cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653615
title: Materials Data on CsAuF3 by Materials Project

description: CsAuF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent AuF6 octahedra. All Cs–F bond lengths are 3.23 Å. Au2+ is bonded to six equivalent F1- atoms to form AuF6 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 Au–F bond lengths are 2.28 Å. F1- is bonded to four equivalent Cs1+ and two equivalent Au2+ atoms to form a mixture of distorted edge, face, and corner-sharing FCs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1653617
title: Materials Data on EuO3 by Materials Project

description: EuO3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Eu is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.90 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Eu and two equivalent O atoms. Both O–O bond lengths are 1.73 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Eu and two equivalent O atoms. In the third O site, O is bonded in a square co-planar geometry to four equivalent Eu atoms.
DOI: 10.17188/1653619
title: Materials Data on Sm2TiGe2 by Materials Project

description: Sm2TiGe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sm2TiGe2 cluster. Sm is bonded in a distorted single-bond geometry to one Ge atom. The Sm–Ge bond length is 2.95 Å. Ti is bonded in a linear geometry to two equivalent Ge atoms. Both Ti–Ge bond lengths are 2.51 Å. Ge is bonded in a distorted linear geometry to one Sm and one Ti atom.
DOI: 10.17188/1653620
title: Materials Data on Li2MnP2HO8 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: 10.17188/1653621
title: Materials Data on La(NiSn)2 by Materials Project

description: LaNi2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Ni and eight Sn atoms. There are four shorter (3.34 Å) and four longer (3.44 Å) La–Ni bond lengths. There are four shorter (3.40 Å) and four longer (3.46 Å) La–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent La and five Sn atoms. There are one shorter (2.54 Å) and four longer (2.60 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ni atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent La and five Ni atoms.
DOI: 10.17188/1653622
title: Materials Data on Li2MnPCO7 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: 10.17188/1653623
title: Materials Data on Na9V14O35 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: 10.17188/1653624
title: Materials Data on Na3Ca2Fe5(SiO3)10 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: 10.17188/1653625
title: Materials Data on Li4V3P8O29 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: 10.17188/1653627
title: Materials Data on LiCd4(TcO3)4 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: 10.17188/1653629
title: Materials Data on Hf2InMo by Materials Project

description: Hf2MoIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2MoIn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Mo and one In atom. The Hf–Mo bond length is 2.31 Å. The Hf–In bond length is 2.91 Å. Mo is bonded in a linear geometry to two equivalent Hf atoms. In is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1653631
title: Materials Data on K2Sm2Mg(MoO4)4 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: 10.17188/1653632
title: Materials Data on RbSm2I5 by Materials Project

description: RbSm2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.62–3.94 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sm–I bond distances ranging from 3.20–3.61 Å. In the second Sm2+ site, Sm2+ is bonded to seven I1- atoms to form distorted edge-sharing SmI7 pentagonal bipyramids. There are a spread of Sm–I bond distances ranging from 3.18–3.36 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Sm2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sm2+ atoms. In the third I1- site, I1- is bonded to two equivalent Rb1+ and three Sm2+ atoms to form a mixture of distorted corner, edge, and face-sharing IRb2Sm3 square pyramids. In the fourth I1- site, I1- is bonded to two equivalent Rb1+ and three Sm2+ atoms to form a mixture of distorted corner, edge, and face-sharing IRb2Sm3 square pyramids. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Sm2+ atoms.
DOI: 10.17188/1653635
title: Materials Data on Sr2TiMoO6 by Materials Project

description: Sr2TiMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.99 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mo–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ti4+, and one Mo4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ti4+, and one Mo4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+, and one Mo4+ atom.
DOI: 10.17188/1653636
title: Materials Data on Li6CrFe3(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: 10.17188/1653637
title: Materials Data on Y(Al5Ru)2 by Materials Project

description: Y(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to four equivalent Ru and fourteen Al atoms. All Y–Ru bond lengths are 3.46 Å. There are a spread of Y–Al bond distances ranging from 3.16–3.34 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Y and two equivalent Ru atoms. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Y and two equivalent Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to one Y and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Y and two equivalent Ru atoms.
DOI: 10.17188/1653638
title: Materials Data on Li(CoO2)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: 10.17188/1653639
title: Materials Data on LiCoPO4 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: 10.17188/1653640
title: Materials Data on CaScAlSiO6 by Materials Project

