cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714879
title: Materials Data on NpGa5Rh by Materials Project

description: NpRhGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ga atoms to form NpGa12 cuboctahedra that share corners with four equivalent NpGa12 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra. There are eight shorter (2.95 Å) and four longer (3.04 Å) Np–Ga bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Rh, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.95 Å. In the second Ga site, Ga is bonded to four equivalent Np and eight equivalent Ga atoms to form GaNp4Ga8 cuboctahedra that share corners with four equivalent GaNp4Ga8 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra.
DOI: 10.17188/1714880
title: Materials Data on TbY3Ni8(B2C)4 by Materials Project

description: TbY3Ni8(B2C)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.50 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.50 Å. In the second Y3+ site, Y3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.50 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CTb4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.09 Å. In the second Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CY4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.09 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C4- atom. The B–C bond length is 1.49 Å. In the second B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C4- atom. The B–C bond length is 1.49 Å. In the third B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C4- atom. The B–C bond length is 1.49 Å. In the fourth B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C4- atom. The B–C bond length is 1.49 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tb3+ and two equivalent B+1.50- atoms to form distorted CTb4B2 octahedra that share corners with four equivalent CTb4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CTb4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to four equivalent Y3+ and two B+1.50- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to four equivalent Y3+ and two equivalent B+1.50- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1714881
title: Materials Data on Tm3Al5O12 by Materials Project

description: Tm3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.30 Å) and four longer (2.42 Å) Tm–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Al3+ atoms.
DOI: 10.17188/1714882
title: Materials Data on TePtSe by Materials Project

description: PtSeTe crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pt4+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form edge-sharing PtTe3Se3 octahedra. All Pt–Te bond lengths are 2.67 Å. All Pt–Se bond lengths are 2.61 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Pt4+ and three equivalent Se2- atoms. All Te–Se bond lengths are 3.49 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Pt4+ and three equivalent Te2- atoms.
DOI: 10.17188/1714883
title: Materials Data on Ce2Al3Fe by Materials Project

description: Ce2FeAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Al atoms. All Ce–Fe bond lengths are 3.24 Å. There are three shorter (3.20 Å) and six longer (3.23 Å) Ce–Al bond lengths. Fe is bonded to six equivalent Ce and six equivalent Al atoms to form FeCe6Al6 cuboctahedra that share corners with six equivalent FeCe6Al6 cuboctahedra, corners with twelve equivalent AlCe6Al4Fe2 cuboctahedra, edges with six equivalent FeCe6Al6 cuboctahedra, and faces with eighteen equivalent AlCe6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.74 Å. Al is bonded to six equivalent Ce, two equivalent Fe, and four equivalent Al atoms to form AlCe6Al4Fe2 cuboctahedra that share corners with four equivalent FeCe6Al6 cuboctahedra, corners with fourteen equivalent AlCe6Al4Fe2 cuboctahedra, edges with six equivalent AlCe6Al4Fe2 cuboctahedra, faces with six equivalent FeCe6Al6 cuboctahedra, and faces with twelve equivalent AlCe6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1714884
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form distorted corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.68–2.76 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1714885
title: Materials Data on Rb2Pd by Materials Project

description: Rb2Pd is Fluorite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded to four equivalent Pd atoms to form a mixture of edge and corner-sharing RbPd4 tetrahedra. There are a spread of Rb–Pd bond distances ranging from 3.54–3.58 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1714886
title: Materials Data on Li6FeCoP2(CO7)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: 10.17188/1714887
title: Materials Data on V4(OF3)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: 10.17188/1714888
title: Materials Data on Ba2YCr3O7 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: 10.17188/1714889
title: Materials Data on VIO7 by Materials Project

description: IVO7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two VO5I ribbons oriented in the (1, 0, 0) direction. In each VO5I ribbon, V is bonded to five O atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.61–2.08 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent V atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one V and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one V and one I atom. The O–I bond length is 1.85 Å. I is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1714890
title: Materials Data on Li3V5O12 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: 10.17188/1714891
title: Materials Data on Yb3Cu11Si4 by Materials Project

