cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674041
title: Materials Data on MgF2 by Materials Project

description: MgF2 is Hydrophilite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.02 Å) and four longer (2.03 Å) Mg–F bond lengths. F1- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1674042
title: Materials Data on NaCr(PS3)2 by Materials Project

description: NaCr(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.45 Å. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.41–2.45 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.13 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cr3+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P4+ atom.
DOI: 10.17188/1674043
title: Materials Data on Er4ThCN4 by Materials Project

description: ThEr4CN4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded to four equivalent C4- and two equivalent N3- atoms to form ThC4N2 octahedra that share corners with two equivalent ErN6 octahedra, corners with four equivalent ThC4N2 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight equivalent ErCN5 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.48 Å. Both Th–N bond lengths are 2.58 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to one C4- and five N3- atoms to form ErCN5 octahedra that share corners with six ErCN5 octahedra, edges with four equivalent ThC4N2 octahedra, and edges with eight ErCN5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Er–C bond length is 2.65 Å. There are one shorter (2.35 Å) and four longer (2.48 Å) Er–N bond lengths. In the second Er3+ site, Er3+ is bonded to six N3- atoms to form ErN6 octahedra that share a cornercorner with one ThC4N2 octahedra, corners with five ErCN5 octahedra, and edges with twelve ErCN5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Er–N bond distances ranging from 2.40–2.48 Å. C4- is bonded to four equivalent Th4+ and two equivalent Er3+ atoms to form CEr2Th4 octahedra that share corners with two equivalent NEr6 octahedra, corners with four equivalent CEr2Th4 octahedra, edges with four equivalent CEr2Th4 octahedra, and edges with eight equivalent NEr5Th octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Th4+ and five Er3+ atoms to form NEr5Th octahedra that share corners with six NEr5Th octahedra, edges with four equivalent CEr2Th4 octahedra, and edges with eight NEr5Th octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded to six Er3+ atoms to form NEr6 octahedra that share a cornercorner with one CEr2Th4 octahedra, corners with five NEr5Th octahedra, and edges with twelve NEr5Th octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1674044
title: Materials Data on NaCd2Rh by Materials Project

description: NaRhCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaRhCd2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Cd atoms. Both Na–Cd bond lengths are 3.04 Å. Rh is bonded in a linear geometry to two equivalent Cd atoms. Both Rh–Cd bond lengths are 2.63 Å. Cd is bonded in a linear geometry to one Na and one Rh atom.
DOI: 10.17188/1674045
title: Materials Data on Hf15Mo11As2 by Materials Project

description: Hf15Mo11As2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to six Mo and one As atom. There are a spread of Hf–Mo bond distances ranging from 2.85–3.19 Å. The Hf–As bond length is 2.69 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to six Mo and one As atom. There are a spread of Hf–Mo bond distances ranging from 2.91–3.16 Å. The Hf–As bond length is 2.66 Å. In the third Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one As atom. Both Hf–Mo bond lengths are 2.84 Å. The Hf–As bond length is 2.92 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to six Hf and six Mo atoms to form distorted face-sharing MoHf6Mo6 cuboctahedra. There are three shorter (2.73 Å) and three longer (2.78 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.75 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to six Hf and six Mo atoms. There are two shorter (2.77 Å) and two longer (2.89 Å) Mo–Mo bond lengths. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to eight Hf, four Mo, and one As atom. Both Mo–Mo bond lengths are 3.29 Å. The Mo–As bond length is 2.95 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the second As site, As is bonded in a 6-coordinate geometry to six equivalent Hf and three equivalent Mo atoms.
DOI: 10.17188/1674046
title: Materials Data on RbU3 by Materials Project

description: RbU3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent U atoms to form RbU12 cuboctahedra that share corners with twelve equivalent RbU12 cuboctahedra, edges with twenty-four equivalent URb4U8 cuboctahedra, faces with six equivalent RbU12 cuboctahedra, and faces with twelve equivalent URb4U8 cuboctahedra. All Rb–U bond lengths are 3.23 Å. U is bonded to four equivalent Rb and eight equivalent U atoms to form distorted URb4U8 cuboctahedra that share corners with twelve equivalent URb4U8 cuboctahedra, edges with eight equivalent RbU12 cuboctahedra, edges with sixteen equivalent URb4U8 cuboctahedra, faces with four equivalent RbU12 cuboctahedra, and faces with fourteen equivalent URb4U8 cuboctahedra. All U–U bond lengths are 3.23 Å.
DOI: 10.17188/1674048
title: Materials Data on Pr7Pd3 by Materials Project

