cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739777
title: Materials Data on Nd2Fe15Co2 by Materials Project

description: Nd2Fe15Co2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Co atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.30 Å. The Nd–Co bond length is 3.09 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Co atoms to form a mixture of corner, edge, and face-sharing FeNd2Fe8Co2 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.63 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing FeNd2Fe8Co2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.66 Å. Both Fe–Co bond lengths are 2.75 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Co atom to form a mixture of corner, edge, and face-sharing FeNd3Fe8Co cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. The Fe–Co bond length is 2.65 Å. Co is bonded in a 8-coordinate geometry to one Nd, twelve Fe, and one Co atom. The Co–Co bond length is 2.33 Å.
DOI: 10.17188/1739778
title: Materials Data on Fe3(OF2)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: 10.17188/1739779
title: Materials Data on CsSO4 by Materials Project

description: CsSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.42 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three Cs and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the fifth O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the sixth O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one Cs and one S atom.
DOI: 10.17188/1739780
title: Materials Data on SnC8(S3N)2 by Materials Project

description: (C)4Sn(CS)2(C3N)2Sn3C20(N3S11)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; eight methane molecules; two Sn(CS)2 clusters; and one Sn3C20(N3S11)2 sheet oriented in the (0, 0, 1) direction. In each Sn(CS)2 cluster, Sn2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 3.05 Å. C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.62 Å. S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ atom. In the Sn3C20(N3S11)2 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted octahedral geometry to six S2- atoms. There are two shorter (2.33 Å) and four longer (2.66 Å) Sn–S bond lengths. In the second Sn2+ site, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.01 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–S bond length. In the second C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two S2- atoms. The C–N bond length is 1.54 Å. There is one shorter (1.79 Å) and one longer (1.88 Å) C–S bond length. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the fourth C2+ site, C2+ is bonded in a water-like geometry to two equivalent S2- atoms. Both C–S bond lengths are 1.69 Å. In the fifth C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one N3- and one S2- atom. The C–N bond length is 1.42 Å. The C–S bond length is 1.64 Å. In the sixth C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one N3- and one S2- atom. The C–N bond length is 1.35 Å. The C–S bond length is 1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in an L-shaped geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three C2+ atoms. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Sn2+ and one C2+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Sn2+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Sn2+ and two C2+ atoms. In the sixth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ atom.
DOI: 10.17188/1739781
title: Materials Data on FeOF 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: 10.17188/1739782
title: Materials Data on NaCaVO4 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: 10.17188/1739783
title: Materials Data on Li4Mn7(PO4)6 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: 10.17188/1739784
title: Materials Data on TaCr3(AgS4)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: 10.17188/1739785
title: Materials Data on Sr(MnN)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: 10.17188/1739786
title: Materials Data on Na2Al3As9O28 by Materials Project

description: Na2Al3As9O28 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to one As5+ and four O2- atoms. The Na–As bond length is 2.33 Å. There are a spread of Na–O bond distances ranging from 2.17–2.51 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a linear geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.73–2.39 Å. In the second Al3+ site, Al3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Al–O bond lengths are 1.20 Å. There are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 4-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of As–O bond distances ranging from 1.56–1.95 Å. In the second As5+ site, As5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.51–1.98 Å. In the third As5+ site, As5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.88 Å. In the fourth As5+ site, As5+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of As–O bond distances ranging from 1.78–2.48 Å. In the fifth As5+ site, As5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both As–O bond lengths are 1.15 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one As5+, and one O2- atom. The O–O bond length is 1.65 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two As5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two As5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two As5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom.
DOI: 10.17188/1739787
title: Materials Data on K2TeO5 by Materials Project

description: K2TeO5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two K2TeO5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.78 Å. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.74 Å. In the third K site, K is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.57 Å) and one longer (2.60 Å) K–O bond lengths. Te is bonded to six O atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Te atom. In the third O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom.
DOI: 10.17188/1739788
title: Materials Data on ErSnPt by Materials Project

description: ErPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.03 Å) and one longer (3.06 Å) Er–Pt bond lengths. There are two shorter (3.21 Å) and four longer (3.34 Å) Er–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four Pt atoms.
DOI: 10.17188/1739789
title: Materials Data on EuInAg2 by Materials Project

description: EuAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Eu–Ag bond lengths are 3.13 Å. All Eu–In bond lengths are 3.62 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent In atoms. All Ag–In bond lengths are 3.13 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Eu and eight equivalent Ag atoms.
DOI: 10.17188/1739790
title: Materials Data on Ba3InS4Cl by Materials Project

description: Ba3InS4Cl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six equivalent S2- and two equivalent Cl1- atoms. There are two shorter (3.06 Å) and four longer (3.36 Å) Ba–S bond lengths. Both Ba–Cl bond lengths are 3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eight equivalent S2- and two equivalent Cl1- atoms. All Ba–S bond lengths are 3.56 Å. Both Ba–Cl bond lengths are 3.64 Å. In3+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All In–S bond lengths are 2.45 Å. S2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. Cl1- is bonded to six Ba2+ atoms to form distorted corner-sharing ClBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°.
DOI: 10.17188/1739791
title: Materials Data on HfAsRu by Materials Project

description: HfRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ru and five As atoms. There are two shorter (2.96 Å) and four longer (3.10 Å) Hf–Ru bond lengths. There are one shorter (2.76 Å) and four longer (2.79 Å) Hf–As bond lengths. Ru is bonded to six equivalent Hf, two equivalent Ru, and four As atoms to form a mixture of distorted corner, edge, and face-sharing RuHf6As4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.81 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ru atoms.
DOI: 10.17188/1739792
title: Materials Data on Li9(CoO4)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: 10.17188/1739794
title: Materials Data on Ca3Mg by Materials Project

description: MgCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight equivalent Ca and four equivalent Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with four equivalent CaCa8Mg4 cuboctahedra, corners with eight equivalent MgCa12 cuboctahedra, edges with twenty-four CaCa8Mg4 cuboctahedra, faces with six equivalent MgCa12 cuboctahedra, and faces with twelve CaCa8Mg4 cuboctahedra. All Ca–Ca bond lengths are 3.73 Å. All Ca–Mg bond lengths are 3.72 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with twelve equivalent CaCa8Mg4 cuboctahedra, edges with eight equivalent MgCa12 cuboctahedra, edges with sixteen CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with fourteen CaCa8Mg4 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. All Ca–Mg bond lengths are 3.73 Å. Mg is bonded to twelve Ca atoms to form MgCa12 cuboctahedra that share corners with four equivalent MgCa12 cuboctahedra, corners with eight equivalent CaCa8Mg4 cuboctahedra, edges with eight equivalent MgCa12 cuboctahedra, edges with sixteen equivalent CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with fourteen CaCa8Mg4 cuboctahedra.
DOI: 10.17188/1739795
title: Materials Data on Ho2Ga3Ni by Materials Project

description: Ho2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (3.15 Å) and two longer (3.20 Å) Ho–Ni bond lengths. There are a spread of Ho–Ga bond distances ranging from 2.98–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Ho–Ni bond lengths are 3.02 Å. There are a spread of Ho–Ga bond distances ranging from 2.99–3.36 Å. Ni is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.70 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Ni, and three Ga atoms. There are two shorter (2.61 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Ni, and three Ga atoms.
DOI: 10.17188/1739796
title: Materials Data on Dy2Fe17 by Materials Project

description: Dy2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.28 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.93–3.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.78 Å. In the second Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with six equivalent FeDy3Fe9 cuboctahedra, and faces with ten FeDy2Fe10 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Dy and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to three Dy and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.
DOI: 10.17188/1739797
title: Materials Data on KPtN by Materials Project

description: KPtN crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are one shorter (2.97 Å) and three longer (2.98 Å) K–N bond lengths. Pt2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Pt–N bond lengths are 1.87 Å. N3- is bonded to four equivalent K1+ and two equivalent Pt2+ atoms to form a mixture of distorted corner and edge-sharing NK4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1739798
title: Materials Data on Na2TiFe5(Si3O10)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: 10.17188/1739799
title: Materials Data on La2SbO2 by Materials Project

description: La2SbO2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. There are two shorter (3.64 Å) and two longer (3.71 Å) La–Sb bond lengths. There are one shorter (2.37 Å) and three longer (2.38 Å) La–O bond lengths. Sb2- is bonded in a body-centered cubic geometry to eight equivalent La3+ atoms. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1739800
title: Materials Data on Ba3Nd by Materials Project

description: Ba3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Nd atoms to form distorted BaBa8Nd4 cuboctahedra that share corners with four equivalent NdBa12 cuboctahedra, corners with fourteen equivalent BaBa8Nd4 cuboctahedra, edges with six equivalent NdBa12 cuboctahedra, edges with twelve equivalent BaBa8Nd4 cuboctahedra, faces with four equivalent NdBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Nd4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.11–4.41 Å. There are two shorter (4.13 Å) and two longer (4.26 Å) Ba–Nd bond lengths. Nd is bonded to twelve equivalent Ba atoms to form NdBa12 cuboctahedra that share corners with six equivalent NdBa12 cuboctahedra, corners with twelve equivalent BaBa8Nd4 cuboctahedra, edges with eighteen equivalent BaBa8Nd4 cuboctahedra, faces with eight equivalent NdBa12 cuboctahedra, and faces with twelve equivalent BaBa8Nd4 cuboctahedra.