cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719328
title: Materials Data on La3(GeRh)2 by Materials Project

description: La3Rh2Ge2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.18 Å) and two longer (3.22 Å) La–Rh bond lengths. There are a spread of La–Ge bond distances ranging from 3.10–3.39 Å. In the second La site, La is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of La–Rh bond distances ranging from 2.93–3.31 Å. There are a spread of La–Ge bond distances ranging from 3.17–3.45 Å. Rh is bonded in a 10-coordinate geometry to six La and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.58–2.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven La and two equivalent Rh atoms. In the second Ge site, Ge is bonded to eight La and four equivalent Rh atoms to form a mixture of distorted edge, corner, and face-sharing GeLa8Rh4 cuboctahedra.
DOI: 10.17188/1719329
title: Materials Data on V2(CuO3)3 by Materials Project

description: V2(CuO3)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, a cornercorner with one VO4 tetrahedra, and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO5 square pyramids, a cornercorner with one VO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three VO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.77–2.40 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four VO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.22 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.67+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Cu+2.67+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cu+2.67+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cu+2.67+ atom.
DOI: 10.17188/1719330
title: Materials Data on H2C3N2O3 by Materials Project

description: C3H2N2O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four parabanic acid molecules. there are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.40 Å. The C–O bond length is 1.22 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.36 Å. The C–O bond length is 1.22 Å. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.37 Å. The C–O bond length is 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+3.33+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+3.33+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom.
DOI: 10.17188/1719331
title: Materials Data on Rb2TlSbI6 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: 10.17188/1719332
title: Materials Data on Li8Hf3 by Materials Project

description: Li8Hf3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a hexagonal planar geometry to six equivalent Li atoms. All Li–Li bond lengths are 2.79 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to six Li and two equivalent Hf atoms. All Li–Li bond lengths are 2.89 Å. Both Li–Hf bond lengths are 2.89 Å. Hf is bonded in a 5-coordinate geometry to four equivalent Li and one Hf atom. The Hf–Hf bond length is 2.42 Å.
DOI: 10.17188/1719333
title: Materials Data on Er5InNi2 by Materials Project

description: Er5Ni2In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Ni and two equivalent In atoms to form distorted ErIn2Ni4 octahedra that share corners with six equivalent ErIn2Ni4 octahedra, corners with sixteen equivalent ErIn2Ni3 trigonal bipyramids, and faces with eight equivalent ErIn2Ni3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–53°. All Er–Ni bond lengths are 3.01 Å. Both Er–In bond lengths are 3.34 Å. In the second Er site, Er is bonded to three equivalent Ni and two equivalent In atoms to form distorted ErIn2Ni3 trigonal bipyramids that share corners with four equivalent ErIn2Ni4 octahedra, corners with twelve equivalent ErIn2Ni3 trigonal bipyramids, edges with seven equivalent ErIn2Ni3 trigonal bipyramids, faces with two equivalent ErIn2Ni4 octahedra, and a faceface with one ErIn2Ni3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–62°. There are two shorter (2.83 Å) and one longer (2.92 Å) Er–Ni bond lengths. Both Er–In bond lengths are 3.24 Å. Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.66 Å. In is bonded in a distorted q6 geometry to ten Er atoms.
DOI: 10.17188/1719334
title: Materials Data on Mg5CdN4 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: 10.17188/1719336
title: Materials Data on Tb2MgS4 by Materials Project

description: MgTb2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.61 Å) and four longer (3.15 Å) Mg–S bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Tb–S bond distances ranging from 2.71–3.13 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Tb3+ atoms.
DOI: 10.17188/1719337
title: Materials Data on Ba2YNi3O7 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: 10.17188/1719338
title: Materials Data on ZrTa2N3 by Materials Project

description: ZrTa2N3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr2+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Zr–N bond lengths are 2.64 Å. Ta+3.50+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.13 Å. N3- is bonded to two equivalent Zr2+ and four equivalent Ta+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NZr2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1719339
title: Materials Data on TlBr3 by Materials Project

description: TlBr3 is alpha U structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four thallium(iii) bromide molecules. Tl3+ is bonded in a trigonal planar geometry to three Br1- atoms. There are one shorter (2.53 Å) and two longer (2.55 Å) Tl–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Tl3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Tl3+ atom.
DOI: 10.17188/1719340
title: Materials Data on K2ScInCl6 by Materials Project

description: K2ScInCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent InCl6 octahedra. All K–Cl bond lengths are 3.91 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 3.01 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one In1+ atom.
DOI: 10.17188/1719341
title: Materials Data on ZnGaAsSe by Materials Project

description: GaZnSeAs is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to one As3- and three equivalent Se2- atoms to form ZnAsSe3 tetrahedra that share corners with six equivalent ZnAsSe3 tetrahedra and corners with six equivalent GaAs3Se tetrahedra. The Zn–As bond length is 2.46 Å. All Zn–Se bond lengths are 2.50 Å. Ga3+ is bonded to three equivalent As3- and one Se2- atom to form GaAs3Se tetrahedra that share corners with six equivalent ZnAsSe3 tetrahedra and corners with six equivalent GaAs3Se tetrahedra. All Ga–As bond lengths are 2.47 Å. The Ga–Se bond length is 2.51 Å. As3- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form AsZnGa3 tetrahedra that share corners with six equivalent AsZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra. Se2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SeZn3Ga tetrahedra that share corners with six equivalent AsZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra.
DOI: 10.17188/1719342
title: Materials Data on MnAsH3O5 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: 10.17188/1719343
title: Materials Data on KZn(H2Br)3 by Materials Project

