cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718517
title: Materials Data on SrLaVO4 by Materials Project

description: SrLaVO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.80 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.82 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.96–2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent V3+ atoms to form distorted OSr2La2V2 octahedra that share corners with fourteen OSr2La3V octahedra, edges with two equivalent OSr2La2V2 octahedra, and faces with eight OSr2La3V octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the second O2- site, O2- is bonded to two equivalent Sr2+, three equivalent La3+, and one V3+ atom to form distorted OSr2La3V octahedra that share corners with seventeen OSr2La3V octahedra, edges with eight OSr2La3V octahedra, and faces with four equivalent OSr2La2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to three equivalent Sr2+, two equivalent La3+, and one V3+ atom to form distorted OSr3La2V octahedra that share corners with seventeen OSr2La3V octahedra, edges with eight OSr2La3V octahedra, and faces with four equivalent OSr2La2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1718518
title: Materials Data on Bi2Se3 by Materials Project

description: Bi2Se3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.83–3.40 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.86–3.22 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Bi–Se bond distances ranging from 2.97–3.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Se2- site, Se2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing SeBi4 tetrahedra. In the third Se2- site, Se2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing SeBi4 tetrahedra.
DOI: 10.17188/1718519
title: Materials Data on SiH6(NF3)2 by Materials Project

description: SiH6(NF3)2 is Copper structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four SiH6(NF3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.70 Å) and four longer (1.73 Å) Si–F bond length. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1718520
title: Materials Data on KMnO3 by Materials Project

description: KMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All K–O bond lengths are 2.80 Å. Mn is bonded to six equivalent O atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.98 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Mn atoms.
DOI: 10.17188/1718521
title: Materials Data on Nd2FeSi3 by Materials Project

description: Nd2FeSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to three equivalent Fe and nine Si atoms to form a mixture of face and edge-sharing NdFe3Si9 cuboctahedra. All Nd–Fe bond lengths are 3.13 Å. There are three shorter (3.13 Å) and six longer (3.20 Å) Nd–Si bond lengths. Fe is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Fe–Si bond lengths are 2.33 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Si–Si bond lengths are 2.33 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Fe atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms.
DOI: 10.17188/1718522
title: Materials Data on Fe3Cu(SnS4)2 by Materials Project

description: Fe3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.27 Å) and two longer (2.35 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.31 Å) and two longer (2.35 Å) Cu–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu1+, and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+, one Cu1+, and one Sn3+ atom.
DOI: 10.17188/1718523
title: Materials Data on Ba3Er2MoO9 by Materials Project

description: Ba3Er2MoO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five equivalent ErO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.22 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six equivalent ErO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.23 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with three equivalent ErO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are three shorter (2.15 Å) and three longer (2.34 Å) Er–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There is four shorter (1.96 Å) and two longer (1.97 Å) Mo–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Er3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Er3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Er3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Er3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Er3+, and one Mo6+ atom.
DOI: 10.17188/1718524
title: Materials Data on Mn3(OF2)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: 10.17188/1718525
title: Materials Data on Li2V3CrO8 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: 10.17188/1718526
title: Materials Data on H11CSO8F3 by Materials Project

description: (H2)2(CF3)2(H9O4)2(SO3)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two fluoroform molecules, two hydrogen molecules, one hydrogen peroxide molecule, two hydrogen tetrahydrate molecules, and two sulfur trioxide molecules.
DOI: 10.17188/1718528
title: Materials Data on Pr2ZnPtO6 by Materials Project

description: Pr2PtZnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.81 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Pt–O bond distances ranging from 2.05–2.07 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are two shorter (2.08 Å) and four longer (2.14 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+, one Pt4+, and one Zn2+ atom to form distorted corner-sharing OPr2ZnPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Pt4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Pt4+, and one Zn2+ atom.
DOI: 10.17188/1718529
title: Materials Data on SrSn2Br6O5 by Materials Project

description: SrSn2O5Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.95 Å. Sn4+ is bonded in a 4-coordinate geometry to one O2- and three Br atoms. The Sn–O bond length is 1.90 Å. There are a spread of Sn–Br bond distances ranging from 2.51–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one O2-, and one Br atom. The O–O bond length is 1.23 Å. The O–Br bond length is 2.94 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to one Sr2+ and two equivalent Br atoms. Both O–Br bond lengths are 2.16 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sn4+ atom. In the second Br site, Br is bonded in a water-like geometry to one Sn4+ and one O2- atom. In the third Br site, Br is bonded in a bent 120 degrees geometry to one Sn4+ and one O2- atom.
DOI: 10.17188/1718530
title: Materials Data on Al5CuMo2 by Materials Project

