cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704853
title: Materials Data on EuMg5 by Materials Project

description: Mg5Eu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted q6 geometry to eight Mg and two equivalent Eu atoms. There are four shorter (3.04 Å) and four longer (3.11 Å) Mg–Mg bond lengths. Both Mg–Eu bond lengths are 3.72 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Eu atoms to form distorted MgEu3Mg9 cuboctahedra that share corners with nine equivalent MgEu3Mg9 cuboctahedra, corners with nine equivalent EuMg12 cuboctahedra, edges with six equivalent MgEu3Mg9 cuboctahedra, faces with three equivalent EuMg12 cuboctahedra, and faces with five equivalent MgEu3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.45 Å. All Mg–Eu bond lengths are 3.45 Å. Eu is bonded to twelve Mg atoms to form EuMg12 cuboctahedra that share corners with eighteen equivalent MgEu3Mg9 cuboctahedra, edges with six equivalent EuMg12 cuboctahedra, faces with two equivalent EuMg12 cuboctahedra, and faces with six equivalent MgEu3Mg9 cuboctahedra.
DOI: 10.17188/1704855
title: Materials Data on FeSO6 by Materials Project

description: FeO3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and four FeO3 clusters. In each FeO3 cluster, Fe is bonded in a distorted trigonal non-coplanar geometry to three O atoms. All Fe–O bond lengths are 1.62 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1704856
title: Materials Data on Nd2Ge3Ir by Materials Project

description: Nd2IrGe3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to two equivalent Ir and ten Ge atoms to form a mixture of edge and face-sharing NdGe10Ir2 cuboctahedra. Both Nd–Ir bond lengths are 3.11 Å. There are a spread of Nd–Ge bond distances ranging from 3.25–3.34 Å. In the second Nd site, Nd is bonded to four equivalent Ir and eight Ge atoms to form a mixture of edge and face-sharing NdGe8Ir4 cuboctahedra. All Nd–Ir bond lengths are 3.27 Å. There are a spread of Nd–Ge bond distances ranging from 3.14–3.26 Å. Ir is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. All Ir–Ge bond lengths are 2.44 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.54 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Nd, two equivalent Ir, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Ir, and two equivalent Ge atoms.
DOI: 10.17188/1704857
title: Materials Data on CrFe3As4 by Materials Project

description: CrFe3As4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cr3+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with twelve FeAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four equivalent FeAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Cr–As bond distances ranging from 2.42–2.57 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight equivalent FeAs6 octahedra, edges with six FeAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Fe–As bond distances ranging from 2.36–2.54 Å. In the second Fe3+ site, Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with twelve FeAs6 octahedra, edges with two equivalent FeAs6 octahedra, edges with four equivalent CrAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Fe–As bond distances ranging from 2.35–2.56 Å. In the third Fe3+ site, Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with four equivalent FeAs6 octahedra, corners with eight equivalent CrAs6 octahedra, edges with six FeAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–As bond distances ranging from 2.32–2.46 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to one Cr3+ and five Fe3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to one Cr3+ and five Fe3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr3+ and four Fe3+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr3+ and four Fe3+ atoms.
DOI: 10.17188/1704858
title: Materials Data on MgH4(ClO5)2 by Materials Project

description: MgH4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two MgH4(O5Cl)2 ribbons oriented in the (0, 1, 0) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent ClO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.10 Å) Mg–O bond lengths. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 38°.
DOI: 10.17188/1704859
title: Materials Data on FeSnRh2 by Materials Project

description: Rh2FeSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2FeSn ribbons oriented in the (1, 0, 0) direction. Fe is bonded in a linear geometry to two equivalent Rh atoms. Both Fe–Rh bond lengths are 2.26 Å. Rh is bonded in a linear geometry to one Fe and one Sn atom. The Rh–Sn bond length is 2.50 Å. Sn is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1704860
title: Materials Data on KAl2Si4O11 by Materials Project

description: KAl2Si4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.98–3.31 Å. Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.69–1.97 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the fourth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms.
DOI: 10.17188/1704861
title: Materials Data on Be13Mo by Materials Project

