cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754039
title: Materials Data on MgZn5 by Materials Project

description: MgZn5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnZn12 cuboctahedra. Both Mg–Mg bond lengths are 2.89 Å. There are a spread of Mg–Zn bond distances ranging from 2.83–2.90 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with eight equivalent MgMg2Zn10 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.89 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnZn12 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.80–2.93 Å. In the third Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with six equivalent MgMg2Zn10 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.89 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.89 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg2Zn10 cuboctahedra, corners with twelve ZnMg2Zn10 cuboctahedra, edges with three equivalent MgMg2Zn10 cuboctahedra, edges with fifteen ZnZn12 cuboctahedra, faces with two equivalent MgMg2Zn10 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.89 Å.
DOI: 10.17188/1754042
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: 10.17188/1754043
title: Materials Data on TbBi3 by Materials Project

description: TbBi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Bi atoms to form a mixture of face and corner-sharing TbBi12 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.58 Å) Tb–Bi bond lengths. Bi is bonded in a 4-coordinate geometry to four equivalent Tb atoms.
DOI: 10.17188/1754045
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1754046
title: Materials Data on Li3Mn2CoO6 by Materials Project

description: Li3Mn2CoO6 is Caswellsilverite-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 two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.09–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.10–2.25 Å. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+2.50+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn+2.50+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1754047
title: Materials Data on Eu3Zn2(CuP2)2 by Materials Project

description: Eu3Zn2(CuP2)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six equivalent P3- atoms to form a mixture of corner, edge, and face-sharing EuP6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Eu–P bond lengths are 3.12 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent EuP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one EuP6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.98 Å) and three longer (3.13 Å) Eu–P bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.36 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent EuP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are three shorter (2.46 Å) and one longer (2.50 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six Eu2+ and three equivalent Cu1+ atoms. In the second P3- site, P3- is bonded to three equivalent Eu2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PEu3Zn4 pentagonal bipyramids.
DOI: 10.17188/1754048
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: 10.17188/1754050
title: Materials Data on TbZn12 by Materials Project

description: TbZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to twenty Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.09–3.38 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Tb and ten Zn atoms to form a mixture of corner, edge, and face-sharing ZnTb2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.72 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.70–2.95 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Tb and nine Zn atoms. The Zn–Zn bond length is 2.58 Å.
DOI: 10.17188/1754052
title: Materials Data on Li5Co2Ni5O12 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: 10.17188/1754053
title: Materials Data on Ho2(Ga3Ir)3 by Materials Project

description: Ho2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 3.01–3.16 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.58–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ir, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ho, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ho, three Ir, and five Ga atoms. There are one shorter (2.81 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.
DOI: 10.17188/1754054
title: Materials Data on Be4AlCr by Materials Project

description: Be4CrAl is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to six equivalent Be, three equivalent Cr, and three equivalent Al atoms to form a mixture of edge, face, and corner-sharing BeBe6Al3Cr3 cuboctahedra. There are three shorter (2.15 Å) and three longer (2.21 Å) Be–Be bond lengths. All Be–Cr bond lengths are 2.56 Å. All Be–Al bond lengths are 2.56 Å. Cr is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Al atoms. All Cr–Al bond lengths are 2.67 Å. Al is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Cr atoms.
DOI: 10.17188/1754055
title: Materials Data on Li3Mo2(PO4)3 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: 10.17188/1754057
title: Materials Data on NaZn4As3 by Materials Project

description: NaZn4As3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent As3- atoms to form NaAs6 octahedra that share corners with twelve ZnAs4 tetrahedra, edges with six equivalent NaAs6 octahedra, and edges with six equivalent ZnAs4 tetrahedra. All Na–As bond lengths are 3.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form distorted ZnAs4 tetrahedra that share corners with three equivalent NaAs6 octahedra, corners with ten ZnAs4 tetrahedra, edges with three equivalent NaAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (2.48 Å) and one longer (3.02 Å) Zn–As bond lengths. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with three equivalent NaAs6 octahedra, corners with twelve ZnAs4 tetrahedra, and edges with six ZnAs4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.48 Å) and three longer (2.65 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Na1+ and four Zn2+ atoms. In the second As3- site, As3- is bonded in a distorted body-centered cubic geometry to eight Zn2+ atoms.
DOI: 10.17188/1754058
title: Materials Data on Ca8Mn6Cr2O21 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: 10.17188/1754059
title: Materials Data on NdBMoO6 by Materials Project

description: NdMoBO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.58 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.41 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom.
DOI: 10.17188/1754060
title: Materials Data on PmBi3 by Materials Project

description: PmBi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to twelve equivalent Bi atoms to form a mixture of face and corner-sharing PmBi12 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.64 Å) Pm–Bi bond lengths. Bi is bonded in a 4-coordinate geometry to four equivalent Pm atoms.
DOI: 10.17188/1754061
title: Materials Data on Ba4Zn11Ge12 by Materials Project

description: Ba4Zn11Ge12 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight equivalent Ge atoms. All Ba–Ge bond lengths are 3.61 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Zn and twelve equivalent Ge atoms. All Ba–Zn bond lengths are 3.43 Å. All Ba–Ge bond lengths are 3.63 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four equivalent Ge atoms. All Zn–Ge bond lengths are 2.51 Å. In the second Zn site, Zn is bonded in a 3-coordinate geometry to one Ba and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.56 Å. Ge is bonded in a 3-coordinate geometry to three Ba and three Zn atoms.
DOI: 10.17188/1754062
title: Materials Data on Sc2ZnIn by Materials Project

description: Sc2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Sc–Zn bond lengths are 3.01 Å. All Sc–In bond lengths are 3.01 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1754063
title: Materials Data on Zn(FeO2)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: 10.17188/1754064
title: Materials Data on Na2VO3 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: 10.17188/1754065
title: Materials Data on CoNi2(PO4)2 by Materials Project

description: CoNi2(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Co–O bond distances ranging from 2.01–2.24 Å. 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 NiO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ni–O bond distances ranging from 2.03–2.21 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Ni–O bond distances ranging from 2.09–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four NiO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co2+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom.
DOI: 10.17188/1754067
title: Materials Data on Y3Mn3Ga2Ge by Materials Project

description: Y3Mn3GeGa2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to six equivalent Mn, three Ga, and two equivalent Ge atoms. There are a spread of Y–Mn bond distances ranging from 3.21–3.31 Å. There are one shorter (2.95 Å) and two longer (2.96 Å) Y–Ga bond lengths. Both Y–Ge bond lengths are 2.95 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Y, two equivalent Mn, three Ga, and one Ge atom. Both Mn–Mn bond lengths are 2.81 Å. There are two shorter (2.63 Å) and one longer (2.79 Å) Mn–Ga bond lengths. The Mn–Ge bond length is 2.76 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Mn atoms. In the second Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Y and six equivalent Mn atoms. Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Mn atoms.