cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689605
title: Materials Data on GdB4Os by Materials Project

description: GdOsB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.67–2.79 Å. Os3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.27–2.42 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Os3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.83–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Os3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.79 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent Os3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.75 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Os3+, and three B+1.50- atoms.
DOI: 10.17188/1689606
title: Materials Data on TaNb(Cu3Te4)2 by Materials Project

description: TaNb(Cu3Te4)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent Te2- atoms to form TaTe4 tetrahedra that share edges with six CuTe4 tetrahedra. All Ta–Te bond lengths are 2.67 Å. Nb5+ is bonded to four equivalent Te2- atoms to form NbTe4 tetrahedra that share edges with six CuTe4 tetrahedra. All Nb–Te bond lengths are 2.67 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with eight CuTe4 tetrahedra, an edgeedge with one TaTe4 tetrahedra, and an edgeedge with one NbTe4 tetrahedra. All Cu–Te bond lengths are 2.63 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with eight equivalent CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. All Cu–Te bond lengths are 2.63 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with eight equivalent CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. All Cu–Te bond lengths are 2.63 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ta5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTaCu3 tetrahedra. In the second Te2- site, Te2- is bonded to one Nb5+ and three Cu1+ atoms to form distorted TeNbCu3 tetrahedra that share corners with six TeTaCu3 tetrahedra and edges with three equivalent TeNbCu3 tetrahedra.
DOI: 10.17188/1689608
title: Materials Data on MnTc2Ge by Materials Project

description: Tc2MnGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2MnGe ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to one Mn2+ and one Ge4+ atom. The Tc–Mn bond length is 2.61 Å. The Tc–Ge bond length is 2.34 Å. Mn2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Ge4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1689609
title: Materials Data on NaLiMnP2O7 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: 10.17188/1689610
title: Materials Data on Ca4TiMn3O11 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: 10.17188/1689611
title: Materials Data on Sr2ZnIn by Materials Project

description: Sr2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Sr–Zn bond lengths are 3.47 Å. All Sr–In bond lengths are 3.47 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. In is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1689612
title: Materials Data on HfCoP by Materials Project

description: HfCoP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to six equivalent Co and five equivalent P atoms. There are a spread of Hf–Co bond distances ranging from 2.76–2.96 Å. There are three shorter (2.64 Å) and two longer (2.67 Å) Hf–P bond lengths. Co is bonded in a 4-coordinate geometry to six equivalent Hf and four equivalent P atoms. There are a spread of Co–P bond distances ranging from 2.29–2.43 Å. P is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Co atoms.
DOI: 10.17188/1689614
title: Materials Data on Sr9(MnN4)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: 10.17188/1689615
title: Materials Data on InBiSe3 by Materials Project

description: InBiSe3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three InBiSe3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.71 Å) and three longer (2.99 Å) In–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.86 Å) and three longer (3.11 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent In3+ and three equivalent Bi3+ atoms to form edge-sharing SeIn3Bi3 octahedra.
DOI: 10.17188/1689617
title: Materials Data on Ti2AlGe3 by Materials Project

description: Ti2AlGe3 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Ti–Al bond lengths are 2.81 Å. There are a spread of Ti–Ge bond distances ranging from 2.65–2.97 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Al and eight Ge atoms. Both Ti–Al bond lengths are 2.83 Å. There are a spread of Ti–Ge bond distances ranging from 2.66–2.98 Å. Al is bonded in a distorted rectangular see-saw-like geometry to four Ti and four equivalent Ge atoms. All Al–Ge bond lengths are 2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ti and four equivalent Al atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Ti and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Ti and two equivalent Ge atoms.
DOI: 10.17188/1689618
title: Materials Data on Zn2PtAu by Materials Project

description: PtAuZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtAuZn2 ribbons oriented in the (1, 0, 0) direction. Pt is bonded in a linear geometry to two equivalent Zn atoms. Both Pt–Zn bond lengths are 2.38 Å. Au is bonded in a linear geometry to two equivalent Zn atoms. Both Au–Zn bond lengths are 2.47 Å. Zn is bonded in a linear geometry to one Pt and one Au atom.
DOI: 10.17188/1689619
title: Materials Data on V7O3 by Materials Project

description: V7O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V sites. In the first V site, V is bonded in a linear geometry to two equivalent O atoms. Both V–O bond lengths are 2.22 Å. In the second V site, V is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of V–O bond distances ranging from 2.20–2.22 Å. In the third V site, V is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.20 Å) and one longer (2.22 Å) V–O bond lengths. In the fourth V site, V is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) V–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1689620
title: Materials Data on Be15(Nb3Cu4)2 by Materials Project

description: Be15(Nb3Cu4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six Be, three equivalent Nb, and three equivalent Cu atoms to form a mixture of distorted corner and face-sharing BeBe6Nb3Cu3 cuboctahedra. There are three shorter (2.22 Å) and three longer (2.35 Å) Be–Be bond lengths. All Be–Nb bond lengths are 2.67 Å. All Be–Cu bond lengths are 2.34 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to four equivalent Be, four equivalent Nb, and four equivalent Cu atoms. All Be–Nb bond lengths are 2.78 Å. All Be–Cu bond lengths are 2.36 Å. In the third Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Be–Cu bond lengths are 2.30 Å. Nb is bonded in a 8-coordinate geometry to eight Be, four equivalent Nb, and four equivalent Cu atoms. All Nb–Nb bond lengths are 2.96 Å. All Nb–Cu bond lengths are 2.74 Å. Cu is bonded in a 10-coordinate geometry to seven Be and three equivalent Nb atoms.
DOI: 10.17188/1689621
title: Materials Data on CsS2(O3F)2 by Materials Project

