cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741961
title: Materials Data on InAgP2O7 by Materials Project

description: AgInP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.07 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one In3+, and one P5+ atom.
DOI: 10.17188/1741962
title: Materials Data on Li3Nb4VO12 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: 10.17188/1741963
title: Materials Data on Cs3Er2I9 by Materials Project

description: Cs3Er2I9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine equivalent I1- atoms. There are three shorter (4.22 Å) and six longer (4.37 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra and faces with six equivalent ErI6 octahedra. There are six shorter (4.35 Å) and six longer (4.36 Å) Cs–I bond lengths. Er3+ is bonded to six I1- atoms to form ErI6 octahedra that share faces with three equivalent CsI12 cuboctahedra and a faceface with one ErI6 octahedra. There are three shorter (2.92 Å) and three longer (3.13 Å) Er–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Er3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Er3+ atoms.
DOI: 10.17188/1741964
title: Materials Data on Ce4Sm by Materials Project

description: SmCe4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Ce atoms to form SmCe6Sm6 cuboctahedra that share corners with six equivalent SmCe6Sm6 cuboctahedra, corners with six CeCe12 cuboctahedra, edges with six equivalent SmCe6Sm6 cuboctahedra, edges with eighteen CeCe9Sm3 cuboctahedra, faces with six equivalent SmCe6Sm6 cuboctahedra, and faces with twelve equivalent CeCe9Sm3 cuboctahedra. All Sm–Sm bond lengths are 3.39 Å. All Sm–Ce bond lengths are 3.51 Å. There are six inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Sm and nine Ce atoms to form CeCe9Sm3 cuboctahedra that share corners with twelve CeCe9Sm3 cuboctahedra, edges with six equivalent SmCe6Sm6 cuboctahedra, edges with eighteen CeCe9Sm3 cuboctahedra, faces with six equivalent SmCe6Sm6 cuboctahedra, and faces with twelve CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.35 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.39 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.39 Å. In the sixth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 Å) Ce–Ce bond lengths.
DOI: 10.17188/1741965
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.12 Å) and two longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.15 Å) and two longer (2.28 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.97–2.29 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 2.00–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1741968
title: Materials Data on Nd(P3Ru)4 by Materials Project

description: Nd(RuP3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent P1- atoms to form NdP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Nd–P bond lengths are 3.12 Å. Ru+2.25+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent NdP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.37 Å. P1- is bonded in a 5-coordinate geometry to one Nd3+, two equivalent Ru+2.25+, and two equivalent P1- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–P bond lengths.
DOI: 10.17188/1741969
title: Materials Data on KSrVO4 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: 10.17188/1741971
title: Materials Data on SnMo12PbS16 by Materials Project

description: Mo12PbSnS16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.58 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.55 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.56 Å. Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.15 Å. Sn2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Sn–S bond distances ranging from 2.80–3.13 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Sn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Sn2+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Sn2+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Pb2+ atom.
DOI: 10.17188/1741972
title: Materials Data on Sr3(GaIr)4 by Materials Project

description: Sr3(IrGa)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Ir and four equivalent Ga atoms. All Sr–Ir bond lengths are 3.24 Å. All Sr–Ga bond lengths are 3.21 Å. Ir is bonded in a 4-coordinate geometry to three equivalent Sr, three equivalent Ir, and four equivalent Ga atoms. All Ir–Ir bond lengths are 2.81 Å. There are one shorter (2.45 Å) and three longer (2.60 Å) Ir–Ga bond lengths. Ga is bonded in a 7-coordinate geometry to three equivalent Sr and four equivalent Ir atoms.
DOI: 10.17188/1741973
title: Materials Data on KC by Materials Project

description: KC1 is Halite, Rock Salt structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded to six equivalent C atoms to form a mixture of edge and corner-sharing KC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of K–C bond distances ranging from 3.06–3.12 Å. C is bonded to six equivalent K atoms to form a mixture of edge and corner-sharing CK6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1741974
title: Materials Data on LaAg2Hg by Materials Project

description: LaAg2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Hg atoms. All La–Ag bond lengths are 3.14 Å. All La–Hg bond lengths are 3.63 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent La and four equivalent Hg atoms. All Ag–Hg bond lengths are 3.14 Å. Hg is bonded in a 8-coordinate geometry to six equivalent La and eight equivalent Ag atoms.
DOI: 10.17188/1741976
title: Materials Data on La2P2AuO by Materials Project

