cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697675
title: Materials Data on NbReTc2 by Materials Project

description: NbReTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbReTc2 ribbons oriented in the (1, 0, 0) direction. Nb3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Nb–Tc bond lengths are 2.22 Å. Re3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Re–Tc bond lengths are 2.26 Å. Tc3- is bonded in a linear geometry to one Nb3+ and one Re3+ atom.
DOI: 10.17188/1697676
title: Materials Data on Cs2MnOF5 by Materials Project

description: Cs2MnOF5 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Cs is bonded to two equivalent O and ten F atoms to form distorted CsO2F10 cuboctahedra that share corners with twelve equivalent CsO2F10 cuboctahedra, faces with six equivalent CsO2F10 cuboctahedra, and faces with four equivalent MnF6 octahedra. Both Cs–O bond lengths are 3.48 Å. There are a spread of Cs–F bond distances ranging from 3.16–3.38 Å. Mn is bonded to six F atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–F bond distances ranging from 1.87–2.09 Å. O is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cs atoms. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to four equivalent Cs and two equivalent Mn atoms. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Mn atom. In the third F site, F is bonded in a single-bond geometry to four equivalent Cs and one Mn atom.
DOI: 10.17188/1697677
title: Materials Data on Y5Ni2Sb by Materials Project

description: Y5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted YNi4Sb2 octahedra that share corners with six equivalent YNi4Sb2 octahedra, corners with sixteen equivalent YNi3Sb2 trigonal bipyramids, and faces with eight equivalent YNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–52°. All Y–Ni bond lengths are 3.01 Å. Both Y–Sb bond lengths are 3.41 Å. In the second Y site, Y is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted YNi3Sb2 trigonal bipyramids that share corners with four equivalent YNi4Sb2 octahedra, corners with twelve equivalent YNi3Sb2 trigonal bipyramids, edges with seven equivalent YNi3Sb2 trigonal bipyramids, faces with two equivalent YNi4Sb2 octahedra, and a faceface with one YNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.89 Å) and one longer (2.98 Å) Y–Ni bond lengths. Both Y–Sb bond lengths are 3.26 Å. Ni is bonded in a 9-coordinate geometry to eight Y and one Ni atom. The Ni–Ni bond length is 2.76 Å. Sb is bonded in a 10-coordinate geometry to ten Y atoms.
DOI: 10.17188/1697678
title: Materials Data on HfCoSi by Materials Project

description: HfCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Co and five equivalent Si atoms. There are a spread of Hf–Co bond distances ranging from 2.77–3.04 Å. There are four shorter (2.73 Å) and one longer (2.74 Å) Hf–Si bond lengths. Co is bonded in a 12-coordinate geometry to six equivalent Hf and four equivalent Si atoms. There are a spread of Co–Si bond distances ranging from 2.33–2.46 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Co atoms.
DOI: 10.17188/1697679
title: Materials Data on H2W2O7 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: 10.17188/1697680
title: Materials Data on CeMoClO4 by Materials Project

description: CeMoO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.49 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–3.22 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.49 Å. There are a spread of Ce–Cl bond distances ranging from 2.92–3.23 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.99 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Mo6+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Ce3+ atoms.
DOI: 10.17188/1697681
title: Materials Data on MgCrSiO5 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: 10.17188/1697682
title: Materials Data on TiNiAs by Materials Project

description: TiNiAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to five equivalent As3- atoms to form distorted TiAs5 trigonal bipyramids that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent TiAs5 trigonal bipyramids, edges with six equivalent NiAs4 tetrahedra, and edges with six equivalent TiAs5 trigonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.61–2.69 Å. Ni1+ is bonded to four equivalent As3- atoms to form NiAs4 tetrahedra that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent TiAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and edges with six equivalent TiAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.36–2.43 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Ti2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1697683
title: Materials Data on Nd(BRu)4 by Materials Project

description: Nd(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent B3- atoms to form distorted NdB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent NdB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Nd–B bond distances ranging from 3.01–3.23 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent NdB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one NdB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent NdB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.17–2.31 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Nd3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.81 Å.
DOI: 10.17188/1697684
title: Materials Data on TbHo3 by Materials Project

