cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688853
title: Materials Data on CsK3 by Materials Project

description: CsK3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve K atoms to form a mixture of edge, corner, and face-sharing CsK12 cuboctahedra. There are four shorter (4.78 Å) and eight longer (4.96 Å) Cs–K bond lengths. There are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent K atoms. All K–K bond lengths are 4.78 Å. In the second K site, K is bonded in a square co-planar geometry to four equivalent Cs atoms.
DOI: 10.17188/1688854
title: Materials Data on Na2SrAl4(B2O7)2 by Materials Project

description: Na2SrAl4(B2O7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.94 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.85 Å) Na–O bond lengths. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six AlO4 tetrahedra. There are three shorter (2.52 Å) and three longer (2.65 Å) Sr–O bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is one shorter (1.67 Å) and three longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is one shorter (1.71 Å) and three longer (1.79 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent Na1+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one B3+ atom.
DOI: 10.17188/1688855
title: Materials Data on Na3SbF6 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: 10.17188/1688856
title: Materials Data on Tm(CoGe)6 by Materials Project

description: Tm(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Co and eight Ge atoms to form distorted TmCo12Ge8 hexagonal bipyramids that share faces with twenty-four equivalent CoTm2Co4Ge6 cuboctahedra and faces with six equivalent TmCo12Ge8 hexagonal bipyramids. All Tm–Co bond lengths are 3.21 Å. There are two shorter (2.70 Å) and six longer (2.93 Å) Tm–Ge bond lengths. Co is bonded to two equivalent Tm, four equivalent Co, and six Ge atoms to form distorted CoTm2Co4Ge6 cuboctahedra that share corners with fourteen equivalent CoTm2Co4Ge6 cuboctahedra, edges with seven equivalent CoTm2Co4Ge6 cuboctahedra, faces with nine equivalent CoTm2Co4Ge6 cuboctahedra, and faces with four equivalent TmCo12Ge8 hexagonal bipyramids. All Co–Co bond lengths are 2.54 Å. There are four shorter (2.45 Å) and two longer (2.64 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Co atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Tm, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.45 Å.
DOI: 10.17188/1688857
title: Materials Data on TbGd(PO4)2 by Materials Project

description: TbGd(PO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.41 Å) Tb–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.43 Å) Gd–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom.
DOI: 10.17188/1688858
title: Materials Data on Na3Mo by Materials Project

description: Na3Mo is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Mo atoms to form a mixture of distorted edge and corner-sharing NaMo4 cuboctahedra. All Na–Mo bond lengths are 3.48 Å. In the second Na site, Na is bonded in a square co-planar geometry to four equivalent Mo atoms. All Na–Mo bond lengths are 3.39 Å. Mo is bonded to twelve Na atoms to form a mixture of edge, corner, and face-sharing MoNa12 cuboctahedra.
DOI: 10.17188/1688859
title: Materials Data on K3Mg by Materials Project

description: (K)3Mg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one magnesium molecule and three potassium molecules.
DOI: 10.17188/1688860
title: Materials Data on KAl2(SiO3)4 by Materials Project

description: KAl2(SiO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.91–3.25 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–1.98 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Si atom.
DOI: 10.17188/1688861
title: Materials Data on Mn4Zn3(NiO6)2 by Materials Project

description: Mn4Zn3(NiO6)2 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three equivalent NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn+3.50+, one Ni2+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.50+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.50+, one Ni2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn+3.50+, two equivalent Ni2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.50+, one Ni2+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to two Mn+3.50+, one Ni2+, and one Zn2+ atom to form distorted corner-sharing OMn2ZnNi trigonal pyramids.
DOI: 10.17188/1688863
title: Materials Data on VBiO3 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: 10.17188/1688864
title: Materials Data on Tb2MnSbO7 by Materials Project

description: Tb2MnSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Tb+3.50+ sites. In the first Tb+3.50+ site, Tb+3.50+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with two equivalent TbO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.22–2.53 Å. In the second Tb+3.50+ site, Tb+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.56 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (1.98 Å) and four longer (2.10 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are four shorter (1.99 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.50+ atoms to form OTb4 tetrahedra that share corners with twelve OTb4 tetrahedra and edges with four equivalent OTb2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb+3.50+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb+3.50+ and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded to two Tb+3.50+, one Mn2+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OTb2MnSb tetrahedra.
DOI: 10.17188/1688865
title: Materials Data on Li2Mn(Si2O5)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: 10.17188/1688866
title: Materials Data on Li3Cr2(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: 10.17188/1688867
title: Materials Data on Rb2(NbBr3)3 by Materials Project

