cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723717
title: Materials Data on MgCN2 by Materials Project

description: MgCN2 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Mg–N bond distances ranging from 2.04–2.51 Å. C4+ is bonded to four N3- atoms to form corner-sharing CN4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.54 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Mg2+ and two equivalent C4+ atoms.
DOI: 10.17188/1723719
title: Materials Data on ErB4Os by Materials Project

description: ErOsB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.64–2.76 Å. Os3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.25–2.41 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Os3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Os3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent Os3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.75 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Os3+, and three B+1.50- atoms.
DOI: 10.17188/1723721
title: Materials Data on NaMgHg2 by Materials Project

description: NaMgHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Na–Hg bond lengths are 3.11 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Mg–Hg bond lengths are 3.11 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Mg atoms.
DOI: 10.17188/1723722
title: Materials Data on Ca3(ReN2)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: 10.17188/1723723
title: Materials Data on UGeAu by Materials Project

description: UAuGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to six equivalent Au and five equivalent Ge atoms. There are a spread of U–Au bond distances ranging from 3.13–3.32 Å. There are a spread of U–Ge bond distances ranging from 3.04–3.15 Å. Au is bonded in a 10-coordinate geometry to six equivalent U, one Au, and three equivalent Ge atoms. The Au–Au bond length is 2.82 Å. There are two shorter (2.67 Å) and one longer (2.79 Å) Au–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent U, three equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.64 Å.
DOI: 10.17188/1723724
title: Materials Data on TbNi3Sn2 by Materials Project

description: TbNi3Sn2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Tb–Ni bond lengths are 3.02 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (3.20 Å) and six longer (3.42 Å) Tb–Ni bond lengths. All Tb–Sn bond lengths are 3.23 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Tb, two equivalent Ni, and four equivalent Sn atoms. Both Ni–Ni bond lengths are 2.62 Å. All Ni–Sn bond lengths are 2.58 Å. In the second Ni site, Ni is bonded to four equivalent Tb, four equivalent Ni, and four equivalent Sn atoms to form a mixture of corner and face-sharing NiTb4Ni4Sn4 cuboctahedra. All Ni–Sn bond lengths are 2.66 Å. Sn is bonded in a 12-coordinate geometry to two equivalent Tb and six Ni atoms.
DOI: 10.17188/1723725
title: Materials Data on Cs3BiF6 by Materials Project

description: Cs3BiF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.21 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.33 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.21 Å. Bi3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.28 Å) and four longer (2.29 Å) Bi–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one Bi3+ atom.
DOI: 10.17188/1723726
title: Materials Data on TbCrO3 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: 10.17188/1723727
title: Materials Data on Y2USe3 by Materials Project

description: UY2Se3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U is bonded to six equivalent Se atoms to form USe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent USe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All U–Se bond lengths are 2.89 Å. Y is bonded to six Se atoms to form YSe6 octahedra that share corners with three equivalent USe6 octahedra, corners with three equivalent YSe6 octahedra, edges with three equivalent USe6 octahedra, and edges with nine equivalent YSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.83 Å) and three longer (2.92 Å) Y–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to three equivalent U and three equivalent Y atoms to form a mixture of edge and corner-sharing SeY3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se site, Se is bonded to six equivalent Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1723728
title: Materials Data on Li2Mn3CuO8 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: 10.17188/1723729
title: Materials Data on Ca3Cu2(SiO4)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: 10.17188/1723730
title: Materials Data on Y2CdHg by Materials Project

description: Y2HgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2HgCd ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Hg and one Cd atom. The Y–Hg bond length is 3.09 Å. The Y–Cd bond length is 3.17 Å. Hg is bonded in a linear geometry to two equivalent Y atoms. Cd is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1723731
title: Materials Data on LiVCrP2(O4F)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: 10.17188/1723732
title: Materials Data on NbCo3(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: 10.17188/1723733
title: Materials Data on Y3B3O7 by Materials Project

description: Y3B3O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one B and seven O atoms to form distorted YBO7 hexagonal bipyramids that share corners with two YB2O6 hexagonal bipyramids and edges with six equivalent YBO7 hexagonal bipyramids. The Y–B bond length is 2.66 Å. There are a spread of Y–O bond distances ranging from 2.18–2.56 Å. In the second Y site, Y is bonded to two B and six O atoms to form distorted YB2O6 hexagonal bipyramids that share corners with two YBO7 hexagonal bipyramids and edges with six equivalent YB2O6 hexagonal bipyramids. There are one shorter (2.68 Å) and one longer (2.69 Å) Y–B bond lengths. There are a spread of Y–O bond distances ranging from 2.37–2.55 Å. In the third Y site, Y is bonded to one B and seven O atoms to form a mixture of distorted edge and corner-sharing YBO7 hexagonal bipyramids. The Y–B bond length is 2.68 Å. There are a spread of Y–O bond distances ranging from 2.18–2.57 Å. There are four inequivalent B sites. In the first B site, B is bonded in a bent 120 degrees geometry to two Y and two O atoms. Both B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a bent 120 degrees geometry to two equivalent Y and two equivalent O atoms. Both B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a bent 120 degrees geometry to two equivalent Y and two equivalent O atoms. Both B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a distorted bent 150 degrees geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.33–2.07 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Y and one B atom. In the second O site, O is bonded in a see-saw-like geometry to two Y and two equivalent B atoms. In the third O site, O is bonded in a 1-coordinate geometry to three equivalent Y and one B atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Y and one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three equivalent Y and one B atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three equivalent Y and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three equivalent Y and one B atom.
DOI: 10.17188/1723735
title: Materials Data on BaDy2MnO5 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: 10.17188/1723736
title: Materials Data on LiFeWClO4 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: 10.17188/1723737
title: Materials Data on CeN2Cl5 by Materials Project

