cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705139
title: Materials Data on Pr2(AlCu)5 by Materials Project

description: Pr2(CuAl)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eight equivalent Cu and ten Al atoms. All Pr–Cu bond lengths are 3.40 Å. There are six shorter (3.19 Å) and four longer (3.34 Å) Pr–Al bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Cu and six Al atoms. There are four shorter (3.34 Å) and eight longer (3.43 Å) Pr–Cu bond lengths. There are two shorter (3.02 Å) and four longer (3.10 Å) Pr–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Pr, four equivalent Cu, and four equivalent Al atoms to form distorted CuPr4Al4Cu4 cuboctahedra that share corners with four equivalent CuPr4Al4Cu4 cuboctahedra, corners with four equivalent AlPr4Al4Cu4 cuboctahedra, edges with two equivalent CuPr4Al4Cu4 cuboctahedra, and faces with two equivalent CuPr4Al4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.75 Å. All Cu–Al bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four Pr, three Cu, and five Al atoms. There are one shorter (2.61 Å) and one longer (2.68 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.51–2.73 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to three Pr and six Cu atoms. In the second Al site, Al is bonded in a 11-coordinate geometry to three Pr, four equivalent Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.71 Å. In the third Al site, Al is bonded to four equivalent Pr, four equivalent Cu, and four equivalent Al atoms to form AlPr4Al4Cu4 cuboctahedra that share corners with four equivalent CuPr4Al4Cu4 cuboctahedra, corners with four equivalent AlPr4Al4Cu4 cuboctahedra, edges with two equivalent AlPr4Al4Cu4 cuboctahedra, and faces with two equivalent AlPr4Al4Cu4 cuboctahedra.
DOI: 10.17188/1705140
title: Materials Data on KSm(SeO4)2 by Materials Project

description: KSm(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.14 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.70 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Sm3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sm3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Se6+ atom.
DOI: 10.17188/1705141
title: Materials Data on CoTe(PbO3)2 by Materials Project

description: Pb2CoTeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are two shorter (2.10 Å) and four longer (2.14 Å) Co–O bond lengths. Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–3.17 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, four equivalent Pb2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, four equivalent Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, four equivalent Pb2+, and one Te4+ atom.
DOI: 10.17188/1705142
title: Materials Data on KBiPCO7 by Materials Project

description: KCBiPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.95 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.44 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. All P–O bond lengths are 1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi5+, and one P5+ atom.
DOI: 10.17188/1705143
title: Materials Data on Sr2LaMnCoO7 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: 10.17188/1705144
title: Materials Data on MgSb2O by Materials Project

description: MgSb2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Sb and one O2- atom. The Mg–Sb bond length is 2.95 Å. The Mg–O bond length is 1.95 Å. In the second Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Sb and one O2- atom. The Mg–Sb bond length is 2.94 Å. The Mg–O bond length is 1.95 Å. There are six inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.02 Å) and two longer (2.03 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.93 Å) and four longer (2.96 Å) Sb–O bond lengths. In the third Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Sb atoms. Both Sb–Sb bond lengths are 3.53 Å. In the fourth Sb site, Sb is bonded to eight Sb atoms to form a mixture of distorted edge and corner-sharing SbSb8 hexagonal bipyramids. All Sb–Sb bond lengths are 3.11 Å. In the fifth Sb site, Sb is bonded in a 2-coordinate geometry to one Mg2+, two equivalent Sb, and one O2- atom. The Sb–O bond length is 3.10 Å. In the sixth Sb site, Sb is bonded in a 2-coordinate geometry to one Mg2+, two equivalent Sb, and one O2- atom. The Sb–O bond length is 3.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and three Sb atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and three Sb atoms.
DOI: 10.17188/1705145
title: Materials Data on Fe4CN4 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: 10.17188/1705146
title: Materials Data on K2ScHgI6 by Materials Project

description: K2ScHgI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent HgI6 octahedra. All K–I bond lengths are 4.31 Å. Sc2+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.19 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc2+, and one Hg2+ atom.
DOI: 10.17188/1705147
title: Materials Data on CsMg6BO7 by Materials Project