description: La2AuP2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to four P3- and three equivalent O2- atoms. There are a spread of La–P bond distances ranging from 3.06–3.33 Å. There are two shorter (2.42 Å) and one longer (2.44 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a distorted single-bond geometry to seven P3- and one O2- atom. There are a spread of La–P bond distances ranging from 3.04–3.38 Å. The La–O bond length is 2.42 Å. Au2+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.44 Å) and one longer (2.51 Å) Au–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to six La3+, one Au2+, and one P3- atom. The P–P bond length is 2.22 Å. In the second P3- site, P3- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Au2+ atoms. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1741977
title: Materials Data on AuNCl3 by Materials Project

description: AuNCl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AuNCl3 clusters. Au5+ is bonded in a rectangular see-saw-like geometry to one N2- and three Cl1- atoms. The Au–N bond length is 1.93 Å. There are two shorter (2.31 Å) and one longer (2.35 Å) Au–Cl bond lengths. N2- is bonded in a single-bond geometry to one Au5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom.
DOI: 10.17188/1741978
title: Materials Data on YbGdAg2 by Materials Project

description: YbGdAg2 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 eight equivalent Ag atoms. All Yb–Ag bond lengths are 3.17 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Gd–Ag bond lengths are 3.17 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Gd atoms.
DOI: 10.17188/1741979
title: Materials Data on BaSr(FeO2)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: 10.17188/1741980
title: Materials Data on SnO2 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: 10.17188/1741982
title: Materials Data on HoCoGe by Materials Project

description: HoCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Co and six equivalent Ge atoms. There are a spread of Ho–Co bond distances ranging from 2.88–3.00 Å. There are a spread of Ho–Ge bond distances ranging from 2.95–3.18 Å. Co is bonded in a 10-coordinate geometry to four equivalent Ho and four equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.45–2.59 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Co atoms.
DOI: 10.17188/1741983
title: Materials Data on ZnSi2WO6 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: 10.17188/1741984
title: Materials Data on HoCo3Ni2 by Materials Project

description: HoCo3Ni2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to twelve equivalent Co and six equivalent Ni atoms. All Ho–Co bond lengths are 3.14 Å. All Ho–Ni bond lengths are 2.79 Å. Co is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ni atoms to form CoHo4Co4Ni4 cuboctahedra that share corners with eight equivalent NiHo3Co6 cuboctahedra, corners with sixteen equivalent CoHo4Co4Ni4 cuboctahedra, edges with eight equivalent NiHo3Co6 cuboctahedra, edges with ten equivalent CoHo4Co4Ni4 cuboctahedra, faces with four equivalent NiHo3Co6 cuboctahedra, and faces with ten equivalent CoHo4Co4Ni4 cuboctahedra. All Co–Co bond lengths are 2.42 Å. All Co–Ni bond lengths are 2.45 Å. Ni is bonded to three equivalent Ho and six equivalent Co atoms to form distorted NiHo3Co6 cuboctahedra that share corners with twelve equivalent CoHo4Co4Ni4 cuboctahedra, corners with fifteen equivalent NiHo3Co6 cuboctahedra, edges with twelve equivalent CoHo4Co4Ni4 cuboctahedra, faces with five equivalent NiHo3Co6 cuboctahedra, and faces with six equivalent CoHo4Co4Ni4 cuboctahedra.
DOI: 10.17188/1741985
title: Materials Data on TiNi(PO4)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: 10.17188/1741986
title: Materials Data on Ce8Re13B12 by Materials Project

description: Ce8Re13B12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Ce, nine Re, and six equivalent B atoms. All Ce–Ce bond lengths are 3.09 Å. There are a spread of Ce–Re bond distances ranging from 3.22–3.38 Å. All Ce–B bond lengths are 2.79 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to three Ce, nine Re, and six B atoms. Both Ce–Ce bond lengths are 3.11 Å. There are a spread of Ce–Re bond distances ranging from 3.02–3.39 Å. There are a spread of Ce–B bond distances ranging from 2.79–3.14 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a cuboctahedral geometry to six equivalent Ce and six equivalent Re atoms. All Re–Re bond lengths are 2.83 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to six Ce and four B atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Re–B bond lengths. In the third Re site, Re is bonded in a 2-coordinate geometry to five Ce, one Re, and two equivalent B atoms. Both Re–B bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Ce, two equivalent Re, and three B atoms. There is two shorter (1.83 Å) and one longer (1.87 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ce, four Re, and one B atom.