cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738365
title: Materials Data on Ce3Sc by Materials Project

description: Ce3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to eight equivalent Ce and four equivalent Sc atoms to form distorted CeCe8Sc4 cuboctahedra that share corners with four equivalent ScCe12 cuboctahedra, corners with fourteen equivalent CeCe8Sc4 cuboctahedra, edges with six equivalent ScCe12 cuboctahedra, edges with twelve equivalent CeCe8Sc4 cuboctahedra, faces with four equivalent ScCe12 cuboctahedra, and faces with sixteen equivalent CeCe8Sc4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.29–3.53 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Ce–Sc bond lengths. Sc is bonded to twelve equivalent Ce atoms to form ScCe12 cuboctahedra that share corners with six equivalent ScCe12 cuboctahedra, corners with twelve equivalent CeCe8Sc4 cuboctahedra, edges with eighteen equivalent CeCe8Sc4 cuboctahedra, faces with eight equivalent ScCe12 cuboctahedra, and faces with twelve equivalent CeCe8Sc4 cuboctahedra.
DOI: 10.17188/1738366
title: Materials Data on Zn(OF)2 by Materials Project

description: ZnF2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two ZnF2 ribbons oriented in the (1, 0, 0) direction. In each ZnF2 ribbon, Zn is bonded in a square co-planar geometry to four F atoms. All Zn–F bond lengths are 1.98 Å. There are two inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Zn atoms. In the second F site, F is bonded in a water-like geometry to two equivalent Zn atoms.
DOI: 10.17188/1738367
title: Materials Data on ScAsO5 by Materials Project

description: ScAsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.23 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Sc and one As atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sc and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one As atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Sc atom.
DOI: 10.17188/1738368
title: Materials Data on Ho3Ga8Rh3 by Materials Project

description: Ho3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form distorted face-sharing HoGa12 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.22 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.98 Å) and two longer (3.00 Å) Ho–Rh bond lengths. There are four shorter (3.04 Å) and four longer (3.16 Å) Ho–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Ho and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.60 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Ho, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.71 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Ho, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.54 Å.
DOI: 10.17188/1738369
title: Materials Data on TbTl(WO4)2 by Materials Project

description: TbTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.34 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.83–2.13 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+, one W6+, and one Tl1+ atom.
DOI: 10.17188/1738370
title: Materials Data on Sr3(VN2)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: 10.17188/1738371
title: Materials Data on Sr4ReN4 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: 10.17188/1738372
title: Materials Data on YbMoClO4 by Materials Project

description: YbMoO4Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Yb–O bond distances ranging from 2.26–2.53 Å. The Yb–Cl bond length is 3.13 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. Cl1- is bonded in a 2-coordinate geometry to one Yb3+ and one Cl1- atom. The Cl–Cl bond length is 1.99 Å.
DOI: 10.17188/1738373
title: Materials Data on LiCoPO4 by Materials Project

description: LiCoPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. Co2+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Co–O bond lengths are 2.00 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1738374
title: Materials Data on Li6Ni9(PO4)8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738375
title: Materials Data on Ca8Mn7CrO21 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: 10.17188/1738376
title: Materials Data on BaLa4Ti4O15 by Materials Project

description: BaLa4Ti4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–2.93 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.88 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.91 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–19°. There is three shorter (1.97 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1738377
title: Materials Data on Ho(Ni2P)2 by Materials Project

description: Ho(Ni2P)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent P atoms. There are two shorter (2.79 Å) and four longer (2.83 Å) Ho–P bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Ni atoms.
DOI: 10.17188/1738378
title: Materials Data on Tl2S2O3 by Materials Project

description: Tl2S2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Tl2SO3 framework. In the Tl2SO3 framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 3.08–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.42 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one S2+ atom.
DOI: 10.17188/1738379
title: Materials Data on MnPd3 by Materials Project

