cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752565
title: Materials Data on SmCoC2 by Materials Project

description: SmCoC2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight C+2.50- atoms. There are a spread of Sm–C bond distances ranging from 2.68–2.74 Å. Co2+ is bonded in a 4-coordinate geometry to four C+2.50- atoms. There are a spread of Co–C bond distances ranging from 1.92–1.99 Å. There are two inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 7-coordinate geometry to four equivalent Sm3+, two equivalent Co2+, and one C+2.50- atom. The C–C bond length is 1.38 Å. In the second C+2.50- site, C+2.50- is bonded in a 7-coordinate geometry to four equivalent Sm3+, two equivalent Co2+, and one C+2.50- atom.
DOI: 10.17188/1752566
title: Materials Data on LiV3P3(HO6)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: 10.17188/1752567
title: Materials Data on Li2Mn4Si4O13 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: 10.17188/1752568
title: Materials Data on Sr5Mn5O13 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: 10.17188/1752569
title: Materials Data on Li4Mn3Ni3(SnO8)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: 10.17188/1752570
title: Materials Data on AlFe2Ge by Materials Project

description: Fe2AlGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to four equivalent Al and four equivalent Ge atoms. All Fe–Al bond lengths are 2.48 Å. All Fe–Ge bond lengths are 2.48 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Ge atoms. All Al–Ge bond lengths are 2.86 Å. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Al atoms.
DOI: 10.17188/1752571
title: Materials Data on Na2Mo2O5 by Materials Project

description: Na2Mo2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.80 Å. There are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra, a cornercorner with one MoO4 tetrahedra, and a cornercorner with one MoO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Mo–O bond distances ranging from 2.00–2.16 Å. In the second Mo4+ site, Mo4+ is bonded to four O2- atoms to form distorted MoO4 trigonal pyramids that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mo–O bond distances ranging from 1.87–2.07 Å. In the third Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mo–O bond distances ranging from 1.92–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Mo4+ atoms to form distorted ONa4Mo2 octahedra that share corners with two equivalent ONa4Mo2 octahedra, corners with two equivalent ONa2Mo2 tetrahedra, corners with two equivalent ONa2Mo2 trigonal pyramids, and edges with two equivalent ONa4Mo2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Mo4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and two Mo4+ atoms to form ONa2Mo2 trigonal pyramids that share corners with four equivalent ONa4Mo2 octahedra and corners with two equivalent ONa2Mo2 tetrahedra. The corner-sharing octahedra tilt angles range from 39–68°. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and two Mo4+ atoms to form distorted ONa2Mo2 tetrahedra that share corners with four equivalent ONa4Mo2 octahedra and corners with two equivalent ONa2Mo2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 55–65°.
DOI: 10.17188/1752572
title: Materials Data on Bi4Se3N2 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: 10.17188/1752573
title: Materials Data on LiMnOF2 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: 10.17188/1752574
title: Materials Data on Li2Mn3(P2O7)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: 10.17188/1752575
title: Materials Data on Tb7PtI12 by Materials Project

description: Tb7PtI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to one Pt and five I atoms to form a mixture of distorted edge and corner-sharing TbPtI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Tb–Pt bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.13–3.35 Å. In the second Tb site, Tb is bonded to six equivalent I atoms to form edge-sharing TbI6 octahedra. All Tb–I bond lengths are 3.09 Å. Pt is bonded in an octahedral geometry to six equivalent Tb atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Tb atoms.
DOI: 10.17188/1752576
title: Materials Data on Sr3LaMnCrO8 by Materials Project

description: Sr3LaCrMnO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.77 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn2+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Cr octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Cr5+ atom to form distorted OSr3La2Cr octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Mn octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to four Sr2+, one La3+, and one Cr5+ atom to form distorted OSr4LaCr octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Mn octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn2+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr3LaMnCr octahedra, edges with eight OSr3La2Mn octahedra, and faces with four equivalent OSr3LaMnCr octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to three Sr2+, one La3+, one Cr5+, and one Mn2+ atom to form distorted OSr3LaMnCr octahedra that share corners with fourteen OSr3La2Mn octahedra, edges with two equivalent OSr3LaMnCr octahedra, and faces with eight OSr3La2Mn octahedra. The corner-sharing octahedra tilt angles range from 4–56°.
DOI: 10.17188/1752577
title: Materials Data on Li7(CoO3)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: 10.17188/1752578
title: Materials Data on Ba2MgTl by Materials Project

description: Ba2MgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2MgTl ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Mg and one Tl atom. The Ba–Mg bond length is 3.49 Å. The Ba–Tl bond length is 3.23 Å. Mg is bonded in a linear geometry to two equivalent Ba atoms. Tl is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1752579
title: Materials Data on Cr3O8 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: 10.17188/1752580
title: Materials Data on NaYbSiO4 by Materials Project

