are 2.92 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent Fe and eight equivalent Cd atoms.
DOI: 10.17188/1679355
title: Materials Data on Lu2CdPd2 by Materials Project

description: Lu2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.82 Å) and four longer (2.95 Å) Lu–Pd bond lengths. All Lu–Cd bond lengths are 3.37 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Lu, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.78 Å. Both Pd–Cd bond lengths are 3.01 Å. Cd is bonded to eight equivalent Lu and four equivalent Pd atoms to form a mixture of distorted face and corner-sharing CdLu8Pd4 cuboctahedra.
DOI: 10.17188/1679356
title: Materials Data on Ca(BO5)2 by Materials Project

description: Ca(BO3)2(O2)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four oxygen molecules and one Ca(BO3)2 ribbon oriented in the (1, 0, 0) direction. In the Ca(BO3)2 ribbon, Ca is bonded in a tetrahedral geometry to four O atoms. There are two shorter (2.22 Å) and two longer (2.31 Å) Ca–O bond lengths. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.37 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1679357
title: Materials Data on Ca2Ta2CrO8 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: 10.17188/1679358
title: Materials Data on ZrCuGeAs by Materials Project

description: ZrCuGeAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ge and four equivalent As atoms. All Zr–Ge bond lengths are 2.88 Å. All Zr–As bond lengths are 2.81 Å. Cu is bonded to four equivalent As atoms to form a mixture of distorted corner and edge-sharing CuAs4 cuboctahedra. All Cu–As bond lengths are 2.53 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.65 Å. As is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Cu atoms.
DOI: 10.17188/1679359
title: Materials Data on Dy2Si3Ni by Materials Project

description: Dy2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Dy is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing DySi9Ni3 cuboctahedra. There are one shorter (2.99 Å) and two longer (3.00 Å) Dy–Ni bond lengths. There are a spread of Dy–Si bond distances ranging from 2.99–3.12 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Si atoms. All Ni–Si bond lengths are 2.32 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Si atoms. There are one shorter (2.31 Å) and two longer (2.33 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Si atoms.
DOI: 10.17188/1679361
title: Materials Data on Yb2CuPd by Materials Project

description: Yb2PdCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Cu atoms. All Yb–Pd bond lengths are 3.00 Å. All Yb–Cu bond lengths are 3.00 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1679363
title: Materials Data on Mn3(O2F)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: 10.17188/1679365
title: Materials Data on Tl(SbO3)2 by Materials Project

description: Tl(SbO3)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tl is bonded in a hexagonal planar geometry to six O atoms. There are four shorter (2.56 Å) and two longer (2.61 Å) Tl–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are two shorter (1.97 Å) and four longer (2.03 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Tl and two equivalent Sb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Tl and two Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.
DOI: 10.17188/1679366
title: Materials Data on NaAs by Materials Project

description: NaAs crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As1- atoms. There are a spread of Na–As bond distances ranging from 2.97–3.11 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.20 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent As1- atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent As1- atoms.
DOI: 10.17188/1679367
title: Materials Data on Li7Mn(O2F)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: 10.17188/1679368
title: Materials Data on Zn(PO5)2 by Materials Project

description: Zn(PO3)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one Zn(PO3)2 sheet oriented in the (1, 0, 0) direction. In the Zn(PO3)2 sheet, Zn is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Zn–O bond lengths. P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.
DOI: 10.17188/1679369
title: Materials Data on NaFe4(MoO4)5 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: 10.17188/1679370
title: Materials Data on VSiO4 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: 10.17188/1679371
title: Materials Data on Sn3Te by Materials Project

description: Sn3Te is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sn is bonded to eight equivalent Sn and four equivalent Te atoms to form distorted SnSn8Te4 cuboctahedra that share corners with twelve equivalent SnSn8Te4 cuboctahedra, edges with eight equivalent TeSn12 cuboctahedra, edges with sixteen equivalent SnSn8Te4 cuboctahedra, faces with four equivalent TeSn12 cuboctahedra, and faces with fourteen equivalent SnSn8Te4 cuboctahedra. All Sn–Sn bond lengths are 3.44 Å. All Sn–Te bond lengths are 3.44 Å. Te is bonded to twelve equivalent Sn atoms to form TeSn12 cuboctahedra that share corners with twelve equivalent TeSn12 cuboctahedra, edges with twenty-four equivalent SnSn8Te4 cuboctahedra, faces with six equivalent TeSn12 cuboctahedra, and faces with twelve equivalent SnSn8Te4 cuboctahedra.
DOI: 10.17188/1679372
title: Materials Data on LaYAu2 by Materials Project

description: LaYAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaYAu2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Au atoms. Both La–Au bond lengths are 2.75 Å. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.76 Å. Au is bonded in a linear geometry to one La and one Y atom.
DOI: 10.17188/1679373
title: Materials Data on Li2MnSiO4 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: 10.17188/1679374
title: Materials Data on YMg2 by Materials Project

description: Mg2Y crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Y atoms to form MgY6Mg6 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with seven equivalent YY2Mg10 cuboctahedra, edges with eleven equivalent MgY4Mg8 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgY6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.39 Å. There are two shorter (3.31 Å) and four longer (3.32 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form MgY4Mg8 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY6Mg6 cuboctahedra, faces with eight equivalent YY2Mg10 cuboctahedra, and faces with twelve MgY6Mg6 cuboctahedra. There are two shorter (3.35 Å) and four longer (3.36 Å) Mg–Mg bond lengths. There are two shorter (3.36 Å) and two longer (3.40 Å) Mg–Y bond lengths. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with eight equivalent YY2Mg10 cuboctahedra, edges with ten MgY6Mg6 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgY6Mg6 cuboctahedra. Both Y–Y bond lengths are 3.35 Å.
DOI: 10.17188/1679375
title: Materials Data on Rb2MoS3O by Materials Project

description: Rb2MoS3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of Rb–S bond distances ranging from 3.49–3.83 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.59 Å. Mo6+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. There are one shorter (2.22 Å) and two longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom.