cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734319
title: Materials Data on CsH2F3 by Materials Project

description: CsH2F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two H1+ and eight F1- atoms. There are one shorter (3.13 Å) and one longer (3.25 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.01–3.30 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.04 Å) and one longer (1.30 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.34 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.03 Å) and one longer (1.30 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.33 Å) H–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two H1+ atoms.
DOI: 10.17188/1734320
title: Materials Data on HfC by Materials Project

description: HfC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf4+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. All Hf–C bond lengths are 2.33 Å. C4- is bonded to six equivalent Hf4+ atoms to form a mixture of corner, edge, and face-sharing CHf6 octahedra. The corner-sharing octahedral tilt angles are 49°.
DOI: 10.17188/1734321
title: Materials Data on Si2BiO6 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: 10.17188/1734323
title: Materials Data on Pm(Mg4Al3)4 by Materials Project

description: Pm(Mg4Al3)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Pm, and six equivalent Al atoms. The Mg–Pm bond length is 3.30 Å. All Mg–Al bond lengths are 3.20 Å. Pm is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Pm–Al bond lengths are 3.25 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Pm, and three equivalent Al atoms. There are one shorter (2.74 Å) and two longer (2.80 Å) Al–Al bond lengths.
DOI: 10.17188/1734324
title: Materials Data on NaFeBP2H3O10 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: 10.17188/1734325
title: Materials Data on Cs2CeN5O17 by Materials Project

description: Cs2CeN5O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.72 Å. Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.68 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to one Cs, one Ce, and one N atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cs, one Ce, and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Ce, and one N atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Cs, one Ce, and one N atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one Ce atom.
DOI: 10.17188/1734327
title: Materials Data on Nd(BOs)2 by Materials Project

description: Nd(OsB)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent Os+1.50- atoms. All Nd–Os bond lengths are 3.05 Å. Os+1.50- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and four equivalent B atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Os–B bond lengths. B is bonded to four equivalent Os+1.50- atoms to form a mixture of distorted edge and corner-sharing BOs4 trigonal pyramids.
DOI: 10.17188/1734328
title: Materials Data on Cr3N2 by Materials Project

description: Cr3N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five N3- atoms to form distorted CrN5 trigonal bipyramids that share corners with five equivalent CrN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with two equivalent CrN5 trigonal bipyramids. There are a spread of Cr–N bond distances ranging from 2.02–2.07 Å. In the second Cr2+ site, Cr2+ is bonded to four N3- atoms to form distorted CrN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with five equivalent CrN5 trigonal bipyramids, edges with two equivalent CrN4 tetrahedra, and an edgeedge with one CrN5 trigonal bipyramid. There are two shorter (1.96 Å) and two longer (2.04 Å) Cr–N bond lengths. In the third Cr2+ site, Cr2+ is bonded in a 3-coordinate geometry to three N3- atoms. There is two shorter (1.96 Å) and one longer (1.97 Å) Cr–N bond length. In the fourth Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.92–2.13 Å. In the fifth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cr–N bond lengths are 1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to six Cr2+ atoms. In the second N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of distorted corner and edge-sharing NCr6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–64°. In the third N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of corner and edge-sharing NCr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1734329
title: Materials Data on Cs6U2(Cu4S5)3 by Materials Project

description: Cs6U2(Cu4S5)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.42–3.72 Å. U6+ is bonded in an octahedral geometry to six equivalent S2- atoms. All U–S bond lengths are 2.61 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, one U6+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.
DOI: 10.17188/1734330
title: Materials Data on Mn12O7F17 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: 10.17188/1734331
title: Materials Data on Li4V3O8 by Materials Project