description: Mo2CuAl5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with four equivalent MoAl12 cuboctahedra, corners with eight equivalent CuAl8Mo4 cuboctahedra, edges with eight equivalent MoAl8Cu4 cuboctahedra, edges with sixteen equivalent AlAl6Cu2Mo4 cuboctahedra, faces with two equivalent CuAl8Mo4 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with eight equivalent AlAl6Cu2Mo4 cuboctahedra. There are four shorter (2.67 Å) and eight longer (2.87 Å) Mo–Al bond lengths. In the second Mo site, Mo is bonded to four equivalent Cu and eight equivalent Al atoms to form MoAl8Cu4 cuboctahedra that share corners with four equivalent MoAl8Cu4 cuboctahedra, edges with eight equivalent MoAl12 cuboctahedra, edges with sixteen equivalent AlAl6Cu2Mo4 cuboctahedra, faces with four equivalent MoAl8Cu4 cuboctahedra, faces with four equivalent CuAl8Mo4 cuboctahedra, and faces with eight equivalent AlAl6Cu2Mo4 cuboctahedra. All Mo–Cu bond lengths are 2.67 Å. All Mo–Al bond lengths are 2.72 Å. Cu is bonded to four equivalent Mo and eight equivalent Al atoms to form CuAl8Mo4 cuboctahedra that share corners with four equivalent CuAl8Mo4 cuboctahedra, corners with eight equivalent MoAl12 cuboctahedra, edges with sixteen equivalent AlAl6Cu2Mo4 cuboctahedra, faces with four equivalent CuAl8Mo4 cuboctahedra, faces with six MoAl12 cuboctahedra, and faces with eight equivalent AlAl6Cu2Mo4 cuboctahedra. All Cu–Al bond lengths are 2.72 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four Mo, two equivalent Cu, and six Al atoms to form distorted AlAl6Cu2Mo4 cuboctahedra that share corners with twelve equivalent AlAl6Cu2Mo4 cuboctahedra, edges with four equivalent CuAl8Mo4 cuboctahedra, edges with eight MoAl12 cuboctahedra, edges with eight equivalent AlAl6Cu2Mo4 cuboctahedra, faces with two equivalent CuAl8Mo4 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with ten equivalent AlAl6Cu2Mo4 cuboctahedra. There are four shorter (2.67 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a square co-planar geometry to four equivalent Mo and eight equivalent Al atoms.
DOI: 10.17188/1718531
title: Materials Data on LiFe(SiO3)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: 10.17188/1718533
title: Materials Data on Cs2Cr4Cd(HO4)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: 10.6084/m9.figshare.13683961
title: Functional diversity of plant communities at edge and interior of a submontane Atlantic Forest: greater functional than compositional stability - Supplementary Material

description: Families and species found in a site of submontane seasonal forest, Chapada Diamantina, Northeastern Brazil, with their habits, the identification number (IN) used in the classification of functional groups, and voucher in the State University of Feira de Santana Herbarium (HUEFS).
DOI: 10.17188/1718534
title: Materials Data on Sr2FeO3 by Materials Project

description: Sr2FeO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Fe2+ atom to form OSr5Fe octahedra that share corners with eleven OSr4Fe2 octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1718536
title: Materials Data on Np(Mo3Se4)2 by Materials Project

description: Np1.0Mo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Np3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.85 Å) and six longer (3.09 Å) Np–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Np3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Np3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1718537
title: Materials Data on NdHf2F11 by Materials Project

description: NdHf2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.38 Å) and four longer (2.40 Å) Nd–F bond lengths. Hf4+ is bonded to seven F1- atoms to form distorted corner-sharing HfF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.03–2.10 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Hf4+ atom.
DOI: 10.17188/1718538
title: Materials Data on Zn(NCl2)2 by Materials Project

description: (ZnCl2)6N2(NCl)8(NCl2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, sixteen chloramine molecules, four dichloramine molecules, and twelve zinc chloride molecules.
DOI: 10.17188/1718539
title: Materials Data on Ce5Ge3 by Materials Project

description: Ce5Ge3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.03–3.21 Å. In the second Ce site, Ce is bonded to four equivalent Ge atoms to form distorted edge-sharing CeGe4 tetrahedra. All Ce–Ge bond lengths are 3.04 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Ce atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight equivalent Ce atoms.
DOI: 10.17188/1718541
title: Materials Data on CaH2 by Materials Project

description: CaH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.21–2.74 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Ca2+ atoms to form a mixture of corner, edge, and face-sharing HCa6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. In the second H1- site, H1- is bonded in a 5-coordinate geometry to five equivalent Ca2+ atoms.