description: Pd3Mn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Pd atoms to form MnPd12 cuboctahedra that share corners with six equivalent MnPd12 cuboctahedra, corners with twelve equivalent PdMn4Pd8 cuboctahedra, edges with eighteen equivalent PdMn4Pd8 cuboctahedra, faces with eight equivalent MnPd12 cuboctahedra, and faces with twelve equivalent PdMn4Pd8 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.79 Å) Mn–Pd bond lengths. Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with four equivalent MnPd12 cuboctahedra, corners with fourteen equivalent PdMn4Pd8 cuboctahedra, edges with six equivalent MnPd12 cuboctahedra, edges with twelve equivalent PdMn4Pd8 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with sixteen equivalent PdMn4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.81 Å.
DOI: 10.17188/1738381
title: Materials Data on Nd3NiGe2 by Materials Project

description: Nd3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Nd–Ni bond length is 2.95 Å. There are four shorter (3.11 Å) and one longer (3.34 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Nd–Ni bond lengths are 2.92 Å. There are a spread of Nd–Ge bond distances ranging from 3.09–3.77 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (3.06 Å) and two longer (3.12 Å) Nd–Ni bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.08–3.18 Å. Ni is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Nd and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Nd and one Ni atom.
DOI: 10.17188/1738382
title: Materials Data on LiMn5O10 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: 10.17188/1738383
title: Materials Data on Li2CoP2O7 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: 10.17188/1738384
title: Materials Data on CsLu2Cl7 by Materials Project

description: CsLu2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–3.76 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing LuCl7 pentagonal bipyramids. There are a spread of Lu–Cl bond distances ranging from 2.66–2.77 Å. In the second Lu3+ site, Lu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing LuCl7 pentagonal bipyramids. There are a spread of Lu–Cl bond distances ranging from 2.67–2.71 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Lu3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Lu3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Lu3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Lu3+ atoms.
DOI: 10.17188/1738385
title: Materials Data on TiV15O24 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: 10.17188/1738386
title: Materials Data on Sn3Bi by Materials Project

description: BiSn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Bi atoms. All Sn–Bi bond lengths are 3.33 Å. In the second Sn site, Sn is bonded to four equivalent Sn and four equivalent Bi atoms to form distorted SnSn4Bi4 cuboctahedra that share corners with eight equivalent BiSn12 cuboctahedra, corners with sixteen equivalent SnSn4Bi4 cuboctahedra, edges with four equivalent BiSn12 cuboctahedra, edges with six equivalent SnSn4Bi4 cuboctahedra, and faces with four equivalent SnSn4Bi4 cuboctahedra. All Sn–Sn bond lengths are 3.33 Å. All Sn–Bi bond lengths are 3.54 Å. Bi is bonded to twelve Sn atoms to form BiSn12 cuboctahedra that share corners with four equivalent BiSn12 cuboctahedra, corners with sixteen equivalent SnSn4Bi4 cuboctahedra, edges with eight equivalent SnSn4Bi4 cuboctahedra, edges with eight equivalent BiSn12 cuboctahedra, and faces with four equivalent BiSn12 cuboctahedra.
DOI: 10.17188/1738388
title: Materials Data on Sr2MgSi2O7 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: 10.17188/1738389
title: Materials Data on TbSc3(BO3)4 by Materials Project

description: TbSc3(BO3)4 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are four shorter (2.29 Å) and two longer (2.30 Å) Tb–O bond lengths. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Sc–O bond lengths are 2.18 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent TbO6 octahedra and corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Sc–O bond distances ranging from 2.11–2.20 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three 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 distorted trigonal planar geometry to one Tb3+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1738390
title: Materials Data on ScGeIr by Materials Project

description: ScIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Sc–Ir bond distances ranging from 2.93–3.11 Å. There are a spread of Sc–Ge bond distances ranging from 2.84–2.92 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.50–2.53 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Ir atoms.
DOI: 10.17188/1738391
title: Materials Data on CaLuPd2 by Materials Project

description: CaLuPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 3.01 Å. Lu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Lu–Pd bond lengths are 3.01 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Lu atoms.