cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677076
title: Materials Data on H5S2NO7 by Materials Project

description: NH4HS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two HS2O7 clusters. In each HS2O7 cluster, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.61 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S2+ atoms.
DOI: 10.17188/1677077
title: Materials Data on ErB2Ru by Materials Project

description: ErRuB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Er–B bond distances ranging from 2.61–2.95 Å. Ru3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are two shorter (2.24 Å) and four longer (2.27 Å) Ru–B bond lengths. B3- is bonded in a 9-coordinate geometry to four equivalent Er3+, three equivalent Ru3+, and two equivalent B3- atoms. There is one shorter (1.76 Å) and one longer (1.86 Å) B–B bond length.
DOI: 10.17188/1677078
title: Materials Data on Co7NiP4 by Materials Project

description: Co7NiP4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Co+1.43+ sites. In the first Co+1.43+ site, Co+1.43+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.13–2.21 Å. In the second Co+1.43+ site, Co+1.43+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. In the third Co+1.43+ site, Co+1.43+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight CoP4 tetrahedra, corners with six CoP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with two CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.15–2.23 Å. In the fourth Co+1.43+ site, Co+1.43+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight CoP4 tetrahedra, corners with six CoP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with two CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. In the fifth Co+1.43+ site, Co+1.43+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.25–2.52 Å. In the sixth Co+1.43+ site, Co+1.43+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with six CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.27–2.53 Å. In the seventh Co+1.43+ site, Co+1.43+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with six CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.25–2.53 Å. Ni2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.58 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.43+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to eight Co+1.43+ and one Ni2+ atom. In the third P3- site, P3- is bonded in a 9-coordinate geometry to seven Co+1.43+ and two equivalent Ni2+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to seven Co+1.43+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1677080
title: Materials Data on Na6Ni2C4SO16 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: 10.17188/1677081
title: Materials Data on TaFeSi by Materials Project

description: TaFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to six equivalent Fe and five equivalent Si atoms. There are a spread of Ta–Fe bond distances ranging from 2.74–2.92 Å. There are four shorter (2.65 Å) and one longer (2.66 Å) Ta–Si bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent Ta and four equivalent Si atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.37 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Fe atoms.
DOI: 10.17188/1677082
title: Materials Data on CaZn3 by Materials Project

description: CaZn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to fourteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 2.93–3.51 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to six equivalent Ca and eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.93 Å. In the second Zn site, Zn is bonded to four equivalent Ca and four equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnCa4Zn4 tetrahedra.
DOI: 10.17188/1677083
title: Materials Data on Li4V3CrO8 by Materials Project

description: Li4V3CrO8 is alpha Po-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.05 Å) and two longer (2.07 Å) V–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve equivalent OLi3V2Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent V3+, and one Cr3+ atom to form OLi3V2Cr octahedra that share corners with six equivalent OLi3V2Cr octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1677084
title: Materials Data on Ba2MnMoO6 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: 10.17188/1677085
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.13 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.03 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.45 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are three shorter (2.51 Å) and one longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded to four equivalent Mg and three Si atoms to form a mixture of distorted edge and corner-sharing SiMg4Si3 pentagonal bipyramids. The Si–Si bond length is 2.40 Å. In the fourth Si site, Si is bonded to four equivalent Mg and four Si atoms to form a mixture of distorted face, edge, and corner-sharing SiMg4Si4 hexagonal bipyramids.
DOI: 10.17188/1677086
title: Materials Data on NdTm by Materials Project

description: TmNd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded to six equivalent Tm and six equivalent Nd atoms to form TmNd6Tm6 cuboctahedra that share corners with eighteen equivalent TmNd6Tm6 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with twelve equivalent NdNd6Tm6 cuboctahedra, faces with eight equivalent TmNd6Tm6 cuboctahedra, and faces with twelve equivalent NdNd6Tm6 cuboctahedra. All Tm–Tm bond lengths are 3.62 Å. All Tm–Nd bond lengths are 3.59 Å. Nd is bonded to six equivalent Tm and six equivalent Nd atoms to form NdNd6Tm6 cuboctahedra that share corners with eighteen equivalent NdNd6Tm6 cuboctahedra, edges with six equivalent NdNd6Tm6 cuboctahedra, edges with twelve equivalent TmNd6Tm6 cuboctahedra, faces with eight equivalent NdNd6Tm6 cuboctahedra, and faces with twelve equivalent TmNd6Tm6 cuboctahedra. All Nd–Nd bond lengths are 3.62 Å.
DOI: 10.17188/1677087
title: Materials Data on Na3CaAl3Si3SO16 by Materials Project