description: CsMg6BO7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four equivalent O atoms. All Cs–O bond lengths are 2.53 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.95–2.44 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.97–2.44 Å. In the third Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.44 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of distorted edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Mg–O bond distances ranging from 1.91–2.49 Å. B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.35 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Mg and one B atom. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to two equivalent Cs and four Mg atoms to form OCs2Mg4 octahedra that share corners with four equivalent OCs2Mg4 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. In the fifth O site, O is bonded in a square co-planar geometry to four Mg atoms.
DOI: 10.17188/1705148
title: Materials Data on LiCoPO4 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: 10.17188/1705150
title: Materials Data on Ga2Sn3N4 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: 10.17188/1705151
title: Materials Data on Fe5(SiO4)3 by Materials Project

description: Fe3Fe2Si3O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight FeO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Fe–O bond distances ranging from 2.12–2.30 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two SiO4 tetrahedra, edges with three FeO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five FeO6 octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.40+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.40+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.40+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.40+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.40+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.40+ and one Si4+ atom.
DOI: 10.17188/1705152
title: Materials Data on LiSm3 by Materials Project

description: LiSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Sm atoms to form LiSm12 cuboctahedra that share corners with twelve equivalent LiSm12 cuboctahedra, edges with twenty-four equivalent SmLi4Sm8 cuboctahedra, faces with six equivalent LiSm12 cuboctahedra, and faces with twelve equivalent SmLi4Sm8 cuboctahedra. All Li–Sm bond lengths are 3.51 Å. Sm is bonded to four equivalent Li and eight equivalent Sm atoms to form SmLi4Sm8 cuboctahedra that share corners with twelve equivalent SmLi4Sm8 cuboctahedra, edges with eight equivalent LiSm12 cuboctahedra, edges with sixteen equivalent SmLi4Sm8 cuboctahedra, faces with four equivalent LiSm12 cuboctahedra, and faces with fourteen equivalent SmLi4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.51 Å.
DOI: 10.17188/1705153
title: Materials Data on La3Ni4(P2O)2 by Materials Project

description: La3Ni4P4O2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La(NiP)4 sheets oriented in the (0, 0, 1) direction and two LaO sheets oriented in the (0, 0, 1) direction. In each La(NiP)4 sheet, La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All La–P bond lengths are 3.12 Å. Ni+1.75+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.29 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Ni+1.75+, and one P3- atom. The P–P bond length is 2.61 Å. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Ni+1.75+ atoms. In each LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.36 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1705154
title: Materials Data on Ag5TePO4 by Materials Project

description: Ag5PTeO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted L-shaped geometry to two equivalent Te2- and two equivalent O2- atoms. There are one shorter (2.71 Å) and one longer (3.15 Å) Ag–Te bond lengths. Both Ag–O bond lengths are 2.38 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.56 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. Te2- is bonded in a 8-coordinate geometry to eight equivalent Ag1+ atoms. O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom.
DOI: 10.17188/1705155
title: Materials Data on CeZnAgAs2 by Materials Project

description: CeAgZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ce3+ is bonded to six As3- atoms to form CeAs6 octahedra that share corners with six equivalent AgAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent CeAs6 octahedra, edges with three equivalent AgAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.99 Å) and three longer (3.05 Å) Ce–As bond lengths. Ag1+ is bonded to four As3- atoms to form AgAs4 tetrahedra that share corners with six equivalent CeAs6 octahedra, corners with six equivalent AgAs4 tetrahedra, edges with three equivalent CeAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are three shorter (2.63 Å) and one longer (2.72 Å) Ag–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent CeAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent CeAs6 octahedra, and edges with three equivalent AgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. All Zn–As bond lengths are 2.65 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ce3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted AsCe3Zn3Ag pentagonal bipyramids that share corners with three equivalent AsCe3ZnAg3 pentagonal bipyramids and edges with twelve AsCe3Zn3Ag pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent Ce3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing AsCe3ZnAg3 pentagonal bipyramids.
DOI: 10.17188/1705156
title: Materials Data on Li5V3P8O29 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: 10.17188/1705157
title: Materials Data on Pu2SbAu by Materials Project

description: Pu2AuSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Sb atoms. All Pu–Au bond lengths are 3.22 Å. All Pu–Sb bond lengths are 3.22 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Pu atoms. Sb is bonded in a body-centered cubic geometry to eight equivalent Pu atoms.