description: CaScAlSiO6 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.77 Å. In the second Ca2+ site, 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. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.22 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent ScO6 octahedra. There are four shorter (2.07 Å) and two longer (2.26 Å) Sc–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two Sc3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OCaSc2Al tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sc3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1653642
title: Materials Data on Ce3Bi4Pt3 by Materials Project

description: Ce3Bi4Pt3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Pt and eight equivalent Bi atoms. All Ce–Pt bond lengths are 3.08 Å. There are four shorter (3.44 Å) and four longer (3.53 Å) Ce–Bi bond lengths. Pt is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Bi atoms. All Pt–Bi bond lengths are 2.83 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Pt atoms.
DOI: 10.17188/1653643
title: Materials Data on Dy(VFe5)2 by Materials Project

description: DyFe10V2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Dy–V bond lengths are 3.05 Å. There are a spread of Dy–Fe bond distances ranging from 3.01–3.21 Å. V is bonded in a 10-coordinate geometry to one Dy, one V, and twelve Fe atoms. The V–V bond length is 2.40 Å. There are a spread of V–Fe bond distances ranging from 2.58–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, two equivalent V, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeDy2V2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.59 Å. In the second Fe site, Fe is bonded to two equivalent Dy, two equivalent V, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeDy2V2Fe8 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.71 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, two equivalent V, and eight Fe atoms. Both Fe–Fe bond lengths are 2.60 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Dy, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.37 Å.
DOI: 10.17188/1653644
title: Materials Data on Mg2ReN3 by Materials Project

description: Mg2ReN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing MgN5 trigonal bipyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.35 Å. In the second Mg2+ site, Mg2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing MgN5 trigonal bipyramids. There are a spread of Mg–N bond distances ranging from 2.16–2.29 Å. Re5+ is bonded in a see-saw-like geometry to four N3- atoms. There are a spread of Re–N bond distances ranging from 1.87–2.01 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Re5+ atoms to form a mixture of distorted corner and edge-sharing NMg2Re2 trigonal pyramids. In the second N3- site, N3- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Re5+ atoms. In the third N3- site, N3- is bonded to four Mg2+ and one Re5+ atom to form NMg4Re trigonal bipyramids that share corners with five NMg4Re trigonal bipyramids, a cornercorner with one NMg2Re2 trigonal pyramid, edges with four NMg4Re trigonal bipyramids, and an edgeedge with one NMg2Re2 trigonal pyramid. In the fourth N3- site, N3- is bonded to four Mg2+ and one Re5+ atom to form NMg4Re trigonal bipyramids that share corners with five NMg4Re trigonal bipyramids, corners with two equivalent NMg2Re2 trigonal pyramids, and edges with five NMg4Re trigonal bipyramids.
DOI: 10.17188/1653646
title: Materials Data on SrMg2 by Materials Project

description: Mg2Sr is Magnesium tetraboride-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.52–3.87 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.41–3.92 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to three Sr and four Mg atoms. There are two shorter (3.05 Å) and two longer (3.25 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to five Sr and three Mg atoms. The Mg–Mg bond length is 2.99 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to four Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.08 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to four Sr and three Mg atoms.
DOI: 10.17188/1653647
title: Materials Data on Li10Fe3Co7O20 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: 10.17188/1653648
title: Materials Data on Ba4Pr2Cu6O13 by Materials Project

description: Ba4Pr2Cu6O13 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.97 Å. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.49 Å) and six longer (2.52 Å) Pr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.45 Å. In the second Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.88 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OBa2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1653649
title: Materials Data on Y6NiBr10 by Materials Project

description: Y6NiBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Ni bond length is 2.63 Å. There are a spread of Y–Br bond distances ranging from 2.91–3.07 Å. In the second Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Ni bond length is 2.65 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.07 Å. In the third Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Y–Ni bond length is 2.65 Å. There are a spread of Y–Br bond distances ranging from 2.82–3.07 Å. Ni is bonded in an octahedral geometry to six Y atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Y atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the fourth Br site, Br is bonded in a see-saw-like geometry to four Y atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to three Y atoms.