cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715562
title: Materials Data on DyScGe by Materials Project

description: DyScGe is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. There are one shorter (3.07 Å) and one longer (3.19 Å) Dy–Sc bond lengths. There are a spread of Dy–Ge bond distances ranging from 2.87–3.29 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to six Sc and five Ge atoms. There are two shorter (2.96 Å) and four longer (3.32 Å) Dy–Sc bond lengths. There are three shorter (2.88 Å) and two longer (3.23 Å) Dy–Ge bond lengths. In the third Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. Both Dy–Sc bond lengths are 3.23 Å. There are a spread of Dy–Ge bond distances ranging from 2.82–3.34 Å. In the fourth Dy site, Dy is bonded to seven Ge atoms to form distorted corner-sharing DyGe7 pentagonal bipyramids. There are a spread of Dy–Ge bond distances ranging from 2.99–3.33 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Dy, two equivalent Sc, and four Ge atoms. There are one shorter (3.26 Å) and one longer (3.37 Å) Sc–Sc bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.91–3.31 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to five Dy, four equivalent Sc, and four Ge atoms. There are two shorter (3.36 Å) and two longer (3.66 Å) Sc–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Dy, two equivalent Sc, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Dy and four equivalent Sc atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Dy and six Sc atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Dy and four equivalent Sc atoms.
DOI: 10.17188/1715563
title: Materials Data on Li4Co2Cu3Sb3O16 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: 10.17188/1715564
title: Materials Data on AlGaAs2 by Materials Project

description: GaAlAs2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with six equivalent GaAs4 tetrahedra and corners with six equivalent AlAs4 tetrahedra. All Ga–As bond lengths are 2.49 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with six equivalent GaAs4 tetrahedra and corners with six equivalent AlAs4 tetrahedra. All Al–As bond lengths are 2.48 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ga3+ and one Al3+ atom to form corner-sharing AsAlGa3 tetrahedra. In the second As3- site, As3- is bonded to one Ga3+ and three equivalent Al3+ atoms to form corner-sharing AsAl3Ga tetrahedra.
DOI: 10.17188/1715565
title: Materials Data on Li4Ni3(OF3)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: 10.17188/1715567
title: Materials Data on ScC3(N3F2)3 by Materials Project

description: ScF6ScC6(N3F)6 is alpha Po structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four ScC6(N3F)6 clusters and four ScF6 clusters. In each ScC6(N3F)6 cluster, Sc3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Sc–F bond lengths are 2.05 Å. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one C4+ and one F1- atom. The N–F bond length is 1.70 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ atom. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. F1- is bonded in a distorted linear geometry to one Sc3+ and one N1- atom. In each ScF6 cluster, Sc3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Sc–F bond lengths are 2.07 Å. F1- is bonded in a distorted single-bond geometry to one Sc3+ atom.
DOI: 10.17188/1715568
title: Materials Data on Cs2PH3SeO8 by Materials Project

description: Cs2(HSeO4)(H2PO4) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.21 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom.
DOI: 10.17188/1715569
title: Materials Data on V2(Co7B2)3 by Materials Project

description: V2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All V–Co bond lengths are 2.35 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded to one V and three equivalent B atoms to form a mixture of edge and corner-sharing CoVB3 tetrahedra. All Co–B bond lengths are 2.08 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.08 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1715570
title: Materials Data on Eu2CuH4(SO6)2 by Materials Project

description: Eu2CuH4(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.40–2.65 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are two 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 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+, one Cu2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+, one Cu2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one S6+ atom.
DOI: 10.17188/1715571
title: Materials Data on Li4Cr3NiO8 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: 10.17188/1715572
title: Materials Data on LiCr(SO4)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: 10.17188/1715573
title: Materials Data on Zr5NiSb3 by Materials Project

description: Zr5Sb3Ni crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Ni and five equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing ZrNi2Sb5 pentagonal bipyramids. Both Zr–Ni bond lengths are 2.64 Å. There are a spread of Zr–Sb bond distances ranging from 2.93–3.10 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.03 Å. Ni is bonded to six equivalent Zr atoms to form face-sharing NiZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1715574
title: Materials Data on LiMn(CO3)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: 10.17188/1715575
title: Materials Data on CeZr3O8 by Materials Project

description: CeZr3O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.21–2.54 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.49 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the fourth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms.
DOI: 10.17188/1715576
title: Materials Data on U4Al by Materials Project

description: U4Al crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two U4Al frameworks. U is bonded in a 1-coordinate geometry to three equivalent U and one Al atom. All U–U bond lengths are 2.62 Å. The U–Al bond length is 2.80 Å. Al is bonded in a tetrahedral geometry to four equivalent U atoms.
DOI: 10.17188/1715577
title: Materials Data on Ba3NdIrRuO9 by Materials Project

description: Ba3NdRuIrO9 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent NdO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.88–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent NdO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.33 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NdO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are nine shorter (3.00 Å) and three longer (3.01 Å) Ba–O bond lengths. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.28 Å) and three longer (2.34 Å) Nd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NdO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.94 Å) and three longer (2.06 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NdO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.98 Å) and three longer (2.06 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ir4+ atom. In the third O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir4+ atom to form a mixture of distorted corner and face-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 4–60°.
DOI: 10.17188/1715578
title: Materials Data on TbZnSi by Materials Project

description: TbZnSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Zn and six equivalent Si atoms to form a mixture of edge and face-sharing TbZn6Si6 cuboctahedra. All Tb–Zn bond lengths are 3.13 Å. All Tb–Si bond lengths are 3.13 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Tb and three equivalent Si atoms. All Zn–Si bond lengths are 2.38 Å. Si is bonded in a 3-coordinate geometry to six equivalent Tb and three equivalent Zn atoms.
DOI: 10.17188/1715579
title: Materials Data on Cs2Co(SO7)2 by Materials Project

description: Cs2Co(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.68 Å. Co is bonded in a distorted octahedral geometry to six O atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) Co–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one Co atom. In the fifth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one Co atom. In the seventh O site, O is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1715580
title: Materials Data on Li2ZnSi by Materials Project

description: Li2ZnSi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing LiSi4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.80 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded to four Si4- atoms to form a mixture of distorted corner, edge, and face-sharing LiSi4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.80 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded to four Si4- atoms to form a mixture of distorted corner, edge, and face-sharing LiSi4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.80 Å) Li–Si bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing LiSi4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.80 Å) Li–Si bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Zn–Si bond lengths are 2.44 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Zn–Si bond lengths are 2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to eight Li1+ and three equivalent Zn2+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to eight Li1+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1715581
title: Materials Data on KLiLuF5 by Materials Project

description: LiKLuF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.61–3.10 Å. Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.61 Å. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.15–2.32 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Lu3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Lu3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two equivalent Lu3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Lu3+ atom.
DOI: 10.17188/1715582
title: Materials Data on Zn3Si4(SbO7)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: 10.17188/1715583
title: Materials Data on BaTb2Mn2O7 by Materials Project

description: BaTb2Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.79 Å) and eight longer (2.99 Å) Ba–O bond lengths. Tb4+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.17 Å) and four longer (2.43 Å) Tb–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.98–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tb4+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Tb4+ and one Mn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.