description: Li4V3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Li–O bond lengths are 2.22 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is one shorter (1.88 Å) and three longer (2.10 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. All Li–O bond lengths are 2.05 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is one shorter (1.90 Å) and three longer (2.09 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Li–O bond lengths are 2.21 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share edges with four LiO6 octahedra and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with nine equivalent OLi3V2 trigonal bipyramids, corners with three equivalent OLiV3 trigonal pyramids, and edges with three equivalent OLi3V2 trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 trigonal bipyramids that share corners with six OLi3V2 trigonal bipyramids, corners with three equivalent OLiV3 trigonal pyramids, edges with six OLi3V2 trigonal bipyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with nine equivalent OLi3V2 trigonal bipyramids, corners with three equivalent OLiV3 trigonal pyramids, and edges with three equivalent OLi3V2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 trigonal bipyramids that share corners with six OLi3V2 trigonal bipyramids, corners with three equivalent OLiV3 trigonal pyramids, edges with six OLi3V2 trigonal bipyramids, and an edgeedge with one OLiV3 trigonal pyramid.
DOI: 10.17188/1734332
title: Materials Data on LiNbO2F by Materials Project

description: LiNbO2F is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. There are one shorter (2.06 Å) and one longer (2.63 Å) Li–F bond lengths. Nb4+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.98–2.10 Å. There are one shorter (2.15 Å) and one longer (2.21 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Nb4+ atoms. F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two equivalent Nb4+ atoms.
DOI: 10.17188/1734333
title: Materials Data on Pr2ThS5 by Materials Project

description: ThPr2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.73–2.92 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.12 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Pr3+ atoms to form distorted SPr2Th2 trigonal pyramids that share corners with six SPr4Th square pyramids, corners with two equivalent SPr4Th trigonal bipyramids, corners with six equivalent SPr2Th2 trigonal pyramids, edges with three SPr4Th square pyramids, edges with two equivalent SPr4Th trigonal bipyramids, and an edgeedge with one SPr2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent Pr3+ atoms to form distorted SPr4Th trigonal bipyramids that share corners with six SPr4Th square pyramids, corners with four equivalent SPr4Th trigonal bipyramids, corners with four equivalent SPr2Th2 trigonal pyramids, edges with six SPr4Th square pyramids, and edges with four equivalent SPr2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent Pr3+ atoms to form SPr4Th square pyramids that share corners with four equivalent SPr4Th square pyramids, corners with five equivalent SPr4Th trigonal bipyramids, corners with eight equivalent SPr2Th2 trigonal pyramids, edges with three SPr4Th square pyramids, edges with two equivalent SPr4Th trigonal bipyramids, edges with two equivalent SPr2Th2 trigonal pyramids, and a faceface with one SPr4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent Pr3+ atoms to form distorted SPr4Th square pyramids that share corners with eight SPr4Th square pyramids, a cornercorner with one SPr4Th trigonal bipyramid, corners with four equivalent SPr2Th2 trigonal pyramids, an edgeedge with one SPr4Th square pyramid, edges with four equivalent SPr4Th trigonal bipyramids, edges with four equivalent SPr2Th2 trigonal pyramids, and a faceface with one SPr4Th square pyramid.
DOI: 10.17188/1734334
title: Materials Data on NaW2(Br3O)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: 10.17188/1734335
title: Materials Data on Eu3InO by Materials Project

description: (Eu3O)In is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded in a linear geometry to four equivalent In and two equivalent O atoms. All Eu–In bond lengths are 3.51 Å. Both Eu–O bond lengths are 2.48 Å. In is bonded to twelve equivalent Eu atoms to form InEu12 cuboctahedra that share corners with twelve equivalent InEu12 cuboctahedra, faces with six equivalent InEu12 cuboctahedra, and faces with eight equivalent OEu6 octahedra. O is bonded to six equivalent Eu atoms to form OEu6 octahedra that share corners with six equivalent OEu6 octahedra and faces with eight equivalent InEu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1734336
title: Materials Data on IrC3 by Materials Project

