cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757840
title: Materials Data on DyAg(WO4)2 by Materials Project

description: DyAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.56 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+, one W6+, and one Ag1+ atom.
DOI: 10.17188/1757842
title: Materials Data on LiMo2P2O11 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: 10.17188/1757843
title: Materials Data on CeNdAl2O6 by Materials Project

description: NdCeAl2O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.98 Å. Ce3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.97 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Ce3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Ce3+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Ce3+, and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Ce3+, and two equivalent Al3+ atoms.
DOI: 10.17188/1757844
title: Materials Data on FeCuTe2 by Materials Project

description: CuFeTe2 is lead oxide-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one CuFeTe2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to four equivalent Te2- atoms to form FeTe4 tetrahedra that share corners with four equivalent FeTe4 tetrahedra and edges with four equivalent CuTe4 tetrahedra. All Fe–Te bond lengths are 2.59 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with four equivalent FeTe4 tetrahedra. All Cu–Te bond lengths are 2.59 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1757845
title: Materials Data on Li4SnS4 by Materials Project

description: Li4SnS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SnS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent SnS4 tetrahedra, and faces with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.66–2.86 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent SnS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.44–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS6 octahedra, corners with four equivalent SnS4 tetrahedra, corners with eight LiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.41 Å) and one longer (2.44 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sn4+ atom to form distorted corner-sharing SLi4Sn trigonal bipyramids.
DOI: 10.17188/1757846
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1757847
title: Materials Data on Tb2Al3Co by Materials Project

description: Tb2CoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to three equivalent Co and nine equivalent Al atoms. All Tb–Co bond lengths are 3.22 Å. There are three shorter (3.12 Å) and six longer (3.20 Å) Tb–Al bond lengths. Co is bonded to six equivalent Tb and six equivalent Al atoms to form CoTb6Al6 cuboctahedra that share corners with six equivalent CoTb6Al6 cuboctahedra, corners with twelve equivalent AlTb6Al4Co2 cuboctahedra, edges with six equivalent CoTb6Al6 cuboctahedra, and faces with eighteen equivalent AlTb6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Tb, two equivalent Co, and four equivalent Al atoms to form distorted AlTb6Al4Co2 cuboctahedra that share corners with four equivalent CoTb6Al6 cuboctahedra, corners with fourteen equivalent AlTb6Al4Co2 cuboctahedra, edges with six equivalent AlTb6Al4Co2 cuboctahedra, faces with six equivalent CoTb6Al6 cuboctahedra, and faces with twelve equivalent AlTb6Al4Co2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1757850
title: Materials Data on La2H5 by Materials Project

description: La2H5 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La+2.50+ is bonded in a distorted body-centered cubic geometry to eleven H1- atoms. There are a spread of La–H bond distances ranging from 2.40–2.79 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent La+2.50+ atoms to form HLa4 tetrahedra that share corners with six equivalent HLa6 octahedra, corners with sixteen equivalent HLa4 tetrahedra, edges with six equivalent HLa4 tetrahedra, and faces with two equivalent HLa6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. In the second H1- site, H1- is bonded to six equivalent La+2.50+ atoms to form HLa6 octahedra that share corners with four equivalent HLa6 octahedra, corners with twenty-four equivalent HLa4 tetrahedra, edges with four equivalent HLa6 octahedra, and faces with eight equivalent HLa4 tetrahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1757852
title: Materials Data on V2OF8 by Materials Project

description: V2OF8 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two V2OF8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 46°. The V–O bond length is 2.04 Å. There are a spread of V–F bond distances ranging from 1.74–2.02 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.75–2.17 Å. O2- is bonded in a distorted linear geometry to two V5+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a distorted L-shaped geometry to two equivalent V5+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the ninth F1- site, F1- is bonded in an L-shaped geometry to two equivalent V5+ atoms.
DOI: 10.17188/1757853
title: Materials Data on NiSeO3 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: 10.17188/1757854
title: Materials Data on SrCa7TiMn7O21 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: 10.17188/1757855
title: Materials Data on Li2Cr2CoO6 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: 10.17188/1757856
title: Materials Data on Zn3Rh2(CN)12 by Materials Project

