cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272537
title: Materials Data on FeBi3(MoO6)2 (SG:15) 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: 10.17188/1272538
title: Materials Data on Fe2PO5 (SG:15) 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: 10.17188/1272539
title: Materials Data on Nb15MoO40F (SG: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: 10.17188/1272540
title: Materials Data on NiBiAsO5 (SG: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: 10.17188/1272541
title: Materials Data on KMoIO6 (SG:61) 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: 10.17188/1272542
title: Materials Data on V4Fe2O13 (SG:14) 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: 10.17188/1272550
title: Materials Data on Er3Si3Ni by Materials Project

description: Er3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.21 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.90–3.05 Å. In the third Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Er–Si bond distances ranging from 2.88–3.03 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.38–2.53 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.62 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Ni3+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. The Si–Si bond length is 2.51 Å.
DOI: 10.17188/1272551
title: Materials Data on YbTlSe2 by Materials Project

description: YbTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Yb–Se bond lengths are 2.96 Å. Tl1+ is bonded to six equivalent Se2- atoms to form TlSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Tl–Se bond lengths are 3.12 Å. Se2- is bonded to three equivalent Yb3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing SeYb3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1272552
title: Materials Data on ErB2Rh2C by Materials Project

description: ErRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Er–C bond lengths are 2.68 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.19 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.49 Å. C4- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent B3- atoms.
DOI: 10.17188/1272553
title: Materials Data on YRu2 by Materials Project

description: YRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Y–Ru bond distances ranging from 3.10–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Y and six equivalent Ru atoms to form a mixture of corner, edge, and face-sharing RuY6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.73 Å. In the second Ru site, Ru is bonded to six equivalent Y and six Ru atoms to form a mixture of corner, edge, and face-sharing RuY6Ru6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.69 Å) Ru–Ru bond lengths.
DOI: 10.17188/1272555
title: Materials Data on CdH16C4(Br2N)2 by Materials Project

description: CdBr4((CH3)2NH2)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and four CdBr4 clusters. In each CdBr4 cluster, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Cd–Br bond distances ranging from 2.62–2.66 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1272556
title: Materials Data on ZrH11C4NOF5 by Materials Project

description: ZrOF5C4NH11 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four ZrOF5 clusters. In each ZrOF5 cluster, Zr4+ is bonded to one O2- and six F1- atoms to form edge-sharing ZrOF6 pentagonal bipyramids. The Zr–O bond length is 2.26 Å. There are a spread of Zr–F bond distances ranging from 2.00–2.20 Å. O2- is bonded in a 1-coordinate geometry to one Zr4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1272557
title: Materials Data on Li5Mn6(BO3)6 (SG:1) 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: 10.17188/1272558
title: Materials Data on H7WC7NO5 (SG:14) 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: 10.17188/1272559
title: Materials Data on PrHo3 by Materials Project

description: Ho3Pr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Pr atoms to form HoPr4Ho8 cuboctahedra that share corners with twelve equivalent HoPr4Ho8 cuboctahedra, edges with eight equivalent PrHo12 cuboctahedra, edges with sixteen equivalent HoPr4Ho8 cuboctahedra, faces with four equivalent PrHo12 cuboctahedra, and faces with fourteen equivalent HoPr4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.58 Å. All Ho–Pr bond lengths are 3.58 Å. Pr is bonded to twelve equivalent Ho atoms to form PrHo12 cuboctahedra that share corners with twelve equivalent PrHo12 cuboctahedra, edges with twenty-four equivalent HoPr4Ho8 cuboctahedra, faces with six equivalent PrHo12 cuboctahedra, and faces with twelve equivalent HoPr4Ho8 cuboctahedra.
DOI: 10.17188/1272560
title: Materials Data on Te2Au by Materials Project

description: AuTe2 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (0, 0, 1) direction. Au3+ is bonded to six equivalent Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are two shorter (2.79 Å) and four longer (2.91 Å) Au–Te bond lengths. Te+1.50- is bonded in a 6-coordinate geometry to three equivalent Au3+ atoms.
DOI: 10.17188/1272561
title: Materials Data on Na3MoH6(CO2)6 (SG:56) 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: 10.17188/1272562
title: Materials Data on CsGdO3 by Materials Project

