cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654138
title: Materials Data on Mn2FeO6 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: 10.17188/1654139
title: Materials Data on ErScZn2 by Materials Project

description: ErScZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Er–Zn bond lengths are 2.99 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sc–Zn bond lengths are 2.99 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sc atoms.
DOI: 10.17188/1654140
title: Materials Data on Li2GaBi by Materials Project

description: Li2GaBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2GaBi ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Ga and one Bi atom. The Li–Ga bond length is 2.79 Å. The Li–Bi bond length is 2.82 Å. Ga is bonded in a linear geometry to two equivalent Li atoms. Bi is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1654141
title: Materials Data on Ho5SbPt2 by Materials Project

description: Ho5Pt2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Pt and two equivalent Sb atoms to form distorted corner-sharing HoSb2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. All Ho–Pt bond lengths are 2.99 Å. Both Ho–Sb bond lengths are 3.42 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Sb atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Ho–Pt bond lengths. Both Ho–Sb bond lengths are 3.29 Å. Pt is bonded in a 8-coordinate geometry to eight Ho atoms. Sb is bonded in a 10-coordinate geometry to ten Ho atoms.
DOI: 10.17188/1654142
title: Materials Data on CaEr4Zr4O14 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: 10.17188/1654144
title: Materials Data on Ba3(WN2)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: 10.17188/1654145
title: Materials Data on Li2V3SnO8 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: 10.17188/1654146
title: Materials Data on PH14C4NO4 by Materials Project

description: N(CH3)4H2PO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two dimethylazanium molecules; eight methane molecules; and one C2P2NH10O8 ribbon oriented in the (1, 0, 0) direction. In the C2P2NH10O8 ribbon, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. Both N–H bond lengths are 1.06 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1654147
title: Materials Data on Li2Be2H4NF7 by Materials Project

description: Li2Be2F7NH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one Li2Be2F7 framework. In the Li2Be2F7 framework, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.89 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.60 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1654148
title: Materials Data on LiAl4Zn2O8 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: 10.17188/1654149
title: Materials Data on Mn(AsO2)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: 10.17188/1654150
title: Materials Data on LiFePO5 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: 10.17188/1654151
title: Materials Data on MgFe8(O7F)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: 10.17188/1654152
title: Materials Data on LiCoCO4 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: 10.17188/1654153
title: Materials Data on Li4Ti2Co7O18 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: 10.17188/1654154
title: Materials Data on NiH14C3NCl3O2 by Materials Project

description: (C3NH9)2(NiH3(OCl)2)2(H2)2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; four hydrogen molecules; four trimethylamine molecules; and two NiH3(OCl)2 ribbons oriented in the (1, 0, 0) direction. In each NiH3(OCl)2 ribbon, Ni2+ is bonded to two equivalent O2- and four Cl1- atoms to form edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 2.02 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Ni–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.
DOI: 10.17188/1654155
title: Materials Data on Tm3Ni by Materials Project

description: Tm3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Tm3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.71 Å) and one longer (2.76 Å) Tm–Ni bond lengths. In the second Tm site, Tm is bonded in a 2-coordinate geometry to two equivalent Ni atoms. There are one shorter (2.70 Å) and one longer (2.80 Å) Tm–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Tm atoms.
DOI: 10.17188/1654157
title: Materials Data on Gd2NiO4 by Materials Project

description: Gd2NiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.77 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.18 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ and two equivalent Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing OGd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five equivalent Gd3+ and one Ni2+ atom.
DOI: 10.17188/1654158
title: Materials Data on CuNi4O5 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: 10.17188/1654161
title: Materials Data on Mn13Fe11O32 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: 10.17188/1654162
title: Materials Data on ScTl3F6 by Materials Project

description: ScTl3F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent ScF6 octahedra, and faces with four equivalent TlF6 octahedra. All Tl–F bond lengths are 3.32 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.64 Å. F1- is bonded in a 2-coordinate geometry to one Sc3+ and five Tl1+ atoms.
DOI: 10.17188/1654163
title: Materials Data on K3PrF6 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: 10.17188/1654164
title: Materials Data on SrAl2Au3 by Materials Project

description: SrAu3Al2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to ten Au atoms. There are a spread of Sr–Au bond distances ranging from 3.35–3.83 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to three equivalent Sr and four equivalent Al atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Au–Al bond lengths. In the second Au site, Au is bonded in a 11-coordinate geometry to four equivalent Sr and four equivalent Al atoms. There are two shorter (2.57 Å) and two longer (2.86 Å) Au–Al bond lengths. In the third Au site, Au is bonded in a 7-coordinate geometry to three equivalent Sr and four equivalent Al atoms. There are two shorter (2.55 Å) and two longer (2.89 Å) Au–Al bond lengths. Al is bonded in a 6-coordinate geometry to six Au atoms.
DOI: 10.17188/1654165
title: Materials Data on CaTmO3 by Materials Project

description: CaTmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent TmO6 octahedra. All Ca–O bond lengths are 3.02 Å. Tm is bonded to six equivalent O atoms to form TmO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–O bond lengths are 2.14 Å. O is bonded in a distorted linear geometry to four equivalent Ca and two equivalent Tm atoms.
DOI: 10.17188/1654166
title: Materials Data on Al3P3H7O12 by Materials Project

description: (AlPO4)6(H2)7 is Low Tridymite-derived structured and crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of thirty-six hydrogen molecules and one AlPO4 framework. In the AlPO4 framework, there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. All Al–O bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. There are three inequivalent P+2.67+ sites. In the first P+2.67+ site, P+2.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P+2.67+ site, P+2.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the third P+2.67+ site, P+2.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+2.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+2.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+2.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+2.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+2.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P+2.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+2.67+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P+2.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+2.67+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P+2.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P+2.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+2.67+ atom.
DOI: 10.17188/1654167
title: Materials Data on PW5O17 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: 10.17188/1654168
title: Materials Data on Y(FeO2)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: 10.17188/1654169
title: Materials Data on Cs2HgAuF6 by Materials Project

description: Cs2AuHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent AuF6 octahedra, and faces with four equivalent HgF6 octahedra. All Cs–F bond lengths are 3.27 Å. Au2+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.29 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.34 Å. F1- is bonded to four equivalent Cs1+, one Au2+, and one Hg2+ atom to form a mixture of distorted edge, face, and corner-sharing FCs4HgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1654170
title: Materials Data on Li2TiCo3O8 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: 10.17188/1654172
title: Materials Data on BeZn13 by Materials Project

description: Be(Zn)13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional and consists of eight beryllium metal molecules and one Zn framework. In the Zn framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.94 Å.
DOI: 10.17188/1654173
title: Materials Data on Ce10Fe10As10O9F 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: 10.17188/1654174
title: Materials Data on UAlNi by Materials Project

description: UNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Ni atoms. There are one shorter (2.78 Å) and four longer (2.85 Å) U–Ni bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Ni atoms. There are a spread of U–Ni bond distances ranging from 2.83–2.87 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three U and six Al atoms. All Ni–Al bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six U and three Al atoms. There are a spread of Ni–Al bond distances ranging from 2.57–2.64 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Ni atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four Ni atoms.
DOI: 10.17188/1654175
title: Materials Data on CuPd by Materials Project

description: PdCu crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two PdCu sheets oriented in the (0, 1, 0) direction. Pd is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Pd–Cu bond lengths are 2.59 Å. Cu is bonded in a 4-coordinate geometry to four equivalent Pd atoms.