cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748132
title: Materials Data on MgTl2H12(SeO7)2 by Materials Project

description: MgTl2H12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.27 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1748133
title: Materials Data on Mg3In by Materials Project

description: Mg3In is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with fourteen equivalent MgMg8In4 cuboctahedra, edges with six equivalent InMg12 cuboctahedra, edges with twelve equivalent MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen equivalent MgMg8In4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. There are two shorter (3.17 Å) and two longer (3.21 Å) Mg–In bond lengths. In is bonded to twelve equivalent Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent InMg12 cuboctahedra, corners with twelve equivalent MgMg8In4 cuboctahedra, edges with eighteen equivalent MgMg8In4 cuboctahedra, faces with eight equivalent InMg12 cuboctahedra, and faces with twelve equivalent MgMg8In4 cuboctahedra.
DOI: 10.17188/1748134
title: Materials Data on Ba2PuTaO6 by Materials Project

description: Ba2PuTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PuO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 3.05 Å. Pu3+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.29 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pu3+, and one Ta5+ atom.
DOI: 10.17188/1748135
title: Materials Data on Mn3Se3O10 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: 10.17188/1748136
title: Materials Data on Yb3Eu by Materials Project

description: Yb3Eu crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight Yb and four equivalent Eu atoms to form YbYb8Eu4 cuboctahedra that share corners with twelve equivalent YbYb8Eu4 cuboctahedra, edges with eight equivalent EuYb12 cuboctahedra, edges with sixteen YbYb8Eu4 cuboctahedra, faces with four equivalent EuYb12 cuboctahedra, and faces with fourteen YbYb8Eu4 cuboctahedra. All Yb–Yb bond lengths are 3.89 Å. All Yb–Eu bond lengths are 3.89 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Eu atoms to form YbYb8Eu4 cuboctahedra that share corners with four equivalent YbYb8Eu4 cuboctahedra, corners with eight equivalent EuYb12 cuboctahedra, edges with twenty-four YbYb8Eu4 cuboctahedra, faces with six equivalent EuYb12 cuboctahedra, and faces with twelve YbYb8Eu4 cuboctahedra. All Yb–Eu bond lengths are 3.89 Å. Eu is bonded to twelve Yb atoms to form EuYb12 cuboctahedra that share corners with four equivalent EuYb12 cuboctahedra, corners with eight equivalent YbYb8Eu4 cuboctahedra, edges with eight equivalent EuYb12 cuboctahedra, edges with sixteen equivalent YbYb8Eu4 cuboctahedra, faces with four equivalent EuYb12 cuboctahedra, and faces with fourteen YbYb8Eu4 cuboctahedra.
DOI: 10.17188/1748138
title: Materials Data on Li4Mn5Co(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: 10.17188/1748139
title: Materials Data on Ca8Mn7CrO24 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: 10.17188/1748140
title: Materials Data on Cs3TiF6 by Materials Project

description: Cs3TiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent TiF6 octahedra. All Cs–F bond lengths are 3.45 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 2.00 Å. F1- is bonded in a 2-coordinate geometry to five Cs1+ and one Ti3+ atom.
DOI: 10.17188/1748141
title: Materials Data on BaV2(P2O7)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: 10.17188/1748142
title: Materials Data on Pm2MgS4 by Materials Project

description: MgPm2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent PmS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.53 Å. Pm3+ is bonded to six equivalent S2- atoms to form PmS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent PmS6 octahedra. All Pm–S bond lengths are 2.83 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Pm3+ atoms.
DOI: 10.17188/1748143
title: Materials Data on LiMn2(CO4)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: 10.17188/1748145
title: Materials Data on YThCo10 by Materials Project

description: ThYCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.83–3.18 Å. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.84–3.16 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Th, two equivalent Y, and six Co atoms. There are four shorter (2.44 Å) and two longer (2.45 Å) Co–Co bond lengths. In the second Co site, Co is bonded to two equivalent Th, one Y, and six Co atoms to form distorted CoYTh2Co6 cuboctahedra that share corners with nineteen CoY2Th2Co8 cuboctahedra, edges with twelve CoY2Th2Co8 cuboctahedra, and faces with nine CoYTh2Co6 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.45 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four equivalent Y and eight Co atoms to form CoY4Co8 cuboctahedra that share corners with sixteen CoY2Th2Co8 cuboctahedra, edges with eighteen CoY2Th2Co8 cuboctahedra, and faces with ten CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.44 Å. In the fourth Co site, Co is bonded to four equivalent Th and eight Co atoms to form CoTh4Co8 cuboctahedra that share corners with twenty-four CoY2Th2Co8 cuboctahedra, edges with ten CoY2Th2Co8 cuboctahedra, and faces with fourteen CoYTh2Co6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. In the fifth Co site, Co is bonded to two equivalent Th, two equivalent Y, and eight Co atoms to form a mixture of edge, face, and corner-sharing CoY2Th2Co8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.48 Å) Co–Co bond lengths.
DOI: 10.17188/1748147
title: Materials Data on Ni(PtO2)3 by Materials Project