description: Be13Mo crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are six inequivalent Be sites. In the first Be site, Be is bonded in a distorted single-bond geometry to two Be and one Mo atom. Both Be–Be bond lengths are 2.11 Å. The Be–Mo bond length is 2.17 Å. In the second Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.45 Å. In the third Be site, Be is bonded in a cuboctahedral geometry to twelve Be atoms. All Be–Be bond lengths are 2.28 Å. In the fourth Be site, Be is bonded to four equivalent Mo atoms to form corner-sharing BeMo4 tetrahedra. All Be–Mo bond lengths are 2.97 Å. In the fifth Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.45 Å. In the sixth Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. The Be–Be bond length is 2.45 Å. Mo is bonded in a 6-coordinate geometry to eight Be atoms.
DOI: 10.17188/1704863
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are four shorter (2.86 Å) and four longer (3.49 Å) Ca–S bond lengths. Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.37 Å) and four longer (2.56 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of corner and edge-sharing SCa2Sn2 tetrahedra.
DOI: 10.17188/1704864
title: Materials Data on Na6MoN4 by Materials Project

description: Na6MoN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.40 Å) and two longer (2.81 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.45 Å) and two longer (2.50 Å) Na–N bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Mo–N bond lengths are 1.91 Å. N3- is bonded in a 7-coordinate geometry to six Na1+ and one Mo6+ atom.
DOI: 10.17188/1704865
title: Materials Data on Li2VOF3 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: 10.17188/1704866
title: Materials Data on NClO4 by Materials Project

description: NClO4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four ammonia molecules and four ClO4 clusters. In each ClO4 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.
DOI: 10.17188/1704867
title: Materials Data on Mn3NbCu2(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: 10.17188/1704868
title: Materials Data on Li3Mn(CoO3)2 by Materials Project

description: Li3Mn(CoO3)2 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 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 2.11–2.24 Å. In the second 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 octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.93–2.19 Å. Co+3.50+ 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 4–6°. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn2+, and one Co+3.50+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1704869
title: Materials Data on DyCoGe by Materials Project

description: DyCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to four equivalent Co and six equivalent Ge atoms. There are a spread of Dy–Co bond distances ranging from 2.84–2.94 Å. There are a spread of Dy–Ge bond distances ranging from 2.96–3.19 Å. Co is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.44–2.55 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Co atoms.
DOI: 10.17188/1704870
title: Materials Data on Li2AlSi by Materials Project

description: Li2AlSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 1-coordinate geometry to four equivalent Li, three equivalent Al, and four equivalent Si atoms. There are three shorter (2.77 Å) and one longer (2.87 Å) Li–Li bond lengths. All Li–Al bond lengths are 2.87 Å. There are one shorter (2.65 Å) and three longer (2.87 Å) Li–Si bond lengths. Al is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Si atoms. All Al–Si bond lengths are 2.49 Å. Si is bonded in a 11-coordinate geometry to eight equivalent Li and three equivalent Al atoms.
DOI: 10.17188/1704871
title: Materials Data on KAu(Cl2O)2 by Materials Project

description: KAu(OCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.84 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.68 Å. Au is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.39 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent K and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one K and one Au atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Au atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one K and one Au atom. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to one Au and one O atom.
DOI: 10.17188/1704872
title: Materials Data on ZnPH5CNClO3 by Materials Project

description: ZnCPNH5O3Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZnCPNH5O3Cl sheets oriented in the (0, 1, 0) direction. Zn2+ is bonded to three O2- and one Cl1- atom to form ZnClO3 tetrahedra that share corners with three equivalent PCO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. The Zn–Cl bond length is 2.26 Å. C2- is bonded in a distorted tetrahedral geometry to one P5+, one N3-, and two H1+ atoms. The C–P bond length is 1.83 Å. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one NH3C tetrahedra and corners with three equivalent ZnClO3 tetrahedra. All P–O bond lengths are 1.54 Å. N3- is bonded to one C2- and three H1+ atoms to form distorted NH3C tetrahedra that share a cornercorner with one PCO3 tetrahedra. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1704873
title: Materials Data on RbGeB3O7 by Materials Project

description: RbB3GeO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.36 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one B3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms.
DOI: 10.17188/1704874
title: Materials Data on GaN 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: 10.17188/1704875
title: Materials Data on MgWO4 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: 10.17188/1704877
title: Materials Data on Te3Pd5 by Materials Project

description: Pd5Te3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to one Pd and four Te atoms. The Pd–Pd bond length is 2.60 Å. There are one shorter (2.58 Å) and three longer (2.99 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Te atoms. All Pd–Te bond lengths are 2.59 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Pd atoms. In the second Te site, Te is bonded in a tetrahedral geometry to four equivalent Pd atoms.