cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758231
title: Materials Data on TiNb(BiO3)3 by Materials Project

description: Bi3TiNbO9 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Nb–O bond distances ranging from 1.92–2.25 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.88 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.90 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Bi–O bond distances ranging from 2.49–3.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1758232
title: Materials Data on CsU(PO4)2 by Materials Project

description: CsU(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CsU(PO4)2 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.95 Å. U5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one U5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one P5+ atom.
DOI: 10.17188/1758233
title: Materials Data on TlPO4 by Materials Project

description: TlPO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four TlPO4 sheets oriented in the (0, 0, 1) direction. Tl3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.25 Å) Tl–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one P5+ atom.
DOI: 10.17188/1758234
title: Materials Data on Li3Cr(NiO2)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: 10.17188/1758235
title: Materials Data on HfU(TaC2)2 by Materials Project

description: UHf(TaC2)2 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. U4+ is bonded to six C4- atoms to form UC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent TaC6 octahedra, edges with three equivalent HfC6 octahedra, edges with three equivalent TaC6 octahedra, and edges with six equivalent UC6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (2.42 Å) and three longer (2.45 Å) U–C bond lengths. Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with three equivalent UC6 octahedra, corners with three equivalent TaC6 octahedra, edges with three equivalent UC6 octahedra, edges with three equivalent TaC6 octahedra, and edges with six equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.31 Å) and three longer (2.32 Å) Hf–C bond lengths. There are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent UC6 octahedra, corners with three equivalent TaC6 octahedra, edges with three equivalent UC6 octahedra, and edges with nine TaC6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are three shorter (2.23 Å) and three longer (2.28 Å) Ta–C bond lengths. In the second Ta4+ site, Ta4+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent TaC6 octahedra, edges with three equivalent HfC6 octahedra, and edges with nine TaC6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.24 Å) and three longer (2.26 Å) Ta–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta4+ atoms to form CTa6 octahedra that share corners with six CHf3Ta3 octahedra and edges with twelve CTa6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Ta4+ atoms to form a mixture of edge and corner-sharing CHf3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C4- site, C4- is bonded to three equivalent U4+ and three equivalent Hf4+ atoms to form a mixture of edge and corner-sharing CHf3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C4- site, C4- is bonded to three equivalent U4+ and three equivalent Ta4+ atoms to form a mixture of edge and corner-sharing CU3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1758237
title: Materials Data on Cs2CaAl4(SiO4)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: 10.17188/1758238
title: Materials Data on LiCo2(PO4)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: 10.17188/1758240
title: Materials Data on MnO2 by Materials Project

description: MnO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.85 Å) and four longer (2.07 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn4+ atoms.
DOI: 10.17188/1758241
title: Materials Data on ErCdHg2 by Materials Project

description: ErHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.11 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Cd atoms. All Hg–Cd bond lengths are 3.11 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1758243
title: Materials Data on K6Na2Fe7O38 by Materials Project

description: K6Na2Fe7O38 crystallizes in the trigonal R32 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.40 Å) and three longer (2.73 Å) Na–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.75–2.22 Å. In the second Fe site, Fe is bonded to six equivalent O atoms to form distorted edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.71–2.16 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Fe atom. In the second O site, O is bonded in a 3-coordinate geometry to one K and three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Fe and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Fe atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K, one Na, and one O atom. The O–O bond length is 1.44 Å. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.
DOI: 10.17188/1758244
title: Materials Data on NaFe5O8 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: 10.17188/1758245
title: Materials Data on Cu2CO5 by Materials Project

description: Cu2CO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Cu–O bond distances ranging from 1.86–2.48 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Cu–O bond distances ranging from 1.91–2.33 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms.
DOI: 10.17188/1758246
title: Materials Data on GaAgSeS by Materials Project

description: AgGaSSe is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form AgSe2S2 tetrahedra that share corners with four equivalent AgSe2S2 tetrahedra and corners with eight equivalent GaSe2S2 tetrahedra. Both Ag–Se bond lengths are 2.67 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Ag–S bond lengths. Ga3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form GaSe2S2 tetrahedra that share corners with four equivalent GaSe2S2 tetrahedra and corners with eight equivalent AgSe2S2 tetrahedra. Both Ga–Se bond lengths are 2.44 Å. Both Ga–S bond lengths are 2.32 Å. Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with four equivalent SeGa2Ag2 tetrahedra and corners with eight equivalent SGa2Ag2 tetrahedra. S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SGa2Ag2 tetrahedra that share corners with four equivalent SGa2Ag2 tetrahedra and corners with eight equivalent SeGa2Ag2 tetrahedra.
DOI: 10.17188/1758247
title: Materials Data on LiFe4(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: 10.17188/1758248
title: Materials Data on KCdO3 by Materials Project