description: Yb3Cu11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to ten Cu and five Si atoms. There are a spread of Yb–Cu bond distances ranging from 2.89–3.02 Å. There are one shorter (2.85 Å) and four longer (3.09 Å) Yb–Si bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb, six Cu, and three Si atoms. There are a spread of Cu–Cu bond distances ranging from 2.67–2.75 Å. There are one shorter (2.56 Å) and two longer (2.65 Å) Cu–Si bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, eight Cu, and two equivalent Si atoms. There are two shorter (2.55 Å) and two longer (2.57 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.35 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb, six Cu, and three equivalent Si atoms. All Cu–Si bond lengths are 2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Cu atoms. In the second Si site, Si is bonded to four equivalent Yb and eight Cu atoms to form a mixture of face and corner-sharing SiYb4Cu8 cuboctahedra.
DOI: 10.17188/1714892
title: Materials Data on Li2MnCrO4 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: 10.17188/1714893
title: Materials Data on BaSiO9 by Materials Project

description: BaSiO9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.28 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.23 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.58 Å) and one longer (1.59 Å) Si–O bond length. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.56–1.77 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba, one Si, and one O atom. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.70 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Si atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.40 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one O atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Ba and one O atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Ba and two O atoms. The O–O bond length is 1.30 Å. In the twelfth O site, O is bonded in a linear geometry to two Ba atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. In the sixteenth O site, O is bonded in a T-shaped geometry to two Ba and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom.
DOI: 10.17188/1714894
title: Materials Data on CsNd2Ti2NbO10 by Materials Project

description: CsNd2Ti2NbO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.36 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.09 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.53–2.96 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 four equivalent TiO6 octahedra and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ti–O bond distances ranging from 1.88–2.03 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.71–2.03 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Nd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Nd3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1714896
title: Materials Data on Er21(In2Rh5)2 by Materials Project

description: Er21(Rh5In2)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to three Rh and three equivalent In atoms. There are a spread of Er–Rh bond distances ranging from 2.76–2.94 Å. There are a spread of Er–In bond distances ranging from 3.14–3.60 Å. In the second Er site, Er is bonded to four equivalent In atoms to form edge-sharing ErIn4 tetrahedra. All Er–In bond lengths are 3.04 Å. In the third Er site, Er is bonded to four Rh and two equivalent In atoms to form distorted ErIn2Rh4 octahedra that share an edgeedge with one ErIn2Rh4 octahedra and an edgeedge with one ErIn4 tetrahedra. There are two shorter (3.01 Å) and two longer (3.04 Å) Er–Rh bond lengths. Both Er–In bond lengths are 3.29 Å. In the fourth Er site, Er is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.73 Å) and two longer (2.95 Å) Er–Rh bond lengths. In the fifth Er site, Er is bonded in a 4-coordinate geometry to five Rh and one In atom. There are a spread of Er–Rh bond distances ranging from 2.93–3.43 Å. The Er–In bond length is 3.44 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Er and one In atom. The Rh–In bond length is 3.25 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the fifth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Er atoms. In is bonded in a 11-coordinate geometry to ten Er and one Rh atom.
DOI: 10.17188/1714897
title: Materials Data on CeGaSi by Materials Project

description: CeGaSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce is bonded to six Ga and six equivalent Si atoms to form a mixture of edge and face-sharing CeGa6Si6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.21 Å) Ce–Ga bond lengths. There are two shorter (3.18 Å) and four longer (3.21 Å) Ce–Si bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (3.18 Å) and four longer (3.21 Å) Ga–Ce bond lengths. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to six equivalent Ce and three Si atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six equivalent Ce and three Ga atoms. There are two shorter (3.18 Å) and four longer (3.21 Å) Si–Ce bond lengths. The Si–Ga bond length is 2.40 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Ce and three Ga atoms.
DOI: 10.17188/1714898
title: Materials Data on Mg2Cr3FeS8 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: 10.17188/1714899
title: Materials Data on BaSrHf2O6 by Materials Project

description: BaSrHf2O6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.11 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.14 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Hf4+ atoms.
DOI: 10.17188/1714900
title: Materials Data on Ca2Fe3O8 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: 10.17188/1714901
title: Materials Data on Pr2Br2O by Materials Project

description: Pr2OBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pr2OBr2 cluster. Pr is bonded in a linear geometry to one O and one Br atom. The Pr–O bond length is 2.17 Å. The Pr–Br bond length is 2.74 Å. O is bonded in a linear geometry to two equivalent Pr atoms. Br is bonded in a single-bond geometry to one Pr atom.