description: IrC3 is Covellite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to five C+1.33- atoms to form IrC5 square pyramids that share corners with four equivalent IrC5 square pyramids, corners with five CIr2C2 tetrahedra, and edges with two equivalent IrC5 square pyramids. There are a spread of Ir–C bond distances ranging from 2.01–2.13 Å. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal planar geometry to three C+1.33- atoms. There is two shorter (1.47 Å) and one longer (1.50 Å) C–C bond length. In the second C+1.33- site, C+1.33- is bonded to three equivalent Ir4+ and one C+1.33- atom to form CIr3C tetrahedra that share corners with two equivalent IrC5 square pyramids, corners with ten CIr2C2 tetrahedra, and an edgeedge with one CIr2C2 tetrahedra. The C–C bond length is 1.47 Å. In the third C+1.33- site, C+1.33- is bonded to two equivalent Ir4+ and two C+1.33- atoms to form CIr2C2 tetrahedra that share corners with three equivalent IrC5 square pyramids, corners with six CIr3C tetrahedra, and an edgeedge with one CIr3C tetrahedra.
DOI: 10.17188/1734337
title: Materials Data on Mg(ClO6)2 by Materials Project

description: MgO10(ClO)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hypochlorous acid molecules and two MgO10 ribbons oriented in the (1, 0, 0) direction. In each MgO10 ribbon, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.41 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1734338
title: Materials Data on LaGaPt by Materials Project

description: LaPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Ga atoms. There are a spread of La–Pt bond distances ranging from 3.00–3.25 Å. There are a spread of La–Ga bond distances ranging from 3.18–3.42 Å. Pt is bonded in a 9-coordinate geometry to five equivalent La and four equivalent Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.71–2.75 Å. Ga is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Pt atoms.
DOI: 10.17188/1734339
title: Materials Data on Y2CdRu by Materials Project

description: Y2RuCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RuCd ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ru and one Cd atom. The Y–Ru bond length is 2.33 Å. The Y–Cd bond length is 3.49 Å. Ru is bonded in a linear geometry to two equivalent Y atoms. Cd is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1734340
title: Materials Data on Mg2Ni by Materials Project

description: Mg2Ni crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ni atoms to form a mixture of edge and corner-sharing MgNi4 tetrahedra. There are a spread of Mg–Ni bond distances ranging from 2.60–2.66 Å. In the second Mg site, Mg is bonded to four Ni atoms to form a mixture of edge and corner-sharing MgNi4 tetrahedra. There are a spread of Mg–Ni bond distances ranging from 2.60–2.66 Å. In the third Mg site, Mg is bonded to four Ni atoms to form a mixture of edge and corner-sharing MgNi4 tetrahedra. There are a spread of Mg–Ni bond distances ranging from 2.61–2.66 Å. In the fourth Mg site, Mg is bonded to four Ni atoms to form a mixture of edge and corner-sharing MgNi4 tetrahedra. There are a spread of Mg–Ni bond distances ranging from 2.62–2.66 Å. In the fifth Mg site, Mg is bonded to four Ni atoms to form a mixture of edge and corner-sharing MgNi4 tetrahedra. There are a spread of Mg–Ni bond distances ranging from 2.59–2.68 Å. In the sixth Mg site, Mg is bonded to four Ni atoms to form a mixture of edge and corner-sharing MgNi4 tetrahedra. There are a spread of Mg–Ni bond distances ranging from 2.59–2.67 Å. In the seventh Mg site, Mg is bonded to four Ni atoms to form a mixture of distorted edge and corner-sharing MgNi4 tetrahedra. There are a spread of Mg–Ni bond distances ranging from 2.56–2.79 Å. In the eighth Mg site, Mg is bonded to four Ni atoms to form a mixture of distorted edge and corner-sharing MgNi4 tetrahedra. There are a spread of Mg–Ni bond distances ranging from 2.56–2.79 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Mg atoms. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Mg atoms. In the third Ni site, Ni is bonded in a body-centered cubic geometry to eight Mg atoms. In the fourth Ni site, Ni is bonded in a body-centered cubic geometry to eight Mg atoms.