cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733468
title: Materials Data on SrCaMn2O6 by Materials Project

description: SrCaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.72 Å) and eight longer (2.74 Å) Sr–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.72 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.93 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms.
DOI: 10.17188/1733469
title: Materials Data on LiFePO4 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: 10.17188/1733470
title: Materials Data on V3Co(PO4)6 by Materials Project

description: V3Co(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.86 Å) and three longer (1.91 Å) V–O bond length. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.89 Å) V–O bond length. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.85 Å) and three longer (1.92 Å) V–O bond length. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.92 Å) Co–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom.
DOI: 10.17188/1733471
title: Materials Data on LiCe3 by Materials Project

description: LiCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ce atoms to form LiCe12 cuboctahedra that share corners with twelve equivalent LiCe12 cuboctahedra, edges with twenty-four equivalent CeLi4Ce8 cuboctahedra, faces with six equivalent LiCe12 cuboctahedra, and faces with twelve equivalent CeLi4Ce8 cuboctahedra. All Li–Ce bond lengths are 3.35 Å. Ce is bonded to four equivalent Li and eight equivalent Ce atoms to form CeLi4Ce8 cuboctahedra that share corners with twelve equivalent CeLi4Ce8 cuboctahedra, edges with eight equivalent LiCe12 cuboctahedra, edges with sixteen equivalent CeLi4Ce8 cuboctahedra, faces with four equivalent LiCe12 cuboctahedra, and faces with fourteen equivalent CeLi4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.35 Å.
DOI: 10.17188/1733472
title: Materials Data on La2TlAg by Materials Project

description: La2AgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Tl atoms. All La–Ag bond lengths are 3.40 Å. All La–Tl bond lengths are 3.40 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent La atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1733473
title: Materials Data on MnP2HO8 by Materials Project

description: MnP2HO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.68–2.20 Å. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.51 Å. H1- is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P5+ atom.
DOI: 10.17188/1733474
title: Materials Data on Mg3(AlN2)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: 10.17188/1733477
title: Materials Data on Pm3Al by Materials Project

description: Pm3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm is bonded to eight equivalent Pm and four equivalent Al atoms to form distorted PmPm8Al4 cuboctahedra that share corners with twelve equivalent PmPm8Al4 cuboctahedra, edges with eight equivalent AlPm12 cuboctahedra, edges with sixteen equivalent PmPm8Al4 cuboctahedra, faces with four equivalent AlPm12 cuboctahedra, and faces with fourteen equivalent PmPm8Al4 cuboctahedra. All Pm–Pm bond lengths are 3.45 Å. All Pm–Al bond lengths are 3.45 Å. Al is bonded to twelve equivalent Pm atoms to form AlPm12 cuboctahedra that share corners with twelve equivalent AlPm12 cuboctahedra, edges with twenty-four equivalent PmPm8Al4 cuboctahedra, faces with six equivalent AlPm12 cuboctahedra, and faces with twelve equivalent PmPm8Al4 cuboctahedra.
DOI: 10.17188/1733478
title: Materials Data on KLi2(HO)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: 10.17188/1733479
title: Materials Data on Mn3OF5 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: 10.17188/1733481
title: Materials Data on Fe3(OF2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1733482
title: Materials Data on HfTa2VC4 by Materials Project

description: HfTa2VC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent VC6 octahedra, edges with three equivalent TaC6 octahedra, edges with three equivalent VC6 octahedra, and edges with six equivalent HfC6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.26 Å) and three longer (2.30 Å) Hf–C bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent VC6 octahedra, edges with three equivalent VC6 octahedra, and edges with nine TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.21 Å) and three longer (2.25 Å) Ta–C bond lengths. In the second Ta5+ site, Ta5+ 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 0–2°. All Ta–C bond lengths are 2.23 Å. V2+ is bonded to six C4- atoms to form VC6 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 VC6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.15 Å) and three longer (2.16 Å) V–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Ta5+ atoms to form CHf3Ta3 octahedra that share corners with six CTa6 octahedra and edges with twelve CHf3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six Ta5+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent V2+ atoms to form a mixture of corner and edge-sharing CHf3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C4- site, C4- is bonded to three equivalent Ta5+ and three equivalent V2+ atoms to form a mixture of corner and edge-sharing CTa3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1733483
title: Materials Data on MnZn5N4 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: 10.17188/1733484
title: Materials Data on CrP(HO)5 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: 10.17188/1733485
title: Materials Data on Co2NiO4 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: 10.17188/1733486
title: Materials Data on KBaAu2 by Materials Project