description: CeCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four N2Cl clusters and two CeCl4 ribbons oriented in the (1, 0, 0) direction. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N1+ atoms. In each CeCl4 ribbon, Ce3+ is bonded to six Cl1- atoms to form edge-sharing CeCl6 octahedra. There are a spread of Ce–Cl bond distances ranging from 2.51–2.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ce3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ce3+ atom.
DOI: 10.17188/1723738
title: Materials Data on Rb3YCl6 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: 10.17188/1723739
title: Materials Data on Cs2AgSbI6 by Materials Project

description: Cs2AgSbI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent AgI6 octahedra, and faces with four equivalent SbI6 octahedra. All Cs–I bond lengths are 4.29 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent SbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.03 Å. Sb3+ is bonded to six equivalent I1- atoms to form SbI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–I bond lengths are 3.04 Å. I1- is bonded to four equivalent Cs1+, one Ag1+, and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4AgSb octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1723740
title: Materials Data on NdV2O2 by Materials Project

description: NdV2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a linear geometry to two equivalent O atoms. Both Nd–O bond lengths are 2.28 Å. V is bonded in a 1-coordinate geometry to three equivalent O atoms. There are one shorter (2.03 Å) and two longer (2.34 Å) V–O bond lengths. O is bonded in a distorted rectangular see-saw-like geometry to one Nd and three equivalent V atoms.
DOI: 10.17188/1723741
title: Materials Data on NaAl12Ga(S2O33)2 by Materials Project

description: NaGaAl12O50(SO4)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of sixteen sulfuric acid molecules and one NaGaAl12O50 framework. In the NaGaAl12O50 framework, Na is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All Na–O bond lengths are 3.05 Å. Ga is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.22 Å) and four longer (2.41 Å) Ga–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent OGaO3 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Ga and three equivalent O atoms to form distorted OGaO3 tetrahedra that share corners with six equivalent AlO6 octahedra and corners with seven OGaO3 tetrahedra. The corner-sharing octahedral tilt angles are 68°. All O–O bond lengths are 1.69 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one O atom. The O–O bond length is 1.43 Å. In the third O site, O is bonded in a water-like geometry to two equivalent O atoms. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Al and one O atom. In the fifth O site, O is bonded to one Ga and three equivalent Al atoms to form corner-sharing OAl3Ga tetrahedra. In the sixth O site, O is bonded in a single-bond geometry to one Na and one Al atom.
DOI: 10.17188/1723742
title: Materials Data on Ba2MgSi2 by Materials Project

description: Ba2MgSi2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2MgSi2 cluster. Ba is bonded in a single-bond geometry to one Si atom. The Ba–Si bond length is 3.04 Å. Mg is bonded in a linear geometry to two equivalent Si atoms. Both Mg–Si bond lengths are 2.56 Å. Si is bonded in a linear geometry to one Ba and one Mg atom.
DOI: 10.17188/1723743
title: Materials Data on Sr2LaTi2Nb3O15 by Materials Project

description: Sr2LaTi2Nb3O15 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.69–3.20 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–45°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three NbO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–45°. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one La3+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, one La3+, and two equivalent Nb5+ atoms.
DOI: 10.17188/1723744
title: Materials Data on Sr4Mn3(ClO4)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: 10.17188/1723745
title: Materials Data on LiMn2(SO4)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: 10.17188/1723746
title: Materials Data on MgS by Materials Project

description: MgS is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form corner-sharing MgS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Mg–S bond lengths. S2- is bonded to four equivalent Mg2+ atoms to form corner-sharing SMg4 tetrahedra.
DOI: 10.17188/1723748
title: Materials Data on GaAgTe2 by Materials Project

description: AgGaTe2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight equivalent GaTe4 tetrahedra. All Ag–Te bond lengths are 2.78 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with eight equivalent AgTe4 tetrahedra. All Ga–Te bond lengths are 2.71 Å. Te2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing TeGa2Ag2 tetrahedra.
DOI: 10.17188/1723749
title: Materials Data on Fe5SiB2 by Materials Project

description: Fe5SiB2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to three equivalent B3- and two equivalent Si4- atoms. There are two shorter (2.14 Å) and one longer (2.16 Å) Fe–B bond lengths. Both Fe–Si bond lengths are 2.36 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted square co-planar geometry to four equivalent B3- and two equivalent Si4- atoms. All Fe–B bond lengths are 2.20 Å. Both Fe–Si bond lengths are 2.57 Å. B3- is bonded in a 9-coordinate geometry to eight Fe2+ and one B3- atom. The B–B bond length is 1.86 Å. Si4- is bonded in a 10-coordinate geometry to ten Fe2+ atoms.
DOI: 10.17188/1723751
title: Materials Data on CsRb2AsI6 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