description: KCdO3 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 CdO6 octahedra. All K–O bond lengths are 3.07 Å. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.17 Å. O is bonded to four equivalent K and two equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing OK4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1758249
title: Materials Data on Li4Mn3O6F 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: 10.17188/1758250
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mg2Zn sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Zn atoms to form a mixture of distorted edge and corner-sharing MgZn3 cuboctahedra. There are one shorter (2.84 Å) and two longer (2.92 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to four equivalent Zn atoms to form distorted MgZn4 cuboctahedra that share corners with eight equivalent MgZn3 cuboctahedra, edges with six MgZn3 cuboctahedra, and a faceface with one MgZn4 cuboctahedra. There are two shorter (2.90 Å) and two longer (2.95 Å) Mg–Zn bond lengths. Zn is bonded in a 7-coordinate geometry to seven Mg atoms.
DOI: 10.17188/1758251
title: Materials Data on Li3V3(PO4)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: 10.17188/1758252
title: Materials Data on As4H6(CO)3 by Materials Project

description: As4H6(CO)3 is T-50 Boron-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four arsenicin a molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to two As3- and two H1+ atoms to form distorted corner-sharing CAs2H2 tetrahedra. Both C–As bond lengths are 1.99 Å. Both C–H bond lengths are 1.10 Å. In the second C4+ site, C4+ is bonded to two As3- and two H1+ atoms to form distorted corner-sharing CAs2H2 tetrahedra. Both C–As bond lengths are 1.99 Å. Both C–H bond lengths are 1.10 Å. In the third C4+ site, C4+ is bonded to two As3- and two H1+ atoms to form distorted corner-sharing CAs2H2 tetrahedra. Both C–As bond lengths are 1.99 Å. Both C–H bond lengths are 1.10 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to two C4+ and one O2- atom. The As–O bond length is 1.85 Å. In the second As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two O2- atoms. Both As–O bond lengths are 1.83 Å. In the third As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two O2- atoms. Both As–O bond lengths are 1.83 Å. In the fourth As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to two C4+ and one O2- atom. The As–O bond length is 1.85 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms.
DOI: 10.17188/1758253
title: Materials Data on ZrTiCr4 by Materials Project

description: ZrTiCr4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent Cr atoms. All Zr–Ti bond lengths are 3.04 Å. All Zr–Cr bond lengths are 2.91 Å. Ti is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Cr atoms. All Ti–Cr bond lengths are 2.91 Å. Cr is bonded to three equivalent Zr, three equivalent Ti, and six equivalent Cr atoms to form a mixture of corner, edge, and face-sharing CrZr3Ti3Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.48 Å.
DOI: 10.17188/1758254
title: Materials Data on La2GaCoO6 by Materials Project

description: La2CoGaO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.77 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Co–O bond lengths are 1.98 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Ga–O bond lengths are 1.98 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Co3+, and one Ga3+ atom.
DOI: 10.17188/1758256
title: Materials Data on Li2Si2Ni3O8 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: 10.17188/1758257
title: Materials Data on UInPt2 by Materials Project

description: UPt2In crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U3+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. There are four shorter (2.86 Å) and two longer (2.89 Å) U–Pt bond lengths. Pt2- is bonded in a 8-coordinate geometry to three equivalent U3+, one Pt2-, and four equivalent In1+ atoms. The Pt–Pt bond length is 2.68 Å. There are a spread of Pt–In bond distances ranging from 2.96–3.08 Å. In1+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1758258
title: Materials Data on RbSi by Materials Project

description: RbSi crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight equivalent Si atoms. There are a spread of Rb–Si bond distances ranging from 3.65–3.84 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are a spread of Rb–Si bond distances ranging from 3.67–3.80 Å. Si is bonded in a 10-coordinate geometry to seven Rb and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths.
DOI: 10.17188/1758259
title: Materials Data on Li15(FeO6)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: 10.17188/1758260
title: Materials Data on NiS2 by Materials Project

description: NiS2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NiS2 sheet oriented in the (-1, 0, 1) direction. Ni4+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Ni–S bond lengths. S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ni4+ atoms.
DOI: 10.17188/1758262
title: Materials Data on Rb2AlAuF6 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