description: NiPt3O6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Pt–O bond length. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Pt–O bond distances ranging from 2.03–2.09 Å. Ni2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ni–O bond distances ranging from 2.17–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Ni2+ atoms to form ONi2Pt2 tetrahedra that share corners with ten ONi2Pt2 tetrahedra and edges with three ONiPt3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pt+3.33+ and one Ni2+ atom. In the third O2- site, O2- is bonded to three Pt+3.33+ and one Ni2+ atom to form distorted ONiPt3 tetrahedra that share corners with eight ONiPt3 tetrahedra and edges with two equivalent ONi2Pt2 tetrahedra.
DOI: 10.17188/1748149
title: Materials Data on Li2V5O12 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: 10.17188/1748150
title: Materials Data on EuGaCu by Materials Project

description: EuCuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Ga atoms. There are a spread of Eu–Cu bond distances ranging from 3.07–3.34 Å. There are a spread of Eu–Ga bond distances ranging from 3.11–3.35 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Eu, one Cu, and three equivalent Ga atoms. The Cu–Cu bond length is 2.68 Å. There are two shorter (2.59 Å) and one longer (2.80 Å) Cu–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 2.65 Å.
DOI: 10.17188/1748151
title: Materials Data on Fe4O13 by Materials Project

description: (FeO3)8O2 is Upper Bainite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional and consists of two water molecules and one FeO3 framework. In the FeO3 framework, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Fe atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.
DOI: 10.17188/1748152
title: Materials Data on Mg16Al12Cr by Materials Project

description: Mg16CrAl12 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 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Cr, and six equivalent Al atoms. The Mg–Cr bond length is 3.07 Å. All Mg–Al bond lengths are 3.05 Å. Cr is bonded in a distorted tetrahedral geometry to four equivalent Mg and twelve equivalent Al atoms. All Cr–Al bond lengths are 3.18 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Cr, and three equivalent Al atoms. There are one shorter (2.67 Å) and two longer (2.75 Å) Al–Al bond lengths.
DOI: 10.17188/1748153
title: Materials Data on HfAl2Zn by Materials Project

description: HfZnAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to four equivalent Zn and eight equivalent Al atoms to form HfAl8Zn4 cuboctahedra that share corners with twelve equivalent HfAl8Zn4 cuboctahedra, edges with eight equivalent ZnHf4Al8 cuboctahedra, edges with sixteen equivalent AlHf4Al4Zn4 cuboctahedra, faces with four equivalent ZnHf4Al8 cuboctahedra, faces with six equivalent HfAl8Zn4 cuboctahedra, and faces with eight equivalent AlHf4Al4Zn4 cuboctahedra. All Hf–Zn bond lengths are 2.88 Å. All Hf–Al bond lengths are 2.86 Å. Zn is bonded to four equivalent Hf and eight equivalent Al atoms to form ZnHf4Al8 cuboctahedra that share corners with twelve equivalent ZnHf4Al8 cuboctahedra, edges with eight equivalent HfAl8Zn4 cuboctahedra, edges with sixteen equivalent AlHf4Al4Zn4 cuboctahedra, faces with four equivalent HfAl8Zn4 cuboctahedra, faces with six equivalent ZnHf4Al8 cuboctahedra, and faces with eight equivalent AlHf4Al4Zn4 cuboctahedra. All Zn–Al bond lengths are 2.86 Å. Al is bonded to four equivalent Hf, four equivalent Zn, and four equivalent Al atoms to form AlHf4Al4Zn4 cuboctahedra that share corners with twelve equivalent AlHf4Al4Zn4 cuboctahedra, edges with eight equivalent HfAl8Zn4 cuboctahedra, edges with eight equivalent ZnHf4Al8 cuboctahedra, edges with eight equivalent AlHf4Al4Zn4 cuboctahedra, faces with four equivalent HfAl8Zn4 cuboctahedra, faces with four equivalent ZnHf4Al8 cuboctahedra, and faces with ten equivalent AlHf4Al4Zn4 cuboctahedra. All Al–Al bond lengths are 2.88 Å.
DOI: 10.17188/1748154
title: Materials Data on Na4U(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: 10.17188/1748156
title: Materials Data on GdDyZn2 by Materials Project

description: DyGdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Dy–Zn bond lengths are 3.11 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Gd–Zn bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Gd atoms.
DOI: 10.17188/1748157
title: Materials Data on Li2MnF4 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: 10.17188/1748158
title: Materials Data on LaMnO3 by Materials Project

description: LaMnO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.79 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.79 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Mn–O bond distances ranging from 1.99–2.03 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Mn–O bond distances ranging from 1.99–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mn3+ atoms.
DOI: 10.17188/1748159
title: Materials Data on CeAl3Cu by Materials Project

description: CeCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.31 Å. There are a spread of Ce–Al bond distances ranging from 3.16–3.39 Å. Cu is bonded in a 5-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.37 Å) and four longer (2.46 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Cu atom. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Ce and two equivalent Cu atoms.
DOI: 10.17188/1748160
title: Materials Data on Y2MnCrO6 by Materials Project

description: Y2CrMnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.68 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Cr4+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Cr4+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+, one Cr4+, and one Mn2+ atom to form distorted corner-sharing OY2MnCr trigonal pyramids.