description: NaYbSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent YbO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent YbO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. Yb3+ is bonded to six O2- atoms to form YbO6 pentagonal pyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent YbO6 pentagonal pyramids, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Yb–O bond distances ranging from 2.31–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent YbO6 pentagonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one YbO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Yb3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Yb3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Yb3+, and one Si4+ atom.
DOI: 10.17188/1752581
title: Materials Data on CdSiN2 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: 10.17188/1752583
title: Materials Data on Rb3Yb by Materials Project

description: Rb3Yb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Yb atoms. All Rb–Rb bond lengths are 4.63 Å. All Rb–Yb bond lengths are 4.63 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Yb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1752584
title: Materials Data on Zn2CdN2 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: 10.17188/1752585
title: Materials Data on GdClO2 by Materials Project

description: GdO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.46 Å. There are two shorter (2.84 Å) and one longer (2.94 Å) Gd–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Gd atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Gd atoms.
DOI: 10.17188/1752586
title: Materials Data on Be2Ru by Materials Project

description: Be2Ru is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing BeBe6Ru6 cuboctahedra. All Be–Be bond lengths are 2.18 Å. All Be–Ru bond lengths are 2.55 Å. In the second Be site, Be is bonded to six Be and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing BeBe6Ru6 cuboctahedra. There are two shorter (2.15 Å) and two longer (2.21 Å) Be–Be bond lengths. There are two shorter (2.51 Å) and four longer (2.56 Å) Be–Ru bond lengths. Ru is bonded in a 12-coordinate geometry to twelve Be atoms.
DOI: 10.17188/1752587
title: Materials Data on Sr2Nd(FeO3)3 by Materials Project

description: Sr2Nd(FeO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.47–3.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two equivalent Nd, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two equivalent Nd, and two equivalent Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Nd, and two Fe atoms.
DOI: 10.17188/1752588
title: Materials Data on NiO2 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: 10.17188/1752589
title: Materials Data on Sr2FeH6 by Materials Project

description: Sr2FeH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent H1- atoms to form SrH12 cuboctahedra that share corners with twelve equivalent SrH12 cuboctahedra, faces with six equivalent SrH12 cuboctahedra, and faces with four equivalent FeH6 octahedra. All Sr–H bond lengths are 2.65 Å. Fe2+ is bonded to six equivalent H1- atoms to form FeH6 octahedra that share faces with eight equivalent SrH12 cuboctahedra. All Fe–H bond lengths are 1.62 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Fe2+ atom.
DOI: 10.17188/1752590
title: Materials Data on Pr2(Ga3Ru)3 by Materials Project

description: Pr2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.10–3.19 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.67 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.62–2.66 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Ru, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Pr, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.80–2.97 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Pr, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1752591
title: Materials Data on SmAlCu4 by Materials Project

description: SmCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.04 Å) and twelve longer (3.31 Å) Sm–Cu bond lengths. All Sm–Al bond lengths are 3.04 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Sm, six equivalent Cu, and three equivalent Al atoms to form CuSm3Al3Cu6 cuboctahedra that share corners with nine equivalent AlSm3Cu9 cuboctahedra, corners with twelve equivalent CuSm4Al2Cu6 cuboctahedra, edges with six equivalent CuSm3Al3Cu6 cuboctahedra, faces with three equivalent AlSm3Cu9 cuboctahedra, and faces with twenty CuSm3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. All Cu–Al bond lengths are 3.04 Å. In the second Cu site, Cu is bonded to four equivalent Sm, six Cu, and two equivalent Al atoms to form distorted CuSm4Al2Cu6 cuboctahedra that share corners with four equivalent AlSm3Cu9 cuboctahedra, corners with twenty CuSm3Al3Cu6 cuboctahedra, edges with ten equivalent CuSm4Al2Cu6 cuboctahedra, faces with six equivalent AlSm3Cu9 cuboctahedra, and faces with sixteen CuSm3Al3Cu6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.66 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.52 Å. Al is bonded to three equivalent Sm and nine Cu atoms to form distorted AlSm3Cu9 cuboctahedra that share corners with twenty-one CuSm3Al3Cu6 cuboctahedra, edges with six equivalent AlSm3Cu9 cuboctahedra, faces with two equivalent AlSm3Cu9 cuboctahedra, and faces with twenty-one CuSm3Al3Cu6 cuboctahedra.
DOI: 10.17188/1752592
title: Materials Data on MgAu3 by Materials Project

description: MgAu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Au atoms to form a mixture of face and corner-sharing MgAu12 cuboctahedra. All Mg–Au bond lengths are 2.93 Å. Au is bonded in a distorted square co-planar geometry to four equivalent Mg atoms.
DOI: 10.17188/1752593
title: Materials Data on BaYbCo4O7 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: 10.17188/1752594
title: Materials Data on Mn2Be3(SiO4)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