cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723246
title: Materials Data on DyCu5Sn by Materials Project

description: DyCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Dy–Cu bond distances ranging from 2.88–3.39 Å. There are two shorter (3.28 Å) and two longer (3.40 Å) Dy–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Dy, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuDy3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Dy, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuDy3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.56 Å. There are one shorter (2.76 Å) and one longer (2.78 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy, six Cu, and one Sn atom. The Cu–Cu bond length is 3.04 Å. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Dy, five Cu, and three equivalent Sn atoms. There are one shorter (2.63 Å) and two longer (3.01 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Dy and ten Cu atoms.
DOI: 10.17188/1723247
title: Materials Data on LiFeP2O7 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: 10.17188/1723248
title: Materials Data on Ba3Cd(SiO4)2 by Materials Project

description: Ba3Cd(SiO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent SiO4 tetrahedra, and faces with two equivalent CdO6 octahedra. There are six shorter (2.91 Å) and six longer (3.36 Å) Ba–O bond lengths. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Cd–O bond lengths are 2.32 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CdO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.62 Å) and three longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cd2+, and one Si4+ atom.
DOI: 10.17188/1723249
title: Materials Data on Cs2ScAuF6 by Materials Project

description: Cs2ScAuF6 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 ScF6 octahedra, and faces with four equivalent AuF6 octahedra. All Cs–F bond lengths are 3.26 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 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 Sc–F bond lengths are 2.04 Å. Au1+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.55 Å. F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Au1+ atom.
DOI: 10.17188/1723250
title: Materials Data on PdPt3 by Materials Project

description: Pt3Pd is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to eight Pt+0.67- and four equivalent Pd2+ atoms to form PtPd4Pt8 cuboctahedra that share corners with twelve equivalent PtPd4Pt8 cuboctahedra, edges with eight equivalent PdPt12 cuboctahedra, edges with sixteen PtPd4Pt8 cuboctahedra, faces with four equivalent PdPt12 cuboctahedra, and faces with fourteen PtPd4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.81 Å. All Pt–Pd bond lengths are 2.81 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Pd2+ atoms to form PtPd4Pt8 cuboctahedra that share corners with four equivalent PtPd4Pt8 cuboctahedra, corners with eight equivalent PdPt12 cuboctahedra, edges with twenty-four PtPd4Pt8 cuboctahedra, faces with six equivalent PdPt12 cuboctahedra, and faces with twelve PtPd4Pt8 cuboctahedra. All Pt–Pd bond lengths are 2.81 Å. Pd2+ is bonded to twelve Pt+0.67- atoms to form PdPt12 cuboctahedra that share corners with four equivalent PdPt12 cuboctahedra, corners with eight equivalent PtPd4Pt8 cuboctahedra, edges with eight equivalent PdPt12 cuboctahedra, edges with sixteen equivalent PtPd4Pt8 cuboctahedra, faces with four equivalent PdPt12 cuboctahedra, and faces with fourteen PtPd4Pt8 cuboctahedra.
DOI: 10.17188/1723251
title: Materials Data on LiMg4SnO8 by Materials Project

description: LiMg4SnO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent MgO6 octahedra, corners with three equivalent SnO6 octahedra, and edges with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There is one shorter (1.85 Å) and three longer (2.00 Å) Li–O bond length. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent MgO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four equivalent MgO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. In the second Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.98 Å) and three longer (2.00 Å) Mg–O bond length. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six equivalent MgO6 octahedra, corners with three equivalent MgO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.08 Å) and three longer (2.14 Å) Sn–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Sn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Mg, and one Sn atom. In the fourth O site, O is bonded in a distorted tetrahedral geometry to one Li and three equivalent Mg atoms.
DOI: 10.17188/1723252
title: Materials Data on Li4FeSb(TeO6)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: 10.17188/1723253
title: Materials Data on Na2PrO3 by Materials Project

description: Na2PrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PrO6 octahedra, edges with four PrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Na–O bond distances ranging from 2.51–2.67 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PrO6 octahedra, edges with four PrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.54 Å) and four longer (2.59 Å) Na–O bond lengths. There are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Pr–O bond distances ranging from 2.39–2.41 Å. In the second Pr4+ site, Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are two shorter (2.37 Å) and four longer (2.38 Å) Pr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Na1+ and two Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to four Na1+ and two Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1723255
title: Materials Data on CaPO4 by Materials Project

