cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1693125
title: Materials Data on MnH20C22(N5O3)2 by Materials Project

description: MnC6H8(N4O3)2(C)4(CH)8(C2NH2)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of eight methane molecules, sixteen methane molecules, four n-methyl methanimine molecules, and two MnC6H8(N4O3)2 clusters. In each MnC6H8(N4O3)2 cluster, Mn2+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are a spread of Mn–N bond distances ranging from 2.20–2.38 Å. Both Mn–O bond lengths are 2.26 Å. There are three inequivalent C+0.91+ sites. In the first C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C+0.91+ site, C+0.91+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the third C+0.91+ site, C+0.91+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C+0.91+ and one N3- atom. The N–N bond length is 1.39 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent C+0.91+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent C+0.91+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C+0.91+ atom. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.91+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.91+ atom. 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 single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1693126
title: Materials Data on Li4Be3As3BrO12 by Materials Project

description: Li4Be3As3O12Br crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one Br1- atom to form LiBrO3 tetrahedra that share corners with three equivalent LiBrO3 tetrahedra, corners with three equivalent BeO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. All Li–O bond lengths are 1.99 Å. The Li–Br bond length is 2.63 Å. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent AsO4 tetrahedra. All Be–O bond lengths are 1.64 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent BeO4 tetrahedra. All As–O bond lengths are 1.72 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Be2+, and one As5+ atom. Br1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1693127
title: Materials Data on KBa(AgTe2)2 by Materials Project

description: KBa(AgTe2)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.60 Å) and four longer (3.74 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.60 Å) and four longer (3.74 Å) K–Te bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.54 Å) and four longer (3.64 Å) Ba–Te bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.54 Å) and four longer (3.64 Å) Ba–Te bond lengths. Ag2+ is bonded to four Te+1.75- atoms to form a mixture of edge and corner-sharing AgTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (3.01 Å) Ag–Te bond lengths. There are eight inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.25 Å. In the second Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ag2+ atoms. In the fourth Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ag2+ atoms. In the fifth Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.25 Å. In the sixth Te+1.75- site, Te+1.75- is bonded in a distorted body-centered cubic geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Te+1.75- atoms. In the seventh Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ag2+ atoms. All Te–Ag bond lengths are 2.86 Å. In the eighth Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ag2+ atoms. All Te–Ag bond lengths are 3.01 Å.
DOI: 10.17188/1693128
title: Materials Data on Al2Si2H4O9 by Materials Project

description: Al2Si2O5(OH)4 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Al2Si2O5(OH)4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom.
DOI: 10.17188/1693129
title: Materials Data on MnO2 by Materials Project

description: MnO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight manganese hydroxide (mn(oh)2) molecules. Mn4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.68 Å. O2- is bonded in a single-bond geometry to one Mn4+ atom.
DOI: 10.17188/1693130
title: Materials Data on Na2FeO3 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: 10.17188/1693131
title: Materials Data on Dy2Nb2Fe15 by Materials Project

description: Dy2Nb2Fe15 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 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.93–3.28 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Nb and eighteen Fe atoms. Both Dy–Nb bond lengths are 2.96 Å. There are a spread of Dy–Fe bond distances ranging from 2.98–3.25 Å. Nb is bonded in a 3-coordinate geometry to one Dy, one Nb, and twelve Fe atoms. The Nb–Nb bond length is 2.58 Å. There are a spread of Nb–Fe bond distances ranging from 2.60–2.91 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, two equivalent Nb, and eight Fe atoms to form distorted FeDy2Nb2Fe8 cuboctahedra that share corners with twenty-two FeDy2Nb2Fe8 cuboctahedra, edges with ten FeDy3NbFe8 cuboctahedra, and faces with eighteen FeDy2Nb2Fe8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.51 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to two Dy, two equivalent Nb, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeDy2Nb2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.66 Å. In the third Fe site, Fe is bonded to three Dy, one Nb, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeDy3NbFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å.
DOI: 10.17188/1693132
title: Materials Data on CoHO2 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: 10.17188/1693133
title: Materials Data on Rb2FeHgF6 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: 10.17188/1693134
title: Materials Data on Ti2MnGa by Materials Project

description: Ti2MnGa crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ga atoms. All Ti–Ti bond lengths are 2.70 Å. All Ti–Ga bond lengths are 2.70 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, four equivalent Mn, and six equivalent Ga atoms. All Ti–Mn bond lengths are 2.70 Å. All Ti–Ga bond lengths are 3.11 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.70 Å. Ga is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Mn atoms.
DOI: 10.17188/1693135
title: Materials Data on Ga3Si by Materials Project

description: Ga3Si is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga is bonded to eight equivalent Ga and four equivalent Si atoms to form GaGa8Si4 cuboctahedra that share corners with twelve equivalent GaGa8Si4 cuboctahedra, edges with eight equivalent SiGa12 cuboctahedra, edges with sixteen equivalent GaGa8Si4 cuboctahedra, faces with four equivalent SiGa12 cuboctahedra, and faces with fourteen equivalent GaGa8Si4 cuboctahedra. All Ga–Ga bond lengths are 2.92 Å. All Ga–Si bond lengths are 2.92 Å. Si is bonded to twelve equivalent Ga atoms to form SiGa12 cuboctahedra that share corners with twelve equivalent SiGa12 cuboctahedra, edges with twenty-four equivalent GaGa8Si4 cuboctahedra, faces with six equivalent SiGa12 cuboctahedra, and faces with twelve equivalent GaGa8Si4 cuboctahedra.
DOI: 10.17188/1693136
title: Materials Data on Ba4PrTm(Cu3O7)2 by Materials Project

description: Ba4TmPr(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.10 Å. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.41 Å) Tm–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Pr–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.24 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.33 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1693137
title: Materials Data on K3Y by Materials Project

description: K3Y is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Y atoms. All K–K bond lengths are 4.22 Å. All K–Y bond lengths are 4.22 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Y is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1693138
title: Materials Data on BaEr2Si3O10 by Materials Project

description: BaEr2Si3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.06 Å. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ErO6 octahedra. There are a spread of Er–O bond distances ranging from 2.19–2.36 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ErO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ErO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Er3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Er3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Er3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Er3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Si4+ atom.
DOI: 10.17188/1693139
title: Materials Data on ZrGeN2 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: 10.17188/1693140
title: Materials Data on LiZrPd2 by Materials Project

description: LiZrPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiZrPd2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pd atoms. Both Li–Pd bond lengths are 2.64 Å. Zr is bonded in a linear geometry to two equivalent Pd atoms. Both Zr–Pd bond lengths are 2.35 Å. Pd is bonded in a linear geometry to one Li and one Zr atom.
DOI: 10.17188/1693141
title: Materials Data on CsTiMnOF5 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: 10.17188/1693142
title: Materials Data on LiMgHg2 by Materials Project

description: LiMgHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMgHg2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.75 Å. Mg is bonded in a linear geometry to two equivalent Hg atoms. Both Mg–Hg bond lengths are 2.99 Å. Hg is bonded in a linear geometry to one Li and one Mg atom.
DOI: 10.17188/1693143
title: Materials Data on V3OF11 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: 10.17188/1693144
title: Materials Data on Li3Ti3VO8 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: 10.17188/1693145
title: Materials Data on Sr7W4O19 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: 10.17188/1693146
title: Materials Data on MnSe2O5 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: 10.17188/1693147
title: Materials Data on ZnC2(Br2N3)2 by Materials Project

description: Zn(CN3)2(Br)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four diaziridinimine molecules, eight hydrobromic acid molecules, and two zinc dust molecules.