cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655114
title: Materials Data on Rb4MgH12(SeO3)8 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: 10.17188/1655115
title: Materials Data on Mo2H13CN3O13 by Materials Project

description: Mo2CHO13(NH4)3 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of twelve ammonium molecules and four Mo2CHO13 clusters. In each Mo2CHO13 cluster, Mo6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom.
DOI: 10.17188/1655116
title: Materials Data on ErCu4Ag by Materials Project

description: ErCu4Ag crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Ag and twelve equivalent Cu atoms. All Er–Ag bond lengths are 3.08 Å. All Er–Cu bond lengths are 2.95 Å. Ag is bonded in a 4-coordinate geometry to four equivalent Er and twelve equivalent Cu atoms. All Ag–Cu bond lengths are 2.95 Å. Cu is bonded to three equivalent Er, three equivalent Ag, and six equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CuEr3Cu6Ag3 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Cu–Cu bond lengths.
DOI: 10.17188/1655117
title: Materials Data on Cs3Yb by Materials Project

description: Cs3Yb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cs and four equivalent Yb atoms to form CsCs8Yb4 cuboctahedra that share corners with twelve equivalent CsCs8Yb4 cuboctahedra, edges with eight equivalent YbCs12 cuboctahedra, edges with sixteen equivalent CsCs8Yb4 cuboctahedra, faces with four equivalent YbCs12 cuboctahedra, and faces with fourteen equivalent CsCs8Yb4 cuboctahedra. All Cs–Cs bond lengths are 5.03 Å. All Cs–Yb bond lengths are 5.03 Å. Yb is bonded to twelve equivalent Cs atoms to form YbCs12 cuboctahedra that share corners with twelve equivalent YbCs12 cuboctahedra, edges with twenty-four equivalent CsCs8Yb4 cuboctahedra, faces with six equivalent YbCs12 cuboctahedra, and faces with twelve equivalent CsCs8Yb4 cuboctahedra.
DOI: 10.17188/1655118
title: Materials Data on Zr5S8 by Materials Project

description: Zr5S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent ZrS4 tetrahedra and edges with six equivalent ZrS6 octahedra. There are three shorter (2.54 Å) and three longer (2.74 Å) Zr–S bond lengths. In the second Zr+3.20+ site, Zr+3.20+ is bonded to four equivalent S2- atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Zr–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Zr+3.20+ atoms. In the second S2- site, S2- is bonded to four Zr+3.20+ atoms to form a mixture of distorted corner and edge-sharing SZr4 tetrahedra.
DOI: 10.17188/1655119
title: Materials Data on Y(BC)2 by Materials Project

description: YB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Y–B bond lengths are 2.74 Å. All Y–C bond lengths are 2.69 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Y and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Y and three equivalent B atoms.
DOI: 10.17188/1655120
title: Materials Data on CePm3 by Materials Project

description: Pm3Ce is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to eight equivalent Pm and four equivalent Ce atoms to form PmCe4Pm8 cuboctahedra that share corners with four equivalent CePm12 cuboctahedra, corners with fourteen equivalent PmCe4Pm8 cuboctahedra, edges with six equivalent CePm12 cuboctahedra, edges with twelve equivalent PmCe4Pm8 cuboctahedra, faces with four equivalent CePm12 cuboctahedra, and faces with sixteen equivalent PmCe4Pm8 cuboctahedra. There are two shorter (3.66 Å) and six longer (3.67 Å) Pm–Pm bond lengths. There are two shorter (3.66 Å) and two longer (3.67 Å) Pm–Ce bond lengths. Ce is bonded to twelve equivalent Pm atoms to form CePm12 cuboctahedra that share corners with six equivalent CePm12 cuboctahedra, corners with twelve equivalent PmCe4Pm8 cuboctahedra, edges with eighteen equivalent PmCe4Pm8 cuboctahedra, faces with eight equivalent CePm12 cuboctahedra, and faces with twelve equivalent PmCe4Pm8 cuboctahedra.
DOI: 10.17188/1655121
title: Materials Data on Ca3AlFe(SiO4)3 by Materials Project

description: Ca3FeAl(SiO4)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.53 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.96 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1655123
title: Materials Data on Li3SbS3 by Materials Project