description: Pr7Pd3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three Pd atoms. There are two shorter (3.01 Å) and one longer (3.02 Å) Pr–Pd bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three Pd atoms. There are two shorter (2.98 Å) and one longer (3.13 Å) Pr–Pd bond lengths. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three Pd atoms. There are a spread of Pr–Pd bond distances ranging from 2.99–3.12 Å. In the fourth Pr site, Pr is bonded in a distorted water-like geometry to two equivalent Pd atoms. Both Pr–Pd bond lengths are 2.95 Å. In the fifth Pr site, Pr is bonded in a distorted water-like geometry to two Pd atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Pr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six Pr atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six Pr atoms.
DOI: 10.17188/1674050
title: Materials Data on Na3Ga by Materials Project

description: Na3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing NaNa4Ga4 tetrahedra. All Na–Na bond lengths are 3.31 Å. All Na–Ga bond lengths are 3.31 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
DOI: 10.17188/1674051
title: Materials Data on TbMgNi by Materials Project

description: TbNiMg crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TbNiMg sheets oriented in the (0, 1, 0) direction. Mg is bonded in a distorted single-bond geometry to one Ni atom. The Mg–Ni bond length is 2.81 Å. Tb is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are four shorter (2.81 Å) and two longer (2.93 Å) Tb–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to one Mg, six equivalent Tb, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.49 Å.
DOI: 10.17188/1674052
title: Materials Data on Li2MnVP2(HO5)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: 10.17188/1674054
title: Materials Data on Li2FePCO7 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: 10.17188/1674055
title: Materials Data on Na3SiNiCO7 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: 10.17188/1674056
title: Materials Data on SmPd2 by Materials Project

description: SmPd2. is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Sm–Pd bond lengths are 2.94 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.79 Å.
DOI: 10.17188/1674057
title: Materials Data on ThInRh2 by Materials Project

description: ThRh2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Th–Rh bond lengths are 2.97 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent In atoms. All Rh–In bond lengths are 2.97 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1674058
title: Materials Data on Li2Cr4Si4O13 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: 10.17188/1674059
title: Materials Data on ZrTi(PbO3)2 by Materials Project

description: ZrTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–O bond distances ranging from 1.99–2.44 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.75 Å) and four longer (1.99 Å) Ti–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and four equivalent Pb2+ atoms.
DOI: 10.17188/1674061
title: Materials Data on SrSn2H10Br6O5 by Materials Project

description: SrSn2H10O5Br6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrSn2H10O5Br6 ribbons oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.85 Å. Both Sr–Br bond lengths are 3.32 Å. Sn2+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.74–2.83 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Sr2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1674062
title: Materials Data on CeAs2Au by Materials Project

description: CeAuAs2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.09 Å. Au3+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing AuAs4 tetrahedra. There are a spread of Au–As bond distances ranging from 2.80–2.86 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Au3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent As3- atoms. All As–As bond lengths are 2.93 Å.
DOI: 10.17188/1674063
title: Materials Data on LaEuB12 by Materials Project

description: EuLaB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Eu–B bond lengths are 3.05 Å. La3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All La–B bond lengths are 3.05 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Eu3+, two equivalent La3+, and five equivalent B+0.50- atoms. There is one shorter (1.67 Å) and four longer (1.76 Å) B–B bond length.
DOI: 10.17188/1674064
title: Materials Data on LiCo3NiO8 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: 10.17188/1674066
title: Materials Data on Ba2CaV2CuF14 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: 10.17188/1674067
title: Materials Data on Li2Fe3TeO8 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: 10.17188/1674068
title: Materials Data on MnHgPd2 by Materials Project

description: MnPd2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPd2Hg ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Pd atoms. Both Mn–Pd bond lengths are 2.38 Å. Pd is bonded in a linear geometry to one Mn and one Hg atom. The Pd–Hg bond length is 2.70 Å. Hg is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1674069
title: Materials Data on Na(CrS2)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: 10.17188/1674070
title: Materials Data on Na2TlCuF6 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: 10.17188/1674071
title: Materials Data on Ca3TiN3 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: 10.17188/1674072
title: Materials Data on Y3Al3Cr2O12 by Materials Project

description: Y3Cr2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.35 Å) and four longer (2.46 Å) Y–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Cr–O bond lengths are 2.03 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Cr3+, and one Al3+ atom.
DOI: 10.17188/1674073
title: Materials Data on NaS2N(O2F)2 by Materials Project

description: NaN(SO2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight ammonia molecules and one NaS2(O2F)2 framework. In the NaS2(O2F)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.90 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.61 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. The S–F bond length is 1.60 Å. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.