description: CsS2(O3F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to ten O and two equivalent F atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.71 Å. Both Cs–F bond lengths are 3.47 Å. S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to one Cs and one S atom. F is bonded in a single-bond geometry to one Cs and one S atom.
DOI: 10.17188/1689622
title: Materials Data on NiAs2Rh3 by Materials Project

description: Rh3NiAs2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to five As atoms. There are a spread of Rh–As bond distances ranging from 2.47–2.91 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ni and four As atoms. There are one shorter (2.92 Å) and one longer (2.98 Å) Rh–Ni bond lengths. There are a spread of Rh–As bond distances ranging from 2.46–2.49 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ni and four As atoms. There are two shorter (2.78 Å) and two longer (2.89 Å) Rh–Ni bond lengths. There are a spread of Rh–As bond distances ranging from 2.37–2.52 Å. Ni is bonded in a 3-coordinate geometry to six Rh and five As atoms. There are a spread of Ni–As bond distances ranging from 2.43–2.86 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to eight Rh and one Ni atom. In the second As site, As is bonded in a 9-coordinate geometry to five Rh and four equivalent Ni atoms.
DOI: 10.17188/1689623
title: Materials Data on Fe6O11F 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: 10.17188/1689624
title: Materials Data on CrPSe3 by Materials Project

description: CrPSe3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrPSe3 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are two shorter (2.53 Å) and four longer (2.54 Å) Cr–Se bond lengths. P3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.34 Å) and one longer (2.36 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one P3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one P3+ atom.
DOI: 10.17188/1689625
title: Materials Data on Li3MnF6 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: 10.17188/1689626
title: Materials Data on V6PbO11 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: 10.17188/1689627
title: Materials Data on Ce(NiSb)2 by Materials Project

description: CeNi2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.36 Å) and four longer (3.41 Å) Ce–Sb bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.57 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.49 Å) and four longer (2.53 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Ni+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Ni+1.50+ atoms.
DOI: 10.17188/1689628
title: Materials Data on Cs2BeCl4 by Materials Project

description: Cs2BeCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.69–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.81 Å. Be2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Be–Cl bond distances ranging from 2.03–2.06 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Be2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Be2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Be2+ atom.
DOI: 10.17188/1689629
title: Materials Data on CsLa(WO4)2 by Materials Project

description: CsLa(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.55 Å. La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.88 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.83–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one La3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one La3+, and one W6+ atom.
DOI: 10.17188/1689631
title: Materials Data on Li2Mn3SnO8 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: 10.17188/1689632
title: Materials Data on CaCr2Cu3(SbO6)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: 10.5281/zenodo.4486318
title: Nijmegen Typological Survey

description: Cite the source of the dataset as: Harald Hammarström, Ger Reesink, Michael Dunn, Ruth Singer, Hedvig Skirgård, Suzanne van der Meer, Stephen C. Levinson. 2017. Nijmegen Typological Survey
DOI: 10.17188/1689633
title: Materials Data on AsRhSe by Materials Project

description: RhAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh3+ is bonded to three equivalent As1- and three equivalent Se2- atoms to form RhAs3Se3 octahedra that share corners with twelve equivalent RhAs3Se3 octahedra, corners with three equivalent AsRh3Se tetrahedra, and corners with three equivalent SeAsRh3 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Rh–As bond lengths are 2.48 Å. All Rh–Se bond lengths are 2.53 Å. As1- is bonded to three equivalent Rh3+ and one Se2- atom to form distorted AsRh3Se tetrahedra that share corners with three equivalent RhAs3Se3 octahedra, corners with six equivalent AsRh3Se tetrahedra, and corners with nine equivalent SeAsRh3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–Se bond length is 2.47 Å. Se2- is bonded to three equivalent Rh3+ and one As1- atom to form SeAsRh3 tetrahedra that share corners with three equivalent RhAs3Se3 octahedra, corners with six equivalent SeAsRh3 tetrahedra, and corners with nine equivalent AsRh3Se tetrahedra. The corner-sharing octahedral tilt angles are 79°.
DOI: 10.5281/zenodo.4486317
title: Nijmegen Typological Survey

description: Cite the source of the dataset as: Harald Hammarström, Ger Reesink, Michael Dunn, Ruth Singer, Hedvig Skirgård, Suzanne van der Meer, Stephen C. Levinson. 2017. Nijmegen Typological Survey
DOI: 10.17188/1689634
title: Materials Data on Sc(CrGe)6 by Materials Project

description: Sc(CrGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to eight Ge atoms to form edge-sharing ScGe8 hexagonal bipyramids. There are two shorter (2.85 Å) and six longer (2.92 Å) Sc–Ge bond lengths. Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.53–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Cr atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Cr atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.61 Å.
DOI: 10.17188/1689637
title: Materials Data on K2TlGaF6 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: 10.17188/1689638
title: Materials Data on NdAlAg2 by Materials Project

description: NdAg2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Nd–Ag bond lengths are 3.03 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Al atoms. All Ag–Al bond lengths are 3.03 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1689639
title: Materials Data on Li7Mn8(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