description: CaPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.88 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ca and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom.
DOI: 10.17188/1723256
title: Materials Data on TbPt by Materials Project

description: TbPt is alpha-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Tb–Pt bond distances ranging from 2.90–3.03 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Tb atoms.
DOI: 10.17188/1723257
title: Materials Data on CeCr2O10 by Materials Project

description: CeCr2O10 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CeCr2O10 sheet oriented in the (0, 0, 1) direction. Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.40 Å. Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.59–1.70 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ce and one Cr atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ce and one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ce and one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one Ce atom. In the sixth O site, O is bonded in a single-bond geometry to one Ce atom.
DOI: 10.17188/1723259
title: Materials Data on SbS4N3 by Materials Project

description: SbN3S4 is Heusler-like structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sb3+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Sb–S bond lengths are 2.61 Å. N+1.67+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All N–S bond lengths are 2.61 Å. S2- is bonded in a body-centered cubic geometry to two equivalent Sb3+ and six equivalent N+1.67+ atoms.
DOI: 10.17188/1723260
title: Materials Data on Sc3(Ge2Mo)2 by Materials Project

description: Sc3(MoGe2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Mo and six Ge atoms. Both Sc–Mo bond lengths are 3.17 Å. There are a spread of Sc–Ge bond distances ranging from 2.58–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Mo and six Ge atoms. There are one shorter (3.16 Å) and one longer (3.34 Å) Sc–Mo bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.61–2.80 Å. Mo is bonded in a 6-coordinate geometry to three Sc and seven Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.71–3.16 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Mo, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent Mo, and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Sc and four equivalent Mo atoms.
DOI: 10.17188/1723261
title: Materials Data on Na4P2NO16 by Materials Project

description: Na4P2NO16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.65 Å. P is bonded to one N and three O atoms to form corner-sharing PNO3 tetrahedra. The P–N bond length is 1.65 Å. There are a spread of P–O bond distances ranging from 1.50–1.70 Å. N is bonded in a bent 120 degrees geometry to two equivalent P atoms. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one P, and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a distorted water-like geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Na atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Na and one P atom.
DOI: 10.17188/1723262
title: Materials Data on Li5VO4F 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: 10.17188/1723263
title: Materials Data on SmS3(NO3)3 by Materials Project

description: (Sm(SO3)3)2(N2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one Sm(SO3)3 framework. In the Sm(SO3)3 framework, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.42 Å) and three longer (2.57 Å) Sm–O bond lengths. S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S+0.67+ atom.
DOI: 10.17188/1723264
title: Materials Data on MgSi3HO12 by Materials Project

description: MgSi3HO12 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one MgSi3HO12 ribbon oriented in the (0, 1, 0) direction. Mg is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.06 Å) Mg–O bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.77 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one H and two equivalent O atoms. Both O–O bond lengths are 1.49 Å. In the second O site, O is bonded in a distorted L-shaped geometry to one Si and one O atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one Si atom. In the sixth O site, O is bonded in a single-bond geometry to one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a single-bond geometry to one Si atom. In the ninth O site, O is bonded in a single-bond geometry to one Si atom.
DOI: 10.17188/1723265
title: Materials Data on Na2FeO3 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: 10.17188/1723266
title: Materials Data on Cr3HgF6 by Materials Project

description: Hg(CrF2)3 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three chromium(ii) fluoride molecules and one mercury molecule.
DOI: 10.17188/1723267
title: Materials Data on BaU2S5 by Materials Project

description: BaU2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.47 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–3.01 Å. In the second U4+ site, U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.70–2.88 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four U4+ atoms to form distorted SU4 trigonal pyramids that share corners with two equivalent SBa2U3 trigonal bipyramids, corners with two equivalent SU4 trigonal pyramids, edges with two equivalent SBa2U3 trigonal bipyramids, and an edgeedge with one SU4 trigonal pyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three U4+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three U4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three U4+ atoms to form distorted SBa2U3 trigonal bipyramids that share corners with four equivalent SBa2U3 trigonal bipyramids, corners with two equivalent SU4 trigonal pyramids, and edges with two equivalent SU4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms.