cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725457
title: Materials Data on Cs2RbInI6 by Materials Project

description: Cs2RbInI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent RbI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.56 Å. Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.50 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent RbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.95 Å. I1- is bonded in a linear geometry to four equivalent Cs1+, one Rb1+, and one In3+ atom.
DOI: 10.17188/1725458
title: Materials Data on LiCrBO3 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: 10.17188/1725459
title: Materials Data on BO2F3 by Materials Project

description: BF3O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boron trifluoride molecules and four hydrogen peroxide molecules.
DOI: 10.17188/1725464
title: Materials Data on Ho2MgTiO6 by Materials Project

description: MgHo2TiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are four shorter (2.09 Å) and two longer (2.11 Å) Mg–O bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.83 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Ho3+, and one Ti4+ atom to form distorted corner-sharing OHo2MgTi trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, three equivalent Ho3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Ho3+, and one Ti4+ atom.
DOI: 10.17188/1725465
title: Materials Data on Li7SbN4 by Materials Project

description: Li7SbN4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent SbN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.14 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two SbN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one SbN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.26 Å. In the third Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent SbN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four SbN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (2.10 Å) and three longer (2.23 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two equivalent SbN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one SbN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.24 Å) Li–N bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to four equivalent N3- atoms to form SbN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Sb–N bond lengths are 2.03 Å. In the second Sb5+ site, Sb5+ is bonded to four equivalent N3- atoms to form SbN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Sb–N bond lengths are 2.04 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Sb5+ atom. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Sb5+ atom.
DOI: 10.17188/1725466
title: Materials Data on Ce3Y(InAu2)4 by Materials Project

description: Ce3Y(Au2In)4 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight Au atoms. There are a spread of Ce–Au bond distances ranging from 3.06–3.11 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight Au atoms. There are two shorter (3.07 Å) and six longer (3.08 Å) Ce–Au bond lengths. Y is bonded in a body-centered cubic geometry to eight Au atoms. There are two shorter (3.03 Å) and six longer (3.06 Å) Y–Au bond lengths. There are eight inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Au–Ce bond lengths. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the second Au site, Au is bonded in a body-centered cubic geometry to one Ce, three equivalent Y, and four equivalent In atoms. The Au–Ce bond length is 3.11 Å. All Au–Y bond lengths are 3.06 Å. There are one shorter (2.86 Å) and three longer (3.15 Å) Au–In bond lengths. In the third Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Au–Ce bond lengths. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the fourth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the fifth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four In atoms. All Au–Ce bond lengths are 3.08 Å. There are one shorter (2.90 Å) and three longer (3.12 Å) Au–In bond lengths. In the sixth Au site, Au is bonded in a body-centered cubic geometry to one Ce, three equivalent Y, and four equivalent In atoms. There are one shorter (2.86 Å) and three longer (3.15 Å) Au–In bond lengths. In the seventh Au site, Au is bonded in a body-centered cubic geometry to three equivalent Ce, one Y, and four In atoms. There are one shorter (2.92 Å) and three longer (3.11 Å) Au–In bond lengths. In the eighth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four In atoms. There are one shorter (2.90 Å) and three longer (3.12 Å) Au–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to eight Au atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to eight Au atoms.
DOI: 10.17188/1725467
title: Materials Data on LiGd(WO4)2 by Materials Project

description: LiGd(WO4)2 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Li–O bond distances ranging from 2.09–2.48 Å. Gd3+ is bonded to six O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are four shorter (2.28 Å) and two longer (2.42 Å) Gd–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of W–O bond distances ranging from 1.83–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one W6+ atom.
DOI: 10.17188/1725468
title: Materials Data on H3CSO3 by Materials Project

description: CH3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CH3SO3 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S1- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S1- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted tetrahedral geometry to one C4+ and three O2- atoms. There is two shorter (1.44 Å) and one longer (1.67 Å) S–O bond length. In the second S1- site, S1- is bonded in a 4-coordinate geometry to one C4+ and three O2- atoms. There is two shorter (1.44 Å) and one longer (1.67 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S1- and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S1- and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S1- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S1- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S1- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S1- atom.
DOI: 10.17188/1725469
title: Materials Data on Cu2Sn2Pd by Materials Project

description: PdCu2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pd is bonded to six equivalent Cu and six equivalent Sn atoms to form face-sharing PdCu6Sn6 cuboctahedra. All Pd–Cu bond lengths are 2.78 Å. There are two shorter (3.02 Å) and four longer (3.03 Å) Pd–Sn bond lengths. Cu is bonded in a body-centered cubic geometry to three equivalent Pd and five equivalent Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.60–2.77 Å. Sn is bonded in a 8-coordinate geometry to three equivalent Pd and five equivalent Cu atoms.
DOI: 10.17188/1725470
title: Materials Data on HoRu3C by Materials Project

description: HoRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Ru atoms to form HoRu12 cuboctahedra that share corners with twelve equivalent HoRu12 cuboctahedra, faces with six equivalent HoRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Ho–Ru bond lengths are 2.94 Å. Ru is bonded to four equivalent Ho and two equivalent C atoms to form a mixture of distorted corner, edge, and face-sharing RuHo4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.08 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent HoRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1725471
title: Materials Data on H6CIN3(OF)2 by Materials Project

description: CN3H6I(OF)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four guanidinium molecules and four I(OF)2 clusters. In two of the I(OF)2 clusters, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.79 Å. I1- is bonded in a distorted see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In two of the I(OF)2 clusters, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.79 Å. I1- is bonded in a distorted see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I1- atom.
DOI: 10.17188/1725472
title: Materials Data on MnAlBiO5 by Materials Project

description: MnAlBiO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AlO5 trigonal bipyramids and edges with two equivalent MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.84 Å) and four longer (1.90 Å) Al–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mn4+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn4+, one Al3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1725473
title: Materials Data on Al(SiO3)2 by Materials Project

description: Al(SiO3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Al(SiO3)2 sheets oriented in the (0, 0, 1) direction. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Si atom.
DOI: 10.17188/1725474
title: Materials Data on Mn2GeO4 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: 10.17188/1725477
title: Materials Data on Cu2ClO3 by Materials Project

description: Cu2O3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.13 Å. In the second Cu site, Cu is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.63 Å. In the third Cu site, Cu is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Cl is bonded in a 3-coordinate geometry to three Cu atoms.
DOI: 10.17188/1725478
title: Materials Data on K2IO9 by Materials Project

description: K2O9I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.10 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.72–3.05 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a linear geometry to one K and one I atom. The O–I bond length is 1.80 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.80 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded to three K and one O atom to form distorted edge-sharing OK3O tetrahedra. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one K and two O atoms. I is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1725479
title: Materials Data on ZrScTc2 by Materials Project

description: ScZrTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScZrTc2 ribbons oriented in the (1, 0, 0) direction. Sc2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Sc–Tc bond lengths are 2.44 Å. Zr4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Zr–Tc bond lengths are 2.36 Å. Tc3- is bonded in a linear geometry to one Sc2+ and one Zr4+ atom.