cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282210
title: Materials Data on SmCuSi by Materials Project

description: SmCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent Si4- atoms to form a mixture of face, edge, and corner-sharing SmSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sm–Si bond lengths are 3.10 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sm3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1282211
title: Materials Data on LaOF by Materials Project

description: LaOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.40 Å) and three longer (2.43 Å) La–O bond lengths. There are three shorter (2.59 Å) and one longer (2.65 Å) La–F bond lengths. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with six equivalent OLa4 tetrahedra, corners with ten equivalent FLa4 tetrahedra, edges with three equivalent OLa4 tetrahedra, and edges with three equivalent FLa4 tetrahedra. F1- is bonded to four equivalent La3+ atoms to form distorted FLa4 tetrahedra that share corners with six equivalent FLa4 tetrahedra, corners with ten equivalent OLa4 tetrahedra, edges with three equivalent OLa4 tetrahedra, and edges with three equivalent FLa4 tetrahedra.
DOI: 10.17188/1282212
title: Materials Data on LiMn2(PO4)2 (SG:7) 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: 10.17188/1282213
title: Materials Data on AlBO3 by Materials Project

description: AlBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Al–O bond lengths are 1.94 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one B3+ atom.
DOI: 10.17188/1282214
title: Materials Data on Li2PmGa by Materials Project

description: Li2PmGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Ga atoms. All Li–Pm bond lengths are 2.91 Å. All Li–Ga bond lengths are 2.91 Å. Pm is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Ga atoms. All Pm–Ga bond lengths are 3.37 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Pm atoms.
DOI: 10.17188/1282215
title: Materials Data on ScGeRh2 by Materials Project

description: ScRh2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Ge atoms. All Sc–Rh bond lengths are 2.71 Å. All Sc–Ge bond lengths are 3.13 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.71 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Rh atoms.
DOI: 10.17188/1282216
title: Materials Data on Li3Ti(CoO2)4 (SG:12) 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: 10.17188/1282217
title: Materials Data on Li(TiSe2)3 by Materials Project

description: Li(TiSe2)2TiSe2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Li(TiSe2)2 sheet oriented in the (0, 0, 1) direction and one TiSe2 sheet oriented in the (0, 0, 1) direction. In the Li(TiSe2)2 sheet, Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–Se bond lengths are 2.69 Å. Ti+3.67+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one LiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.55 Å) and three longer (2.61 Å) Ti–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Ti3 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the TiSe2 sheet, Ti+3.67+ is bonded to six equivalent Se2- atoms to form edge-sharing TiSe6 octahedra. All Ti–Se bond lengths are 2.57 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms.
DOI: 10.17188/1282218
title: Materials Data on Y3Pt by Materials Project

description: Y3Pt is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 120 degrees geometry to two equivalent Pt atoms. There are one shorter (2.82 Å) and one longer (2.89 Å) Y–Pt bond lengths. In the second Y site, Y is bonded in a 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Y–Pt bond distances ranging from 2.88–3.40 Å. Pt is bonded in a 6-coordinate geometry to eight Y atoms.
DOI: 10.17188/1282219
title: Materials Data on NiC2(SN)2 by Materials Project

description: NiC2(NS)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NiC2(NS)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to two equivalent N3- and four equivalent S2- atoms to form distorted edge-sharing NiS4N2 octahedra. Both Ni–N bond lengths are 1.93 Å. All Ni–S bond lengths are 2.53 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one C4+ atom. S2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one C4+ atom.
DOI: 10.17188/1282220
title: Materials Data on CaGeO3 by Materials Project

description: CaGeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1282221
title: Materials Data on NaNdO2 by Materials Project

description: NaNdO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.41 Å. Nd3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.41 Å) and two longer (2.42 Å) Nd–O bond lengths. O2- is bonded to two equivalent Na1+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONa2Nd3 square pyramids.
DOI: 10.17188/1282229
title: Materials Data on U3Si by Materials Project

description: U3Si is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to eight equivalent U and four equivalent Si atoms to form distorted UU8Si4 cuboctahedra that share corners with twelve equivalent UU8Si4 cuboctahedra, edges with eight equivalent SiU12 cuboctahedra, faces with four equivalent SiU12 cuboctahedra, and faces with six equivalent UU8Si4 cuboctahedra. There are four shorter (2.86 Å) and four longer (3.15 Å) U–U bond lengths. All U–Si bond lengths are 3.01 Å. In the second U site, U is bonded in a 12-coordinate geometry to eight U and four equivalent Si atoms. All U–U bond lengths are 3.02 Å. All U–Si bond lengths are 3.01 Å. Si is bonded to twelve U atoms to form SiU12 cuboctahedra that share corners with twelve equivalent SiU12 cuboctahedra, edges with eight equivalent UU8Si4 cuboctahedra, faces with four equivalent UU8Si4 cuboctahedra, and faces with six equivalent SiU12 cuboctahedra.
DOI: 10.17188/1282231
title: Materials Data on Sc2Ti2O7 by Materials Project

description: Sc2Ti2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with four equivalent TiO5 trigonal bipyramids, edges with three equivalent ScO6 pentagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.07–2.19 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent ScO6 pentagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with two equivalent ScO6 pentagonal pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OSc2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1282232
title: Materials Data on CdSO3 by Materials Project

description: CdSO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.30–2.51 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one S4+ atom.
DOI: 10.17188/1282233
title: Materials Data on LaPO4 by Materials Project

description: LaPO4 is Zircon-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. La3+ is bonded to eight equivalent O2- atoms to form distorted LaO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with four equivalent LaO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are four shorter (2.48 Å) and four longer (2.61 Å) La–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LaO8 hexagonal bipyramids and edges with two equivalent LaO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom.
DOI: 10.17188/1282234
title: Materials Data on K2Mg(CO3)2 by Materials Project

description: K2Mg(CO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (2.77 Å) and three longer (3.03 Å) K–O bond lengths. Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.12 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Mg2+, and one C4+ atom.
DOI: 10.17188/1282235
title: Materials Data on MnAgO2 by Materials Project

description: AgMnO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 2.07 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.11 Å. O2- is bonded to three equivalent Mn3+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing OMn3Ag tetrahedra.
DOI: 10.17188/1282236
title: Materials Data on Mg3Mn by Materials Project

description: Mg3Mn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Mn atoms. All Mg–Mg bond lengths are 2.95 Å. All Mg–Mn bond lengths are 2.95 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Mn atoms. All Mg–Mn bond lengths are 3.40 Å. Mn is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1282237
title: Materials Data on ThAs2 by Materials Project

description: ThAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Th–As bond distances ranging from 2.99–3.17 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent As2- atoms. All As–As bond lengths are 2.92 Å. In the second As2- site, As2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing AsTh5 trigonal bipyramids.
DOI: 10.17188/1282238
title: Materials Data on ThSO by Materials Project

description: ThOS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are one shorter (2.97 Å) and four longer (3.02 Å) Th–S bond lengths. All Th–O bond lengths are 2.41 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms. O2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.
DOI: 10.17188/1282239
title: Materials Data on NpSO by Materials Project

description: NpOS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np4+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are one shorter (2.91 Å) and four longer (2.92 Å) Np–S bond lengths. All Np–O bond lengths are 2.31 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Np4+ atoms. O2- is bonded to four equivalent Np4+ atoms to form a mixture of edge and corner-sharing ONp4 tetrahedra.
DOI: 10.17188/1282240
title: Materials Data on MgSc2Al by Materials Project

description: MgSc2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. All Mg–Sc bond lengths are 3.00 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Sc–Al bond lengths are 3.00 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1282241
title: Materials Data on USi2 by Materials Project

description: USi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing USi12 cuboctahedra. There are eight shorter (2.99 Å) and four longer (3.07 Å) U–Si bond lengths. Si is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Si atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) Si–Si bond lengths.
DOI: 10.17188/1282242
title: Materials Data on SmLuHg2 by Materials Project

description: LuSmHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.23 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sm–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sm atoms.
DOI: 10.17188/1282243
title: Materials Data on UO3 by Materials Project

description: UO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.08 Å) and six longer (2.25 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.
DOI: 10.17188/1282244
title: Materials Data on Ni2H by Materials Project

description: Ni2H is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ni2H sheet oriented in the (0, 0, 1) direction. Ni is bonded in a 3-coordinate geometry to three equivalent H atoms. All Ni–H bond lengths are 1.83 Å. H is bonded to six equivalent Ni atoms to form edge-sharing HNi6 octahedra.
DOI: 10.17188/1282245
title: Materials Data on SrCaHg2 by Materials Project

description: SrCaHg2 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 eight equivalent Hg atoms. All Sr–Hg bond lengths are 3.40 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ca–Hg bond lengths are 3.40 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms.
DOI: 10.17188/1282246
title: Materials Data on USi2 by Materials Project

description: USi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing USi12 cuboctahedra. All U–Si bond lengths are 3.02 Å. Si is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Si atoms. All Si–Si bond lengths are 2.32 Å.
DOI: 10.17188/1282248
title: Materials Data on Yb3Ti by Materials Project

description: Yb3Ti is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Ti atoms to form distorted YbYb8Ti4 cuboctahedra that share corners with twelve equivalent YbYb8Ti4 cuboctahedra, edges with eight equivalent TiYb12 cuboctahedra, edges with sixteen equivalent YbYb8Ti4 cuboctahedra, faces with four equivalent TiYb12 cuboctahedra, and faces with fourteen equivalent YbYb8Ti4 cuboctahedra. All Yb–Yb bond lengths are 3.58 Å. All Yb–Ti bond lengths are 3.58 Å. Ti is bonded to twelve equivalent Yb atoms to form TiYb12 cuboctahedra that share corners with twelve equivalent TiYb12 cuboctahedra, edges with twenty-four equivalent YbYb8Ti4 cuboctahedra, faces with six equivalent TiYb12 cuboctahedra, and faces with twelve equivalent YbYb8Ti4 cuboctahedra.
DOI: 10.17188/1282249
title: Materials Data on Ba(CdSb)2 by Materials Project

description: BaCd2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Sb3- atoms to form BaSb6 octahedra that share corners with twelve equivalent CdSb4 tetrahedra, edges with six equivalent BaSb6 octahedra, and edges with six equivalent CdSb4 tetrahedra. All Ba–Sb bond lengths are 3.54 Å. Cd2+ is bonded to four equivalent Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent BaSb6 octahedra, corners with six equivalent CdSb4 tetrahedra, edges with three equivalent BaSb6 octahedra, and edges with three equivalent CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are three shorter (2.94 Å) and one longer (3.02 Å) Cd–Sb bond lengths. Sb3- is bonded to three equivalent Ba2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing SbBa3Cd4 pentagonal bipyramids.