description: Rb2(NbBr3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.38–3.96 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form corner-sharing NbBr5 square pyramids. There are four shorter (2.62 Å) and one longer (2.84 Å) Nb–Br bond lengths. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Br1- atoms to form distorted corner-sharing NbBr5 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.62–2.89 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.33+ atoms. In the fourth Br1- site, Br1- is bonded to three equivalent Rb1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing BrRb3Nb tetrahedra. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the sixth Br1- site, Br1- is bonded in a trigonal planar geometry to two equivalent Rb1+ and one Nb+2.33+ atom.
DOI: 10.17188/1688868
title: Materials Data on Dy5Co2Bi by Materials Project

description: Dy5Co2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Co and two equivalent Bi atoms to form distorted DyCo4Bi2 octahedra that share corners with six equivalent DyCo4Bi2 octahedra, corners with sixteen equivalent DyCo3Bi2 square pyramids, and faces with eight equivalent DyCo3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Dy–Co bond lengths are 2.98 Å. Both Dy–Bi bond lengths are 3.36 Å. In the second Dy site, Dy is bonded to three equivalent Co and two equivalent Bi atoms to form distorted DyCo3Bi2 square pyramids that share corners with four equivalent DyCo4Bi2 octahedra, corners with twelve equivalent DyCo3Bi2 square pyramids, edges with seven equivalent DyCo3Bi2 square pyramids, faces with two equivalent DyCo4Bi2 octahedra, and a faceface with one DyCo3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 40–60°. There are one shorter (2.83 Å) and two longer (2.84 Å) Dy–Co bond lengths. Both Dy–Bi bond lengths are 3.32 Å. Co is bonded in a 8-coordinate geometry to eight Dy atoms. Bi is bonded in a distorted q6 geometry to ten Dy atoms.
DOI: 10.17188/1688869
title: Materials Data on Er5Tl3 by Materials Project

description: Er5Tl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Tl atoms. There are two shorter (3.19 Å) and four longer (3.20 Å) Er–Tl bond lengths. In the second Er site, Er is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Er–Tl bond distances ranging from 3.12–3.66 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Er–Tl bond distances ranging from 3.11–3.66 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Er atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1688870
title: Materials Data on Li8CoO5F 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: 10.17188/1688871
title: Materials Data on LaMg by Materials Project

description: MgLa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight La atoms. There are a spread of Mg–La bond distances ranging from 3.35–3.51 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and eight La atoms. Both Mg–Mg bond lengths are 3.13 Å. There are a spread of Mg–La bond distances ranging from 3.47–3.69 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to two equivalent Mg and six La atoms. There are four shorter (3.43 Å) and two longer (3.45 Å) Mg–La bond lengths. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Mg and two equivalent La atoms. Both La–La bond lengths are 3.40 Å. In the second La site, La is bonded in a 8-coordinate geometry to six Mg and two equivalent La atoms. In the third La site, La is bonded in a distorted body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1688872
title: Materials Data on Er2Ga3Co by Materials Project

description: Er2CoGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to twelve equivalent Ga atoms. There are six shorter (2.95 Å) and six longer (3.32 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four equivalent Co and eight equivalent Ga atoms. There are two shorter (2.93 Å) and two longer (3.26 Å) Er–Co bond lengths. There are four shorter (3.05 Å) and four longer (3.07 Å) Er–Ga bond lengths. Co is bonded in a 10-coordinate geometry to six equivalent Er, one Co, and three equivalent Ga atoms. The Co–Co bond length is 2.77 Å. All Co–Ga bond lengths are 2.43 Å. Ga is bonded in a 10-coordinate geometry to six Er, one Co, and three equivalent Ga atoms. There are two shorter (2.69 Å) and one longer (2.76 Å) Ga–Ga bond lengths.
DOI: 10.17188/1688873
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: 10.17188/1688874
title: Materials Data on Li7V3P8O29 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: 10.17188/1688875
title: Materials Data on ZnCuN 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: 10.17188/1688876
title: Materials Data on La3Mg by Materials Project

description: MgLa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.50–3.70 Å. There are three inequivalent La sites. In the first La site, La is bonded to two equivalent Mg and ten La atoms to form a mixture of edge, face, and corner-sharing LaLa10Mg2 cuboctahedra. There are a spread of La–La bond distances ranging from 3.42–3.79 Å. In the second La site, La is bonded to four equivalent Mg and eight La atoms to form a mixture of distorted edge, face, and corner-sharing LaLa8Mg4 cuboctahedra. There are two shorter (3.70 Å) and two longer (3.79 Å) La–La bond lengths. In the third La site, La is bonded to four equivalent Mg and eight La atoms to form distorted LaLa8Mg4 cuboctahedra that share corners with ten equivalent LaLa8Mg4 cuboctahedra, edges with fourteen LaLa10Mg2 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. Both La–La bond lengths are 3.70 Å.