cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718776
title: Materials Data on Cs2Re(ClO)3 by Materials Project

description: Cs2Re(OCl)3 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 12-coordinate geometry to three O2- and nine Cl1- atoms. There are one shorter (3.15 Å) and two longer (3.35 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to six O2- and five Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.67 Å. Re7+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. All Re–O bond lengths are 1.75 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Re7+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Re7+ atom.
DOI: 10.17188/1718778
title: Materials Data on P2H26AuC9Cl3O4 by Materials Project

description: AuC2H6(P(CH3)3)2CH2Cl2ClO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four dichloromethane molecules, four dimethylgold molecules, eight trimethylphosphine molecules, and four ClO4 clusters. In each ClO4 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1718779
title: Materials Data on Li5VO3F2 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: 10.17188/1718780
title: Materials Data on YScAg2 by Materials Project

description: YScAg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScAg2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Ag atoms. Both Y–Ag bond lengths are 2.86 Å. Sc is bonded in a linear geometry to two equivalent Ag atoms. Both Sc–Ag bond lengths are 2.74 Å. Ag is bonded in a linear geometry to one Y and one Sc atom.
DOI: 10.17188/1718781
title: Materials Data on K6ZnS4 by Materials Project

description: K6ZnS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are three shorter (3.15 Å) and one longer (3.20 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.39 Å. Zn2+ is bonded in a tetrahedral geometry to four S2- atoms. All Zn–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Zn2+ atom.
DOI: 10.17188/1718783
title: Materials Data on CaU(MoO4)4 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: 10.17188/1718784
title: Materials Data on Ho3Al2(Ni3H4)2 by Materials Project

description: Ho3Al2(Ni3H4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent H atoms. All Ho–H bond lengths are 2.11 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five H atoms. There are one shorter (2.10 Å) and four longer (2.11 Å) Ho–H bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 120 degrees geometry to two equivalent Al and two equivalent H atoms. Both Ni–Al bond lengths are 2.44 Å. Both Ni–H bond lengths are 1.65 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Al and three H atoms. Both Ni–Al bond lengths are 2.56 Å. There are a spread of Ni–H bond distances ranging from 1.68–2.02 Å. Al is bonded in a distorted linear geometry to six Ni and two equivalent H atoms. Both Al–H bond lengths are 1.99 Å. There are four inequivalent H sites. In the first H site, H is bonded to three Ho and one Al atom to form HHo3Al tetrahedra that share corners with two equivalent HHo2Ni4 octahedra, corners with four equivalent HHo3Al tetrahedra, and edges with three equivalent HHo3Al tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second H site, H is bonded in a 4-coordinate geometry to four Ni atoms. In the third H site, H is bonded to four equivalent Ni atoms to form edge-sharing HNi4 tetrahedra. In the fourth H site, H is bonded to two equivalent Ho and four equivalent Ni atoms to form HHo2Ni4 octahedra that share corners with eight equivalent HHo3Al tetrahedra and edges with two equivalent HNi4 tetrahedra.
DOI: 10.17188/1718785
title: Materials Data on Si by Materials Project

description: Si is Clathrate-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.34 Å) and one longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.40 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.37 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.
DOI: 10.17188/1718788
title: Materials Data on Li5Mn2CoO8 by Materials Project

description: Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 1.82–2.05 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.91–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co2+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three equivalent Li1+, one Mn+4.50+, and two equivalent Co2+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–15°.
DOI: 10.17188/1718789
title: Materials Data on RbY(CO3)4 by Materials Project

description: RbY(CO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.73 Å) and four longer (3.47 Å) Rb–O bond lengths. Y is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.37 Å) and four longer (2.41 Å) Y–O bond lengths. C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one C atom. In the second O site, O is bonded in a single-bond geometry to one Rb atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Y, and one C atom.
DOI: 10.17188/1718790
title: Materials Data on CsUCrO6 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: 10.17188/1718791
title: Materials Data on TlCr(SO10)2 by Materials Project

description: TlCrO12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight sulfuric acid molecules, four thallium molecules, and four CrO12 clusters. In each CrO12 cluster, Cr is bonded in an octahedral geometry to six equivalent O atoms. All Cr–O bond lengths are 2.09 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1718792
title: Materials Data on LiScIn2 by Materials Project