description: Ho3Tb 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 Tb atoms to form HoTb4Ho8 cuboctahedra that share corners with twelve equivalent HoTb4Ho8 cuboctahedra, edges with eight equivalent TbHo12 cuboctahedra, edges with sixteen equivalent HoTb4Ho8 cuboctahedra, faces with four equivalent TbHo12 cuboctahedra, and faces with fourteen equivalent HoTb4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.53 Å. All Ho–Tb bond lengths are 3.53 Å. Tb is bonded to twelve equivalent Ho atoms to form TbHo12 cuboctahedra that share corners with twelve equivalent TbHo12 cuboctahedra, edges with twenty-four equivalent HoTb4Ho8 cuboctahedra, faces with six equivalent TbHo12 cuboctahedra, and faces with twelve equivalent HoTb4Ho8 cuboctahedra.
DOI: 10.17188/1697685
title: Materials Data on Zr6PI14 by Materials Project

description: Zr6PI14 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6PI14 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one P3- and five I1- atoms to form a mixture of edge and corner-sharing ZrPI5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–P bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.16 Å. In the second Zr+2.83+ site, Zr+2.83+ is bonded in a 5-coordinate geometry to one P3- and four I1- atoms. The Zr–P bond length is 2.46 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Zr–I bond lengths. P3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.83+ atoms.
DOI: 10.17188/1697686
title: Materials Data on Pr2Ni3P4 by Materials Project

description: Pr2Ni3P4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to nine P3- atoms. There are a spread of Pr–P bond distances ranging from 3.01–3.36 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.29 Å. In the second Ni2+ site, Ni2+ is bonded to four equivalent P3- atoms to form corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.28 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to five equivalent Pr3+, two equivalent Ni2+, and one P3- atom. The P–P bond length is 2.39 Å. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni2+, and one P3- atom.
DOI: 10.17188/1697687
title: Materials Data on RbNa2NiO2 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: 10.17188/1697688
title: Materials Data on La2Ge4Pd3Pt by Materials Project

description: La2PtPd3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to two equivalent Pt, six Pd, and eight Ge atoms. Both La–Pt bond lengths are 3.38 Å. All La–Pd bond lengths are 3.38 Å. All La–Ge bond lengths are 3.39 Å. Pt is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pt–Ge bond lengths are 2.56 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Pt, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four Pd, and one Ge atom.
DOI: 10.17188/1697689
title: Materials Data on Li4Ti4VCr4O18 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: 10.17188/1697690
title: Materials Data on Na3TbCl6 by Materials Project

description: (Na)2NaTbCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaTbCl6 framework. In the NaTbCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.63 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Tb3+ atom.
DOI: 10.17188/1697691
title: Materials Data on Rb2PtI5O2 by Materials Project

description: Rb2PtO2I5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb is bonded in a 1-coordinate geometry to two equivalent O and four I atoms. There are one shorter (2.88 Å) and one longer (3.40 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.50–3.82 Å. Pt is bonded to six I atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Pt–I bond distances ranging from 2.67–3.23 Å. O is bonded in a 3-coordinate geometry to two equivalent Rb and one I atom. The O–I bond length is 1.84 Å. There are four inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Pt atom. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to one Pt and two equivalent O atoms. In the third I site, I is bonded in a 4-coordinate geometry to three equivalent Rb and one Pt atom. In the fourth I site, I is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Pt atoms.
DOI: 10.17188/1697692
title: Materials Data on Dy2Al by Materials Project

description: Dy2Al is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Dy–Al bond distances ranging from 3.06–3.39 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Dy–Al bond distances ranging from 3.16–3.55 Å. Al is bonded in a 10-coordinate geometry to ten Dy atoms.
DOI: 10.17188/1697693
title: Materials Data on MnC5IO5 by Materials Project

description: IMn(CO)5 is alpha U structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four IMn(CO)5 clusters. Mn3+ is bonded in a 6-coordinate geometry to five C+1.60+ and one I1- atom. There is one shorter (1.84 Å) and four longer (1.88 Å) Mn–C bond length. The Mn–I bond length is 2.76 Å. There are two inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. I1- is bonded in a single-bond geometry to one Mn3+ atom.
DOI: 10.17188/1697695
title: Materials Data on NdFeNi4 by Materials Project

