cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655874
title: Materials Data on ZrMn2H12(O3F4)2 by Materials Project

description: ZrMn2H12(O3F4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ZrMn2H12(O3F4)2 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.17 Å. Mn2+ is bonded to three O2- and four F1- atoms to form distorted corner-sharing MnO3F4 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. There are a spread of Mn–F bond distances ranging from 2.23–2.55 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Zr4+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1655875
title: Materials Data on Tb3Co2Si3 by Materials Project

description: Tb3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to five Si4- atoms to form TbSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent TbSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are four shorter (2.88 Å) and one longer (3.24 Å) Tb–Si bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.95–3.27 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent TbSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent TbSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.33–2.63 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tb3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.81 Å.
DOI: 10.17188/1655876
title: Materials Data on K2LiLuCl6 by Materials Project

description: K2LiLuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All K–Cl bond lengths are 3.63 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.57 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Lu3+ atom.
DOI: 10.17188/1655877
title: Materials Data on La2CoO4 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: 10.17188/1655878
title: Materials Data on Na2TeSe3 by Materials Project

description: Na2TeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Na–Se bond distances ranging from 3.02–3.51 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Na–Se bond distances ranging from 3.04–3.16 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.53–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Te4+ atom. In the second Se2- site, Se2- is bonded to four Na1+ and one Te4+ atom to form distorted SeNa4Te square pyramids that share a cornercorner with one SeNa5Te octahedra, corners with four equivalent SeNa4Te square pyramids, and edges with five equivalent SeNa5Te octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Se2- site, Se2- is bonded to five Na1+ and one Te4+ atom to form SeNa5Te octahedra that share corners with four equivalent SeNa5Te octahedra, a cornercorner with one SeNa4Te square pyramid, edges with two equivalent SeNa5Te octahedra, and edges with five equivalent SeNa4Te square pyramids. The corner-sharing octahedra tilt angles range from 3–8°.
DOI: 10.17188/1655881
title: Materials Data on Eu2Ge3Au by Materials Project

description: Eu2AuGe3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Eu is bonded to three equivalent Au and nine Ge atoms to form a mixture of face and edge-sharing EuGe9Au3 cuboctahedra. All Eu–Au bond lengths are 3.32 Å. There are three shorter (3.32 Å) and six longer (3.37 Å) Eu–Ge bond lengths. Au is bonded in a 3-coordinate geometry to six equivalent Eu and three equivalent Ge atoms. All Au–Ge bond lengths are 2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.53 Å. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent Eu and three equivalent Au atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Ge atoms.
DOI: 10.17188/1655882
title: Materials Data on Li3V3P8O29 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: 10.17188/1655883
title: Materials Data on Cu11PdN4 by Materials Project

description: PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.74 Å. Both Pd–N bond lengths are 1.90 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.54 Å. Both Cu–N bond lengths are 1.90 Å. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.71 Å. There is one shorter (1.81 Å) and one longer (1.93 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.64 Å. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a 8-coordinate geometry to one Pd and seven Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to two equivalent Cu atoms. In the second N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.
DOI: 10.17188/1655884
title: Materials Data on Li2(FeO2)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: 10.17188/1655885
title: Materials Data on Na3U6GaF30 by Materials Project

description: Na3U6GaF30 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.37 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent GaF6 octahedra. There are six shorter (2.62 Å) and six longer (2.67 Å) Na–F bond lengths. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.25–2.43 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. All Ga–F bond lengths are 1.91 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Ga3+ atom.
DOI: 10.17188/1655886
title: Materials Data on V2Cu3H6O11 by Materials Project

description: Cu3(OH)2V2O7(H2O)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight water molecules and one Cu3(OH)2V2O7 framework. In the Cu3(OH)2V2O7 framework, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.37 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two V5+ atoms.
DOI: 10.17188/1655887
title: Materials Data on TbFe2 by Materials Project

description: TbFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are nine shorter (3.04 Å) and three longer (3.05 Å) Tb–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Tb and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeTb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.57 Å. In the second Fe site, Fe is bonded to six equivalent Tb and six Fe atoms to form a mixture of corner, edge, and face-sharing FeTb6Fe6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.62 Å) Fe–Fe bond lengths.
DOI: 10.17188/1655888
title: Materials Data on KCe2FeO5 by Materials Project

description: KCe2FeO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.29 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to five O2- atoms to form distorted CeO5 trigonal bipyramids that share corners with four equivalent FeO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.16–2.37 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.84 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent CeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+, two Ce3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Ce3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Ce3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Ce3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Ce3+, and one Fe3+ atom.
DOI: 10.17188/1655889
title: Materials Data on Nd4Mg7Ge6 by Materials Project

description: Mg7Nd4Ge6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with four equivalent NdGe6 octahedra, corners with six MgGe4 tetrahedra, edges with two equivalent NdGe6 octahedra, and edges with four MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–58°. There are one shorter (2.69 Å) and three longer (2.88 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with two equivalent NdGe6 octahedra, corners with eight MgGe4 tetrahedra, edges with two equivalent NdGe6 octahedra, and edges with two MgGe4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mg–Ge bond distances ranging from 2.75–2.81 Å. In the third Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with three equivalent NdGe6 octahedra, corners with eight MgGe4 tetrahedra, edges with three equivalent NdGe6 octahedra, and edges with two equivalent MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mg–Ge bond distances ranging from 2.62–2.94 Å. In the fourth Mg site, Mg is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Mg–Ge bond lengths are 2.92 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.11–3.20 Å. In the second Nd site, Nd is bonded to six Ge atoms to form distorted NdGe6 octahedra that share corners with nine MgGe4 tetrahedra, edges with four equivalent NdGe6 octahedra, and edges with seven MgGe4 tetrahedra. There are a spread of Nd–Ge bond distances ranging from 3.09–3.38 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Nd atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three equivalent Nd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Nd atoms.
DOI: 10.17188/1655890
title: Materials Data on Hg5N3O11 by Materials Project

description: Hg4NO5HgNO3NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, two nitrooxymercury molecules, and two Hg4NO5 clusters. In each Hg4NO5 cluster, there are four inequivalent Hg+1.80+ sites. In the first Hg+1.80+ site, Hg+1.80+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.12 Å. In the second Hg+1.80+ site, Hg+1.80+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.12 Å. In the third Hg+1.80+ site, Hg+1.80+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.47 Å) Hg–O bond lengths. In the fourth Hg+1.80+ site, Hg+1.80+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.16–2.88 Å. N+4.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg+1.80+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg+1.80+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.80+ and one N+4.33+ atom.
DOI: 10.17188/1655891
title: Materials Data on Li2MnO2F 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: 10.17188/1655892
title: Materials Data on SmVO3 by Materials Project

description: SmVO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.74 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two V3+ atoms to form distorted corner-sharing OSm2V2 tetrahedra.