description: LiScIn2 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 In atoms. All Li–In bond lengths are 3.03 Å. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Sc–In bond lengths are 3.03 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sc atoms.
DOI: 10.17188/1718793
title: Materials Data on ErMnB4 by Materials Project

description: ErMnB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.57–2.70 Å. Mn3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.23–2.27 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Mn3+, and three B+1.50- atoms. There is one shorter (1.79 Å) and two longer (1.81 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Mn3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent Mn3+, and three B+1.50- atoms. There is one shorter (1.69 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Mn3+, and three B+1.50- atoms.
DOI: 10.17188/1718794
title: Materials Data on Mg16Al12Ga by Materials Project

description: Mg16GaAl12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Ga, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.06 Å. The Mg–Ga bond length is 3.06 Å. All Mg–Al bond lengths are 3.07 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.14 Å) and four longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.15 Å. Ga is bonded in a tetrahedral geometry to four equivalent Mg atoms. Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are one shorter (2.73 Å) and two longer (2.77 Å) Al–Al bond lengths.
DOI: 10.17188/1718795
title: Materials Data on CaTiV(PO4)3 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: 10.17188/1718796
title: Materials Data on Ho2Te3 by Materials Project

description: (HoTe)2Te crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two HoTe clusters. In each HoTe cluster, Ho3+ is bonded in a single-bond geometry to one Te2- atom. The Ho–Te bond length is 2.62 Å. Te2- is bonded in a single-bond geometry to one Ho3+ atom.
DOI: 10.17188/1718797
title: Materials Data on Ca2CuRh by Materials Project

description: Ca2RhCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2RhCu ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Rh and one Cu atom. The Ca–Rh bond length is 2.36 Å. The Ca–Cu bond length is 2.89 Å. Rh is bonded in a linear geometry to two equivalent Ca atoms. Cu is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1718798
title: Materials Data on Li7TiFe3(PO4)6 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: 10.17188/1718799
title: Materials Data on GdYH4 by Materials Project

description: GdYH4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Gd–H bond lengths are 2.25 Å. Y is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Y–H bond lengths are 2.24 Å. H is bonded to two equivalent Gd and two equivalent Y atoms to form a mixture of corner and edge-sharing HGd2Y2 tetrahedra.
DOI: 10.17188/1718800
title: Materials Data on Mg2Sc3VS8 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: 10.17188/1718801
title: Materials Data on Ca3CoO6 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: 10.17188/1718802
title: Materials Data on Al19Co6 by Materials Project

description: Co6Al19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Co–Al bond distances ranging from 2.39–2.95 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.33–2.68 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.33–2.76 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.33–2.60 Å. In the fifth Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.23–2.58 Å. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Co and two Al atoms. There are one shorter (2.78 Å) and one longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to three Co and two equivalent Al atoms. There are one shorter (2.73 Å) and one longer (2.83 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Co and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.51–2.72 Å. In the fifth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the seventh Al site, Al is bonded in a linear geometry to two Co and four equivalent Al atoms. There are two shorter (2.71 Å) and two longer (2.87 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.84 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to four Co and three Al atoms. Both Al–Al bond lengths are 2.60 Å. In the tenth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Co and one Al atom. In the eleventh Al site, Al is bonded in a linear geometry to two equivalent Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.92 Å. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to three Co and nine Al atoms. The Al–Al bond length is 2.71 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to four Co and two equivalent Al atoms. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms.
DOI: 10.17188/1718803
title: Materials Data on Mo2H9C2NO7 by Materials Project

description: (Mo2HO7)2N(CH3)4NH4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules, four tetramethylammonium molecules, and two Mo2HO7 clusters. In each Mo2HO7 cluster, there are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.45 Å. In the second Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. In the third Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.52 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom.
DOI: 10.17188/1718804
title: Materials Data on Lu2SnAu2 by Materials Project

description: Lu2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to six Au and two equivalent Sn atoms. There are two shorter (2.98 Å) and four longer (2.99 Å) Lu–Au bond lengths. Both Lu–Sn bond lengths are 3.09 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six equivalent Lu atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Lu atoms. Sn is bonded in a rectangular see-saw-like geometry to four equivalent Lu atoms.
DOI: 10.17188/1718805
title: Materials Data on H6C2SN3O2 by Materials Project

description: C2N3H2S(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 2-amino-1,3,4-thiadiazole molecules and sixteen water molecules.