cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682924
title: Materials Data on P3H2CN2Cl11 by Materials Project

description: (CH2Cl2)2(P3(NCl4)2)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules, four hydrochloric acid molecules, and four P3(NCl4)2 clusters. In each P3(NCl4)2 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.55 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.57 Å) and one longer (1.58 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.55 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1682925
title: Materials Data on Gd3Si2S8Br by Materials Project

description: Gd3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Gd–S bond distances ranging from 2.88–3.07 Å. The Gd–Br bond length is 3.45 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to six S2- and one Br1- atom. There are four shorter (2.87 Å) and two longer (3.12 Å) Gd–S bond lengths. The Gd–Br bond length is 2.92 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.13 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom. Br1- is bonded in a distorted single-bond geometry to three Gd3+ atoms.
DOI: 10.17188/1682926
title: Materials Data on Sc2ZnCo by Materials Project

description: Sc2CoZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2CoZn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Co and one Zn atom. The Sc–Co bond length is 2.05 Å. The Sc–Zn bond length is 2.92 Å. Co is bonded in a linear geometry to two equivalent Sc atoms. Zn is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1682927
title: Materials Data on NaRh(SO4)2 by Materials Project

description: NaRh(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.43 Å) and four longer (2.51 Å) Na–O bond lengths. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.07 Å) Rh–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Rh3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh3+ and one S6+ atom.
DOI: 10.17188/1682928
title: Materials Data on Li6NiO4 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: 10.17188/1682929
title: Materials Data on Na5Ni2P2(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: 10.17188/1682930
title: Materials Data on K4BaU3O12 by Materials Project

description: BaK4U3O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent UO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All K–O bond lengths are 2.52 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with two equivalent KO6 octahedra, and faces with six equivalent UO6 octahedra. There are a spread of K–O bond distances ranging from 3.13–3.24 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with two equivalent KO6 octahedra, and faces with six equivalent UO6 octahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Ba–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent UO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (1.91 Å) and four longer (2.22 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Ba2+, and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Ba2+, and one U6+ atom.
DOI: 10.17188/1682931
title: Materials Data on WI4 by Materials Project

description: W3I10(I)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of eight iodine molecules and four W3I10 ribbons oriented in the (1, 0, 0) direction. In each W3I10 ribbon, there are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.91 Å. In the second W4+ site, W4+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.79–2.91 Å. In the third W4+ site, W4+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.89 Å. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two W4+ atoms. In the second I1- site, I1- is bonded in a 12-coordinate geometry to two W4+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.82 Å. In the fourth I1- site, I1- is bonded in a 12-coordinate geometry to two W4+ atoms. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent W4+ atoms. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one W4+ and one I1- atom. The I–I bond length is 3.16 Å. In the seventh I1- site, I1- is bonded in a 12-coordinate geometry to two W4+ atoms. In the eighth I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent W4+ atoms. In the ninth I1- site, I1- is bonded in a 12-coordinate geometry to two W4+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two W4+ atoms. In the eleventh I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms.
DOI: 10.17188/1682932
title: Materials Data on ThUN2 by Materials Project

description: UThN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six N atoms to form UN6 octahedra that share corners with six equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent ThN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–N bond lengths are 2.52 Å. Th is bonded to six N atoms to form ThN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with four equivalent ThN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–N bond lengths are 2.52 Å. There are two inequivalent N sites. In the first N site, N is bonded to two equivalent U and four equivalent Th atoms to form a mixture of corner and edge-sharing NTh4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to four equivalent U and two equivalent Th atoms to form NTh2U4 octahedra that share corners with six equivalent NTh2U4 octahedra and edges with twelve NTh4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1682933
title: Materials Data on Rb3GeF7 by Materials Project

description: Rb3GeF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.80–3.14 Å. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with four equivalent GeF6 octahedra and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are two shorter (2.99 Å) and four longer (3.12 Å) Rb–F bond lengths. Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with four equivalent RbF6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Ge–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Ge4+ atom. In the third F1- site, F1- is bonded to six Rb1+ atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°.
DOI: 10.17188/1682934
title: Materials Data on Er3Ga8Au3 by Materials Project

description: Er3Au3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form distorted ErGa12 cuboctahedra that share edges with two equivalent AuEr4Ga4Au4 cuboctahedra and faces with two equivalent ErGa12 cuboctahedra. There are eight shorter (3.22 Å) and four longer (3.26 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four Au and ten Ga atoms. There are two shorter (3.16 Å) and two longer (3.32 Å) Er–Au bond lengths. There are eight shorter (3.10 Å) and two longer (3.39 Å) Er–Ga bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Er, four equivalent Au, and four equivalent Ga atoms to form distorted AuEr4Ga4Au4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent AuEr4Ga4Au4 cuboctahedra. All Au–Au bond lengths are 2.90 Å. All Au–Ga bond lengths are 2.78 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Au, and six Ga atoms. There are two shorter (2.61 Å) and four longer (2.84 Å) Au–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Er, three Au, and three equivalent Ga atoms. There are two shorter (2.63 Å) and one longer (2.66 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Au, and four Ga atoms. The Ga–Ga bond length is 2.48 Å.
DOI: 10.17188/1682936
title: Materials Data on Mn3BPO10 by Materials Project

description: Mn3BPO10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.84–2.35 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.18 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one B3+ atom.
DOI: 10.17188/1682938
title: Materials Data on Sr3Ca5Mn8O21 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: 10.17188/1682939
title: Materials Data on WOF4 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: 10.17188/1682941
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are three shorter (2.14 Å) and three longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.16 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li–O bond lengths are 2.18 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.04 Å) and three longer (2.05 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are three shorter (2.02 Å) and three longer (2.03 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1682942
title: Materials Data on CrSnSbO6 by Materials Project

description: CrSnSbO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. All Cr–O bond lengths are 2.03 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.07 Å) and four longer (2.09 Å) Sn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Sn4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cr3+, one Sn4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Sn4+, and one Sb5+ atom.
DOI: 10.17188/1682943
title: Materials Data on Ta2ReTc by Materials Project

description: Ta2ReTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReTc ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Tc atom. The Ta–Re bond length is 2.33 Å. The Ta–Tc bond length is 2.27 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Tc is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1682944
title: Materials Data on AuI2 by Materials Project

description: AuI2 crystallizes in the tetragonal P4_2/mmc space group. The structure is two-dimensional and consists of two AuI2 sheets oriented in the (0, 0, 1) direction. Au2+ is bonded to four equivalent I1- atoms to form corner-sharing AuI4 tetrahedra. All Au–I bond lengths are 2.74 Å. I1- is bonded in a water-like geometry to two equivalent Au2+ atoms.
DOI: 10.17188/1682945
title: Materials Data on Li2Co4O7F 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: 10.17188/1682946
title: Materials Data on Sr3Fe2Cu2Se2O5 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