description: NdFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Nd–Fe bond lengths are 2.88 Å. There are three shorter (2.88 Å) and twelve longer (3.19 Å) Nd–Ni bond lengths. Fe is bonded to three equivalent Nd and nine Ni atoms to form distorted FeNd3Ni9 cuboctahedra that share corners with twenty-one NiNd3Fe3Ni6 cuboctahedra, edges with six equivalent FeNd3Ni9 cuboctahedra, faces with two equivalent FeNd3Ni9 cuboctahedra, and faces with twenty-one NiNd3Fe3Ni6 cuboctahedra. There are six shorter (2.45 Å) and three longer (2.88 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Nd, three equivalent Fe, and six equivalent Ni atoms to form distorted NiNd3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeNd3Ni9 cuboctahedra, corners with twelve equivalent NiNd4Fe2Ni6 cuboctahedra, edges with six equivalent NiNd3Fe3Ni6 cuboctahedra, faces with three equivalent FeNd3Ni9 cuboctahedra, and faces with twenty NiNd3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Nd, two equivalent Fe, and six Ni atoms to form NiNd4Fe2Ni6 cuboctahedra that share corners with four equivalent FeNd3Ni9 cuboctahedra, corners with twenty NiNd3Fe3Ni6 cuboctahedra, edges with ten equivalent NiNd4Fe2Ni6 cuboctahedra, faces with six equivalent FeNd3Ni9 cuboctahedra, and faces with sixteen NiNd3Fe3Ni6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths.
DOI: 10.17188/1697696
title: Materials Data on Cr2P3O11 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: 10.17188/1697697
title: Materials Data on CeAlNi4 by Materials Project

description: CeNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.95 Å) and twelve longer (3.22 Å) Ce–Ni bond lengths. All Ce–Al bond lengths are 2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ce, six equivalent Ni, and three equivalent Al atoms to form NiCe3Al3Ni6 cuboctahedra that share corners with nine equivalent AlCe3Ni9 cuboctahedra, corners with twelve equivalent NiCe4Al2Ni6 cuboctahedra, edges with six equivalent NiCe3Al3Ni6 cuboctahedra, faces with three equivalent AlCe3Ni9 cuboctahedra, and faces with twenty NiCe3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. All Ni–Al bond lengths are 2.95 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Al atoms to form distorted NiCe4Al2Ni6 cuboctahedra that share corners with four equivalent AlCe3Ni9 cuboctahedra, corners with twenty NiCe3Al3Ni6 cuboctahedra, edges with ten equivalent NiCe4Al2Ni6 cuboctahedra, faces with six equivalent AlCe3Ni9 cuboctahedra, and faces with sixteen NiCe3Al3Ni6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.46 Å. Al is bonded to three equivalent Ce and nine Ni atoms to form distorted AlCe3Ni9 cuboctahedra that share corners with twenty-one NiCe3Al3Ni6 cuboctahedra, edges with six equivalent AlCe3Ni9 cuboctahedra, faces with two equivalent AlCe3Ni9 cuboctahedra, and faces with twenty-one NiCe3Al3Ni6 cuboctahedra.
DOI: 10.17188/1697698
title: Materials Data on Co2OF3 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: 10.17188/1697699
title: Materials Data on InGeN2 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: 10.17188/1697700
title: Materials Data on Li(CoO2)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: 10.17188/1697701
title: Materials Data on Pu3Se4 by Materials Project

description: Pu3Se4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pu is bonded to eight equivalent Se atoms to form a mixture of distorted face, edge, and corner-sharing PuSe8 hexagonal bipyramids. There are four shorter (2.94 Å) and four longer (3.14 Å) Pu–Se bond lengths. Se is bonded to six equivalent Pu atoms to form a mixture of distorted face, edge, and corner-sharing SePu6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°.
DOI: 10.17188/1697702
title: Materials Data on UCrO4 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: 10.5258/soton/d1690
title: Computational data related to: "Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling"

description: Computational data related to landscapes of predicted crystal structures reported in: Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling