cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723451
title: Materials Data on Ca6V3Fe7O24 by Materials Project

description: Ca6V3Fe7O24 is Esseneite-like structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.71 Å. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–O bond lengths are 1.75 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent VO4 tetrahedra and corners with three equivalent FeO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.16 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Fe3+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe2 trigonal pyramids.
DOI: 10.17188/1723452
title: Materials Data on Rb2NdCuBr6 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: 10.17188/1723453
title: Materials Data on CuNiO2 by Materials Project

description: NiCuO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (1.97 Å) and four longer (2.26 Å) Cu–O bond lengths. O2- is bonded to three equivalent Ni2+ and three equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCu3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1723454
title: Materials Data on Mn3Ni3(TeO8)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: 10.17188/1723455
title: Materials Data on NaV3O8 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: 10.17188/1723456
title: Materials Data on La17Mn18O54 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: 10.17188/1723457
title: Materials Data on LiFe2(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: 10.17188/1723458
title: Materials Data on Nd3GaCo3 by Materials Project

description: Nd3Co3Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to six Co atoms. There are a spread of Nd–Co bond distances ranging from 2.80–3.32 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to seven Co atoms. There are a spread of Nd–Co bond distances ranging from 2.93–3.30 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Nd, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.53 Å. Both Co–Ga bond lengths are 2.43 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Nd and two equivalent Co atoms. Ga is bonded in a 12-coordinate geometry to four equivalent Co atoms.
DOI: 10.17188/1723459
title: Materials Data on Pr2Mn3Cu9As7 by Materials Project

description: Pr2Mn3Cu9As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six equivalent As3- atoms to form distorted PrAs6 pentagonal pyramids that share corners with six equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with twelve CuAs4 tetrahedra, and faces with two equivalent PrAs6 pentagonal pyramids. All Pr–As bond lengths are 3.08 Å. In the second Pr3+ site, Pr3+ is bonded to six equivalent As3- atoms to form distorted PrAs6 pentagonal pyramids that share corners with six equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three equivalent MnAs5 square pyramids, edges with nine CuAs4 tetrahedra, and faces with two equivalent PrAs6 pentagonal pyramids. All Pr–As bond lengths are 3.06 Å. Mn2+ is bonded to five As3- atoms to form distorted MnAs5 square pyramids that share corners with four PrAs6 pentagonal pyramids, corners with four equivalent MnAs5 square pyramids, corners with eight CuAs4 tetrahedra, an edgeedge with one PrAs6 pentagonal pyramid, edges with four equivalent MnAs5 square pyramids, and edges with seven CuAs4 tetrahedra. There are a spread of Mn–As bond distances ranging from 2.59–2.80 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with two equivalent PrAs6 pentagonal pyramids, corners with two equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three PrAs6 pentagonal pyramids, edges with two equivalent MnAs5 square pyramids, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.48–2.52 Å. In the second Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four PrAs6 pentagonal pyramids, corners with two equivalent MnAs5 square pyramids, corners with ten CuAs4 tetrahedra, an edgeedge with one PrAs6 pentagonal pyramid, edges with four equivalent MnAs5 square pyramids, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.44–2.53 Å. In the third Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with two equivalent PrAs6 pentagonal pyramids, corners with four equivalent MnAs5 square pyramids, corners with ten CuAs4 tetrahedra, edges with three PrAs6 pentagonal pyramids, an edgeedge with one MnAs5 square pyramid, and edges with four CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.50–2.54 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Pr3+, two equivalent Mn2+, and five Cu1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Pr3+, one Mn2+, and six Cu1+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1723460
title: Materials Data on BaCu2Ge3(HO5)2 by Materials Project

description: BaCu2Ge3(HO5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are six shorter (2.84 Å) and two longer (3.01 Å) Ba–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent GeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent GeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.58 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with four equivalent CuO6 octahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.89 Å) and four longer (1.96 Å) Ge–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms.
DOI: 10.17188/1723461
title: Materials Data on Mg2CrMo3S8 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: 10.17188/1723462
title: Materials Data on Ni2S3(NO6)2 by Materials Project

description: Ni2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Ni2(SO4)3 framework. In the Ni2(SO4)3 framework, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.07 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.08 Å) Ni–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ni2+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one S+3.33+ atom.
DOI: 10.17188/1723463
title: Materials Data on Sr2CrCO3F5 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: 10.17188/1723464
title: Materials Data on Dy(NiSb)2 by Materials Project

description: Dy(NiSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.32 Å) and four longer (3.38 Å) Dy–Sb bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.54 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.46 Å) and four longer (2.53 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Dy3+ and four equivalent Ni+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Dy3+ and five Ni+1.50+ atoms.
DOI: 10.17188/1723465
title: Materials Data on Ba3CN3 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: 10.17188/1723466
title: Materials Data on HoFeO3 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: 10.17188/1723467
title: Materials Data on TeMoWSe2S by Materials Project

description: MoTe2WSe2MoSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; one MoTe2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the MoTe2 sheet, Mo6+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. There are three shorter (2.70 Å) and three longer (2.71 Å) Mo–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1723468
title: Materials Data on Tm2TeO2 by Materials Project

description: Tm2TeO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to three equivalent Te2- and four equivalent O2- atoms. All Tm–Te bond lengths are 3.11 Å. There are one shorter (2.24 Å) and three longer (2.29 Å) Tm–O bond lengths. Te2- is bonded in a 6-coordinate geometry to six equivalent Tm3+ atoms. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra.
DOI: 10.17188/1723469
title: Materials Data on Tb2Ga3Fe by Materials Project

description: Tb2FeGa3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to three equivalent Fe and nine Ga atoms to form a mixture of edge and face-sharing TbGa9Fe3 cuboctahedra. All Tb–Fe bond lengths are 3.04 Å. There are three shorter (3.04 Å) and six longer (3.20 Å) Tb–Ga bond lengths. Fe is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.48 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Fe atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ga atoms.
DOI: 10.17188/1723470
title: Materials Data on FeOF 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: 10.17188/1723472
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.96 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.98 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.81 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 2.87 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.17 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.86 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.93–3.18 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.39 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.87 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. Both Si–Si bond lengths are 2.87 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.87 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to seven Mg atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.87 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.87 Å.
DOI: 10.17188/1723473
title: Materials Data on Pr2Al2Fe15 by Materials Project

description: Pr2Fe15Al2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.07–3.37 Å. The Pr–Al bond length is 3.12 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Al atoms to form distorted FePr2Al2Fe8 cuboctahedra that share corners with twenty-two FePr2Al2Fe8 cuboctahedra, edges with ten FePr3AlFe8 cuboctahedra, and faces with eighteen FePr2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. Both Fe–Al bond lengths are 2.60 Å. In the second Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FePr2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.71 Å. Both Fe–Al bond lengths are 2.77 Å. In the third Fe site, Fe is bonded to three equivalent Pr, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FePr3AlFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. The Fe–Al bond length is 2.61 Å. Al is bonded in a 6-coordinate geometry to one Pr, twelve Fe, and one Al atom. The Al–Al bond length is 2.57 Å.
DOI: 10.17188/1723474
title: Materials Data on LiTlAg2 by Materials Project

description: LiAg2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAg2Tl ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ag atoms. Both Li–Ag bond lengths are 2.62 Å. Ag is bonded in a linear geometry to one Li and one Tl atom. The Ag–Tl bond length is 2.89 Å. Tl is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1723475
title: Materials Data on K2W3O10 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