description: Li3SbS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, corners with three equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.52–2.80 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with five equivalent LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.60 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted SLi4Sb trigonal bipyramids that share corners with two equivalent SLi5Sb pentagonal pyramids, corners with four equivalent SLi4Sb square pyramids, corners with two equivalent SLi4Sb trigonal bipyramids, edges with three equivalent SLi5Sb pentagonal pyramids, and an edgeedge with one SLi4Sb square pyramid. In the second S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form distorted SLi5Sb pentagonal pyramids that share corners with four equivalent SLi5Sb pentagonal pyramids, corners with three equivalent SLi4Sb square pyramids, corners with two equivalent SLi4Sb trigonal bipyramids, edges with two equivalent SLi4Sb square pyramids, and edges with three equivalent SLi4Sb trigonal bipyramids. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted SLi4Sb square pyramids that share corners with three equivalent SLi5Sb pentagonal pyramids, corners with two equivalent SLi4Sb square pyramids, corners with four equivalent SLi4Sb trigonal bipyramids, edges with two equivalent SLi5Sb pentagonal pyramids, and an edgeedge with one SLi4Sb trigonal bipyramid.
DOI: 10.17188/1655125
title: Materials Data on Sr(BiPd)2 by Materials Project

description: SrPd2Bi2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr is bonded in a 4-coordinate geometry to eight Pd and eight Bi atoms. There are four shorter (3.58 Å) and four longer (3.77 Å) Sr–Pd bond lengths. There are four shorter (3.72 Å) and four longer (3.75 Å) Sr–Bi bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Sr and five Bi atoms. There are one shorter (2.73 Å) and four longer (2.83 Å) Pd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Pd atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to four equivalent Sr and five Pd atoms.
DOI: 10.17188/1655126
title: Materials Data on Cs2AgAsCl6 by Materials Project

description: Cs2AgAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 3.74 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.75 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.53 Å. Cl1- is bonded to four equivalent Cs1+, one Ag1+, and one As3+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs4AgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1655127
title: Materials Data on Fe4CuNiO8 by Materials Project

description: Fe4NiCuO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.08 Å) and two longer (2.13 Å) Ni–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.27 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Cu2+ atom.
DOI: 10.17188/1655128
title: Materials Data on Li2WO12 by Materials Project

description: Li2WO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.61 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. W is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of W–O bond distances ranging from 1.77–2.13 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li, one W, and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 4-coordinate geometry to two Li, one W, and one O atom. The O–O bond length is 1.50 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the fourth O site, O is bonded in an L-shaped geometry to one Li and one W atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one O atom. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to two Li and one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one Li, one W, and one O atom. The O–O bond length is 1.45 Å. In the ninth O site, O is bonded in an L-shaped geometry to one Li and one O atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one W and one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one W and one O atom.
DOI: 10.17188/1655129
title: Materials Data on Mn2OF3 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: 10.17188/1655130
title: Materials Data on ZrCrCuS4 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: 10.17188/1655131
title: Materials Data on Rb2CuMoI6 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: 10.17188/1655132
title: Materials Data on CsMg14C by Materials Project

description: CsMg14C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent C atoms to form CsMg10C2 cuboctahedra that share corners with six equivalent CsMg10C2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.32–3.46 Å. Both Cs–C bond lengths are 3.47 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CsMg10C2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.45 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CsMg10C2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.36 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Cs, two equivalent Mg, and one C atom. Both Mg–Mg bond lengths are 3.23 Å. The Mg–C bond length is 2.14 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CsMg10C2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.37 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Cs and five Mg atoms. There are one shorter (3.33 Å) and one longer (3.36 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to one Cs and five Mg atoms. Both Mg–Mg bond lengths are 3.16 Å. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. C is bonded in an L-shaped geometry to two equivalent Cs and two equivalent Mg atoms.
DOI: 10.17188/1655133
title: Materials Data on Cr(InS2)2 by Materials Project

description: Cr(InS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr2+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cr–S bond lengths are 2.39 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent CrS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.66 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Cr2+ and three equivalent In3+ atoms.
DOI: 10.17188/1655134
title: Materials Data on Li2AgPb by Materials Project

description: Li2AgPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Pb atoms. All Li–Ag bond lengths are 2.89 Å. All Li–Pb bond lengths are 2.89 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1655135
title: Materials Data on K2NaIrF6 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: 10.17188/1655136
title: Materials Data on Yb3Re by Materials Project

description: Yb3Re crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to four equivalent Re atoms. There are two shorter (3.09 Å) and two longer (3.38 Å) Yb–Re bond lengths. Re is bonded to twelve equivalent Yb atoms to form a mixture of corner and face-sharing ReYb12 cuboctahedra.
DOI: 10.17188/1655137
title: Materials Data on AgH3CN2 by Materials Project

description: AgCN2H3 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AgCN2H3 clusters. Ag1+ is bonded in a linear geometry to one C2+ and one N3- atom. The Ag–C bond length is 2.03 Å. The Ag–N bond length is 2.14 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C2+ atom. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1655138
title: Materials Data on TlHgPb2 by Materials Project

description: HgTlPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgTlPb2 ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent Pb atoms. Both Hg–Pb bond lengths are 2.91 Å. Tl is bonded in a linear geometry to two equivalent Pb atoms. Both Tl–Pb bond lengths are 2.84 Å. Pb is bonded in a linear geometry to one Hg and one Tl atom.