description: CsGdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent GdO6 octahedra. All Cs–O bond lengths are 3.21 Å. Gd is bonded to six equivalent O atoms to form GdO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.27 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Gd atoms.
DOI: 10.17188/1272563
title: Materials Data on Yb2InSn by Materials Project

description: Yb2InSn 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 In and four equivalent Sn atoms. All Yb–In bond lengths are 3.31 Å. All Yb–Sn bond lengths are 3.31 Å. In is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1272564
title: Materials Data on LiCu2Ge by Materials Project

description: LiCu2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Ge atoms. All Li–Cu bond lengths are 2.55 Å. All Li–Ge bond lengths are 2.94 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.55 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Cu atoms.
DOI: 10.17188/1272565
title: Materials Data on K2VH4C4O9 (SG:61) 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: 10.17188/1272566
title: Materials Data on YbRh by Materials Project

description: YbRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Yb–Rh bond lengths are 2.88 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1272567
title: Materials Data on TmAlAg2 by Materials Project

description: TmAg2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Tm–Ag bond lengths are 2.94 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Al atoms. All Ag–Al bond lengths are 2.94 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1272568
title: Materials Data on ErPd by Materials Project

description: ErPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Er–Pd bond lengths are 3.01 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1272569
title: Materials Data on Ga2BSb by Materials Project

description: BGa2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four boron molecules and one Ga2Sb framework. In the Ga2Sb framework, Ga3+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing GaSb4 tetrahedra. All Ga–Sb bond lengths are 2.90 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Ga3+ atoms.
DOI: 10.17188/1272570
title: Materials Data on Na4Ni3O7 (SG:148) 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: 10.17188/1272571
title: Materials Data on VH4(CO3)2 (SG:54) 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: 10.17188/1272572
title: Materials Data on Hf2Ni by Materials Project

description: Hf2Ni is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ni atoms. All Hf–Ni bond lengths are 2.73 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.62 Å.
DOI: 10.17188/1272573
title: Materials Data on Tl by Materials Project

description: Tl is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded to twelve equivalent Tl atoms to form a mixture of face, edge, and corner-sharing TlTl12 cuboctahedra. There are six shorter (3.53 Å) and six longer (3.55 Å) Tl–Tl bond lengths.
DOI: 10.17188/1272574
title: Materials Data on V3Cu by Materials Project

description: V3Cu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Cu atoms. All V–V bond lengths are 2.57 Å. All V–Cu bond lengths are 2.57 Å. In the second V site, V is bonded in a 8-coordinate geometry to eight equivalent V and six equivalent Cu atoms. All V–Cu bond lengths are 2.96 Å. Cu is bonded in a distorted body-centered cubic geometry to fourteen V atoms.
DOI: 10.17188/1272575
title: Materials Data on CoSn2H12(OF)6 (SG: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: 10.17188/1272576
title: Materials Data on MoH2(CO2)2 (SG:14) 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: 10.17188/1272577
title: Materials Data on BCl by Materials Project

description: BCl is Cubane-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of eight chloroborane molecules. B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.73 Å. Cl is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1272578
title: Materials Data on B3H5 by Materials Project

description: (BH2)3(BH)2B4H7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four B4H7 clusters, and four BH2 clusters. In each B4H7 cluster, there are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are seven inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the fourth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the sixth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the seventh H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In each BH2 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.28 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted tetrahedral geometry to four H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.40 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.28 Å) B–H bond length. There are six inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the sixth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms.
DOI: 10.17188/1272579
title: Materials Data on Rb by Materials Project

description: Rb is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. All Rb–Rb bond lengths are 4.89 Å.
DOI: 10.17188/1272580
title: Materials Data on H5C2NO4 by Materials Project

description: C2H5NO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.
DOI: 10.17188/1272581
title: Materials Data on MgPaRh2 by Materials Project

description: MgPaRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mg–Rh bond lengths are 2.89 Å. Pa is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Pa–Rh bond lengths are 2.89 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pa atoms.