description: Na3CaAl3Si3SO16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Na–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.59 Å) Ca–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1677088
title: Materials Data on VFe3Si4 by Materials Project

description: VFe3Si4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V2+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of V–Si bond distances ranging from 2.39–2.55 Å. Fe2+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of Fe–Si bond distances ranging from 2.27–2.56 Å. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 7-coordinate geometry to one V2+ and six equivalent Fe2+ atoms. In the second Si2- site, Si2- is bonded in a 7-coordinate geometry to two equivalent V2+ and five equivalent Fe2+ atoms.
DOI: 10.17188/1677089
title: Materials Data on Lu5Ge3 by Materials Project

description: Lu5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Lu–Ge bond lengths are 2.99 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.85–3.35 Å. Ge is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1677090
title: Materials Data on NaAlO3 by Materials Project

description: NaAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Na–O bond lengths are 2.65 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.88 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Al atoms.
DOI: 10.17188/1677091
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: 10.17188/1677092
title: Materials Data on CrTeN 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: 10.17188/1677093
title: Materials Data on Li4Cr3(FeO4)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: 10.17188/1677094
title: Materials Data on MnPO4 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: 10.17188/1677096
title: Materials Data on CsY(MoO4)2 by Materials Project

description: CsY(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.17 Å) and four longer (3.38 Å) Cs–O bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.50 Å) Y–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Y3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1677099
title: Materials Data on NaNi2O3 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: 10.17188/1677100
title: Materials Data on K2WC2O9 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: 10.17188/1677101
title: Materials Data on K3Na by Materials Project

description: K3Na crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. There are a spread of K–K bond distances ranging from 4.39–4.66 Å. Both K–Na bond lengths are 4.36 Å. In the second K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. There are a spread of K–K bond distances ranging from 4.39–4.66 Å. Both K–Na bond lengths are 4.36 Å. In the third K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. There are two shorter (4.39 Å) and two longer (4.66 Å) K–K bond lengths. Both K–Na bond lengths are 4.36 Å. In the fourth K site, K is bonded in a 12-coordinate geometry to eight K and two equivalent Na atoms. Both K–Na bond lengths are 4.36 Å. Na is bonded in a 12-coordinate geometry to six K atoms.
DOI: 10.17188/1677102
title: Materials Data on Ti2FeRu by Materials Project

description: Ti2RuFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2RuFe ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Ru and one Fe atom. The Ti–Ru bond length is 2.19 Å. The Ti–Fe bond length is 2.26 Å. Ru is bonded in a linear geometry to two equivalent Ti atoms. Fe is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1677103
title: Materials Data on MgIn2 by Materials Project

description: MgIn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with nine equivalent MgMg3In9 cuboctahedra, corners with nine equivalent InMg6In6 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with five equivalent MgMg3In9 cuboctahedra, and faces with fifteen InMg4In8 cuboctahedra. All Mg–Mg bond lengths are 3.33 Å. There are six shorter (3.25 Å) and three longer (3.33 Å) Mg–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen equivalent InMg4In8 cuboctahedra, edges with eight equivalent MgMg3In9 cuboctahedra, edges with ten InMg4In8 cuboctahedra, faces with eight equivalent MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are six shorter (3.29 Å) and two longer (3.40 Å) In–In bond lengths. In the second In site, In is bonded to six equivalent Mg and six In atoms to form InMg6In6 cuboctahedra that share corners with eighteen equivalent MgMg3In9 cuboctahedra, edges with eighteen InMg4In8 cuboctahedra, faces with six equivalent MgMg3In9 cuboctahedra, and faces with fourteen InMg4In8 cuboctahedra. All In–In bond lengths are 3.29 Å. In the third In site, In is bonded to four equivalent Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight equivalent MgMg3In9 cuboctahedra, edges with ten InMg6In6 cuboctahedra, faces with eight equivalent MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are two shorter (3.29 Å) and one longer (3.40 Å) In–In bond lengths.
DOI: 10.17188/1677104
title: Materials Data on LiBe2Rh by Materials Project

description: LiBe2Rh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiBe2Rh ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Be atoms. Both Li–Be bond lengths are 2.52 Å. Be is bonded in a linear geometry to one Li and one Rh atom. The Be–Rh bond length is 2.01 Å. Rh is bonded in a linear geometry to two equivalent Be atoms.