description: KZnH4Br3H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one KZnH4Br3 framework. In the KZnH4Br3 framework, K1+ is bonded to six Br1- atoms to form a mixture of distorted corner and edge-sharing KBr6 pentagonal pyramids. There are a spread of K–Br bond distances ranging from 3.45–3.76 Å. Zn2+ is bonded in a trigonal planar geometry to three Br1- atoms. There are two shorter (2.34 Å) and one longer (2.39 Å) Zn–Br bond lengths. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Br1- atom. The H–Br bond length is 2.38 Å. In the second H site, H is bonded in a distorted bent 120 degrees geometry to one H and one Br1- atom. The H–H bond length is 1.10 Å. The H–Br bond length is 2.77 Å. In the third H site, H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.84 Å. In the fourth H site, H is bonded in a linear geometry to two H atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Zn2+, and two H atoms.
DOI: 10.17188/1719344
title: Materials Data on Sm2(CoCu)5 by Materials Project

description: Sm2(CoCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six Co and twelve Cu atoms. There are four shorter (2.88 Å) and two longer (2.98 Å) Sm–Co bond lengths. There are eight shorter (3.22 Å) and four longer (3.23 Å) Sm–Cu bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to ten Co and eight equivalent Cu atoms. There are a spread of Sm–Co bond distances ranging from 2.83–3.23 Å. All Sm–Cu bond lengths are 3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Sm, five Co, and four equivalent Cu atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.97 Å. All Co–Cu bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Sm, two equivalent Co, and six Cu atoms. There are two shorter (2.47 Å) and four longer (2.50 Å) Co–Cu bond lengths. In the third Co site, Co is bonded to four equivalent Sm, four equivalent Co, and four equivalent Cu atoms to form CoSm4Co4Cu4 cuboctahedra that share corners with four equivalent CoSm4Co4Cu4 cuboctahedra, corners with twelve CuSm4Co5Cu3 cuboctahedra, edges with two equivalent CoSm4Co4Cu4 cuboctahedra, edges with eight equivalent CuSm4Co5Cu3 cuboctahedra, faces with two equivalent CoSm4Co4Cu4 cuboctahedra, and faces with eight equivalent CuSm4Co5Cu3 cuboctahedra. All Co–Cu bond lengths are 2.47 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Sm, four equivalent Co, and four equivalent Cu atoms to form CuSm4Co4Cu4 cuboctahedra that share corners with four equivalent CoSm4Co4Cu4 cuboctahedra, corners with twelve CuSm4Co5Cu3 cuboctahedra, edges with ten CuSm4Co5Cu3 cuboctahedra, and faces with ten CuSm4Co4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to four Sm, five Co, and three Cu atoms to form CuSm4Co5Cu3 cuboctahedra that share corners with two equivalent CoSm4Co4Cu4 cuboctahedra, corners with fourteen CuSm4Co4Cu4 cuboctahedra, edges with two equivalent CoSm4Co4Cu4 cuboctahedra, edges with eight CuSm4Co5Cu3 cuboctahedra, faces with two equivalent CoSm4Co4Cu4 cuboctahedra, and faces with eight CuSm4Co4Cu4 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Cu–Cu bond lengths.
DOI: 10.17188/1719345
title: Materials Data on LiNi(WO4)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: 10.17188/1719347
title: Materials Data on Mg7(SiO7)2 by Materials Project

description: Mg7(SiO7)2 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with five MgO6 octahedra, corners with three SiO4 tetrahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Mg–O bond distances ranging from 1.97–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.32 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of distorted corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (1.98 Å) and three longer (2.07 Å) Mg–O bond lengths. 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 nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. All Si–O bond lengths are 1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a see-saw-like geometry to four Mg atoms. In the second O site, O is bonded in a distorted trigonal pyramidal geometry to three equivalent Mg and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg and one Si atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom.
DOI: 10.17188/1719349
title: Materials Data on TaCrP by Materials Project

description: TaCrP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Ta–P bond distances ranging from 2.59–2.69 Å. Cr is bonded in a 4-coordinate geometry to four equivalent P atoms. There are two shorter (2.33 Å) and two longer (2.40 Å) Cr–P bond lengths. P is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Cr atoms.
DOI: 10.17188/1719350
title: Materials Data on Sr3CuN3 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: 10.17188/1719351
title: Materials Data on Sr2HgBi by Materials Project

description: Sr2HgBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2HgBi ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Hg and one Bi atom. The Sr–Hg bond length is 3.51 Å. The Sr–Bi bond length is 3.00 Å. Hg is bonded in a linear geometry to two equivalent Sr atoms. Bi is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1719352
title: Materials Data on Li6Nb3V3O16 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: 10.17188/1719353
title: Materials Data on Li24Ti7Cr5O36 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: 10.17188/1719355
title: Materials Data on Ho3Si2(SnRh3)3 by Materials Project

description: Ho3Si2(Rh3Sn)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to ten Rh and two equivalent Si atoms. There are a spread of Ho–Rh bond distances ranging from 2.89–3.15 Å. Both Ho–Si bond lengths are 3.00 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ho, two equivalent Sn, and two equivalent Si atoms. Both Rh–Sn bond lengths are 2.78 Å. Both Rh–Si bond lengths are 2.42 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ho and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.72 Å. Sn is bonded in a distorted body-centered cubic geometry to eight Rh atoms. Si is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Rh atoms.