description: KBaAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two KBaAu2 ribbons oriented in the (1, 0, 0) direction. K is bonded in a linear geometry to two equivalent Au atoms. Both K–Au bond lengths are 3.14 Å. Ba is bonded in a linear geometry to two equivalent Au atoms. Both Ba–Au bond lengths are 3.11 Å. Au is bonded in a linear geometry to one K and one Ba atom.
DOI: 10.17188/1733487
title: Materials Data on CsNa2Mn3P4ClO14 by Materials Project

description: CsNa2Mn3P4O14Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to twelve O2- and two equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.76 Å. Both Cs–Cl bond lengths are 3.52 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.65 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- and one Cl1- atom to form distorted MnClO5 square pyramids that share a cornercorner with one MnClO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.23 Å. The Mn–Cl bond length is 3.05 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.03 Å) and two longer (2.42 Å) Mn–O bond lengths. There are one shorter (2.56 Å) and one longer (2.79 Å) Mn–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnClO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnClO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Na1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Na1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. Cl1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Mn2+ atoms.
DOI: 10.17188/1733488
title: Materials Data on Li3V3P8O29 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: 10.17188/1733489
title: Materials Data on Er4Pt by Materials Project

description: Er4Pt is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Pt clusters. Er is bonded in a single-bond geometry to one Pt atom. The Er–Pt bond length is 2.64 Å. Pt is bonded in a tetrahedral geometry to four equivalent Er atoms.
DOI: 10.17188/1733490
title: Materials Data on CaCe3V4O16 by Materials Project

description: CaCe3V4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.55 Å) Ca–O bond lengths. There are two inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.50 Å) Ce–O bond lengths. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.51 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.33+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce+3.33+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.33+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce+3.33+, and one V5+ atom.
DOI: 10.17188/1733491
title: Materials Data on La(SeO4)3 by Materials Project

description: La(SeO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.54 Å) and six longer (2.56 Å) La–O bond lengths. Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Se atom.
DOI: 10.17188/1733492
title: Materials Data on PrSiI by Materials Project

description: PrSiI crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PrSiI sheet oriented in the (0, 0, 1) direction. Pr is bonded in a 9-coordinate geometry to six equivalent Si and three equivalent I atoms. There are three shorter (3.11 Å) and three longer (3.19 Å) Pr–Si bond lengths. All Pr–I bond lengths are 3.24 Å. Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Si atoms. All Si–Si bond lengths are 2.42 Å. I is bonded in a 3-coordinate geometry to three equivalent Pr atoms.
DOI: 10.17188/1733493
title: Materials Data on Ca4Mn3AlO10 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: 10.17188/1733494
title: Materials Data on OsBr2N3O2 by Materials Project

description: OsN2OBrONBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitrosyl bromide molecules and four OsN2OBr clusters. In each OsN2OBr cluster, Os7+ is bonded in a tetrahedral geometry to two N+0.33-, one O2-, and one Br1- atom. There is one shorter (1.72 Å) and one longer (1.74 Å) Os–N bond length. The Os–O bond length is 1.76 Å. The Os–Br bond length is 2.40 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Os7+ atom. In the second N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Os7+ atom. O2- is bonded in a single-bond geometry to one Os7+ atom. Br1- is bonded in a single-bond geometry to one Os7+ atom.
DOI: 10.17188/1733495
title: Materials Data on Er2TeO2 by Materials Project

description: Er2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Er–Te bond lengths are 3.43 Å. All Er–O bond lengths are 2.23 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Er3+ atoms. O2- is bonded to four equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr4 tetrahedra.
DOI: 10.17188/1733496
title: Materials Data on Zr2Fe2F3 by Materials Project

description: Zr2Fe2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Fe and one F atom. There are one shorter (2.52 Å) and one longer (2.58 Å) Zr–Fe bond lengths. The Zr–F bond length is 2.14 Å. In the second Zr site, Zr is bonded in a distorted bent 120 degrees geometry to one Fe and two F atoms. The Zr–Fe bond length is 2.56 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Zr–F bond lengths. In the third Zr site, Zr is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent F atoms. The Zr–Fe bond length is 2.56 Å. There are one shorter (2.17 Å) and one longer (2.22 Å) Zr–F bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to two F atoms. There are one shorter (2.12 Å) and one longer (2.26 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded in a single-bond geometry to one F atom. The Fe–F bond length is 2.09 Å. In the third Fe site, Fe is bonded to five Zr atoms to form distorted corner-sharing FeZr5 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Zr and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Zr and one Fe atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Zr and one Fe atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Zr atoms.