description: (Rh)2Zn(Zn(CN)6)2 crystallizes in the tetragonal P-4m2 space group. The structure is zero-dimensional and consists of two rhodium molecules, two Zn(CN)6 clusters, and one zinc molecule. In each Zn(CN)6 cluster, Zn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Zn–N bond distances ranging from 2.11–2.17 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.
DOI: 10.17188/1757857
title: Materials Data on Fe2CuN2 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: 10.17188/1757858
title: Materials Data on Gd5Pb3 by Materials Project

description: Gd5Pb3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to six Pb atoms. All Gd–Pb bond lengths are 3.29 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Gd–Pb bond distances ranging from 3.18–3.67 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Gd–Pb bond distances ranging from 3.17–3.67 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Gd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Gd atoms.
DOI: 10.17188/1757859
title: Materials Data on Na2VBPO7 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: 10.17188/1757860
title: Materials Data on Ba2Mn2As2O 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: 10.17188/1757861
title: Materials Data on HfTaMo2 by Materials Project

description: HfTaMo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTaMo2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Mo atoms. Both Hf–Mo bond lengths are 2.41 Å. Ta is bonded in a linear geometry to two equivalent Mo atoms. Both Ta–Mo bond lengths are 2.31 Å. Mo is bonded in a linear geometry to one Hf and one Ta atom.
DOI: 10.17188/1757862
title: Materials Data on AlAsO6 by Materials Project

description: AlAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.82–1.95 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one As atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Al atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Al and one As atom.
DOI: 10.17188/1757863
title: Materials Data on LiFeF5 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: 10.17188/1757864
title: Materials Data on CeZrO4 by Materials Project

description: CeZrO4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.34 Å) and two longer (2.36 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.20 Å) and six longer (2.28 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra.
DOI: 10.17188/1757865
title: Materials Data on Mn2S3(NO6)2 by Materials Project

description: Mn2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Mn2(SO4)3 framework. In the Mn2(SO4)3 framework, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.11 Å) Mn–O bond lengths. S+0.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one S+0.67+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mn7+ and one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one S+0.67+ atom.
DOI: 10.17188/1757866
title: Materials Data on Ti11Fe13O36 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: 10.17188/1757867
title: Materials Data on BaO by Materials Project

description: BaO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent O2- atoms to form corner-sharing BaO4 tetrahedra. All Ba–O bond lengths are 2.61 Å. O2- is bonded to four equivalent Ba2+ atoms to form corner-sharing OBa4 tetrahedra.
DOI: 10.17188/1757869
title: Materials Data on MgIn2 by Materials Project

description: MgIn2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one MgIn2 ribbon oriented in the (0, 1, 1) direction. Mg is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Mg–In bond distances ranging from 2.81–3.01 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to two equivalent Mg atoms. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Mg atoms.
DOI: 10.17188/1757870
title: Materials Data on Ti2OsRh by Materials Project

description: Ti2OsRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Rh atoms. All Ti–Os bond lengths are 2.69 Å. All Ti–Rh bond lengths are 2.69 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1757871
title: Materials Data on Zr2CuRh by Materials Project

description: Zr2RhCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2RhCu ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Rh and one Cu atom. The Zr–Rh bond length is 2.32 Å. The Zr–Cu bond length is 2.72 Å. Rh is bonded in a linear geometry to two equivalent Zr atoms. Cu is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1757872
title: Materials Data on Ca2ZnFe(SiO3)4 by Materials Project

description: Ca2FeZn(SiO3)4 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 2.35–2.78 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 2.35–2.78 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.20 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.20 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Fe2+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Fe2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms.