cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719527
title: Materials Data on Ba3P3ClO10 by Materials Project

description: Ba3P3O10Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.73–3.24 Å. The Ba–Cl bond length is 3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. The Ba–Cl bond length is 3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.31 Å. There are one shorter (3.11 Å) and one longer (3.14 Å) Ba–Cl bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. Cl1- is bonded in a distorted see-saw-like geometry to four Ba2+ atoms.
DOI: 10.17188/1719528
title: Materials Data on Bi2Te4Pb by Materials Project

description: PbBi2Te4 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three PbBi2Te4 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (3.08 Å) and three longer (3.52 Å) Pb–Te bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.09 Å) and three longer (3.36 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent PbTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are three shorter (3.12 Å) and three longer (3.23 Å) Bi–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Pb2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded to six Bi3+ atoms to form TeBi6 octahedra that share corners with three equivalent TeBi3Pb3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1719529
title: Materials Data on Al3FeSi2 by Materials Project

description: Al3FeSi2 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. Fe is bonded in a 10-coordinate geometry to six Al and four equivalent Si atoms. There are a spread of Fe–Al bond distances ranging from 2.32–2.50 Å. All Fe–Si bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Fe, four equivalent Al, and four equivalent Si atoms. All Al–Al bond lengths are 2.67 Å. All Al–Si bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to two equivalent Fe, three Al, and four equivalent Si atoms. The Al–Al bond length is 2.74 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.79 Å. Si is bonded in a 9-coordinate geometry to two equivalent Fe, six Al, and one Si atom. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1719530
title: Materials Data on Mn3Cr5O16 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: 10.17188/1719531
title: Materials Data on Li2Ni3WO8 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: 10.17188/1719532
title: Materials Data on Rb(Ti3Se4)2 by Materials Project

description: Rb(Ti3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Rb–Se bond lengths are 3.41 Å. Ti+2.50+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.55–2.69 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four equivalent Ti+2.50+ atoms. In the second Se2- site, Se2- is bonded to six equivalent Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.
DOI: 10.17188/1719533
title: Materials Data on Sm3Bi(Ru2O7)2 by Materials Project

description: Sm3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent SmO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.24–2.54 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Ru–O bond lengths are 2.02 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. All Ru–O bond lengths are 2.02 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent SmO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.28 Å) and six longer (2.55 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm3+ and one Bi3+ atom to form OSm3Bi tetrahedra that share corners with ten OSm3Bi tetrahedra and edges with three equivalent OSm2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing OSm2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Ru4+, and one Bi3+ atom.
DOI: 10.17188/1719534
title: Materials Data on CeMg by Materials Project

description: CeMg crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.50 Å. There are a spread of Mg–Ce bond distances ranging from 3.31–3.48 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe5Mg7 cuboctahedra, edges with four equivalent CeCe4Mg8 cuboctahedra, edges with six equivalent MgCe8Mg4 cuboctahedra, and faces with twelve CeCe4Mg8 cuboctahedra. There are a spread of Mg–Ce bond distances ranging from 3.40–3.47 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Mg and four Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with six equivalent CeCe4Mg8 cuboctahedra, edges with four equivalent MgCe8Mg4 cuboctahedra, edges with fourteen CeCe5Mg7 cuboctahedra, faces with four equivalent MgCe8Mg4 cuboctahedra, and faces with eight CeCe5Mg7 cuboctahedra. There are two shorter (3.32 Å) and two longer (3.36 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to seven Mg and five Ce atoms to form distorted CeCe5Mg7 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe5Mg7 cuboctahedra, edges with ten CeCe4Mg8 cuboctahedra, faces with four equivalent MgCe8Mg4 cuboctahedra, and faces with eight CeCe4Mg8 cuboctahedra. There are two shorter (3.40 Å) and one longer (3.44 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to seven Mg and five Ce atoms to form distorted CeCe5Mg7 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe5Mg7 cuboctahedra, edges with ten CeCe4Mg8 cuboctahedra, faces with four equivalent MgCe8Mg4 cuboctahedra, and faces with eight CeCe4Mg8 cuboctahedra.
DOI: 10.17188/1719535
title: Materials Data on TiZnNi2 by Materials Project

description: TiNi2Zn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.55 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Zn atoms. All Ni–Zn bond lengths are 2.56 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1719536
title: Materials Data on Li2AlCoO4 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: 10.17188/1719537
title: Materials Data on MgAlH5 by Materials Project

description: MgAlH5 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with four equivalent MgH6 octahedra, corners with four equivalent AlH6 octahedra, and an edgeedge with one AlH6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Mg–H bond distances ranging from 1.86–2.02 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent AlH6 octahedra, corners with four equivalent MgH6 octahedra, and an edgeedge with one MgH6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Al–H bond distances ranging from 1.68–1.79 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1719538
title: Materials Data on RbCaZrF7 by Materials Project

description: RbCaZrF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.04–3.41 Å. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent ZrF7 pentagonal bipyramids and edges with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.28–2.38 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent CaF7 pentagonal bipyramids and edges with two equivalent CaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.06–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+, one Ca2+, and one Zr4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ca2+, and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ca2+, and one Zr4+ atom.
DOI: 10.17188/1719539
title: Materials Data on SrMg6C by Materials Project

description: SrMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to ten Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.24–4.00 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. There are two shorter (2.96 Å) and two longer (3.32 Å) Mg–Mg bond lengths. The Mg–C bond length is 2.29 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Sr, one Mg, and two equivalent C atoms. The Mg–Mg bond length is 3.56 Å. Both Mg–C bond lengths are 2.63 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and six Mg atoms. Both Mg–Mg bond lengths are 3.00 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Sr and eight Mg atoms. C is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1719540
title: Materials Data on Zr3Bi5 by Materials Project

description: Zr3Bi5 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 2.99–3.28 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.07 Å) and four longer (3.16 Å) Zr–Bi bond lengths. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 2.92–3.48 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Bi atoms. There are four shorter (2.97 Å) and two longer (3.29 Å) Zr–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five Zr atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five Zr atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Zr atoms.
DOI: 10.17188/1719541
title: Materials Data on GaCuTe2 by Materials Project

description: CuGaTe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six equivalent CuTe4 tetrahedra and corners with six equivalent GaTe4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.61 Å) Cu–Te bond lengths. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six equivalent CuTe4 tetrahedra and corners with six equivalent GaTe4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.76 Å) Ga–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing TeGa3Cu tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Cu1+ and one Ga3+ atom to form corner-sharing TeGaCu3 tetrahedra.
DOI: 10.17188/1719542
title: Materials Data on Li2PbAu by Materials Project

description: Li2AuPb 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 Au and four equivalent Pb atoms. All Li–Au bond lengths are 2.86 Å. All Li–Pb bond lengths are 2.86 Å. Au 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: 10.17188/1719543
title: Materials Data on MgAg5 by Materials Project

description: MgAg5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ag atoms to form MgAg12 cuboctahedra that share corners with six equivalent MgAg12 cuboctahedra, corners with twelve equivalent AgMg3Ag9 cuboctahedra, edges with six equivalent MgAg12 cuboctahedra, edges with twelve equivalent AgMg2Ag10 cuboctahedra, and faces with twenty AgMg2Ag10 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Mg–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to two equivalent Mg and ten Ag atoms to form distorted AgMg2Ag10 cuboctahedra that share corners with eighteen equivalent AgMg2Ag10 cuboctahedra, edges with four equivalent MgAg12 cuboctahedra, edges with fourteen AgMg2Ag10 cuboctahedra, faces with four equivalent MgAg12 cuboctahedra, and faces with sixteen AgMg2Ag10 cuboctahedra. There are six shorter (2.94 Å) and four longer (2.95 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to three equivalent Mg and nine Ag atoms to form distorted AgMg3Ag9 cuboctahedra that share corners with six equivalent MgAg12 cuboctahedra, corners with twelve equivalent AgMg3Ag9 cuboctahedra, edges with eighteen AgMg2Ag10 cuboctahedra, faces with four equivalent MgAg12 cuboctahedra, and faces with sixteen AgMg2Ag10 cuboctahedra. All Ag–Ag bond lengths are 2.94 Å.
DOI: 10.17188/1719544
title: Materials Data on Pr(BIr)2 by Materials Project

description: Pr(IrB)2 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Pr is bonded to four equivalent Ir and four equivalent B atoms to form distorted face-sharing PrB4Ir4 hexagonal bipyramids. There are two shorter (3.08 Å) and two longer (3.09 Å) Pr–Ir bond lengths. There are two shorter (2.89 Å) and two longer (2.91 Å) Pr–B bond lengths. Ir is bonded in a 1-coordinate geometry to two equivalent Pr and five equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.19–2.36 Å. B is bonded in a 8-coordinate geometry to two equivalent Pr, five equivalent Ir, and one B atom. The B–B bond length is 1.82 Å.
DOI: 10.17188/1719545
title: Materials Data on As3Pb5O12F by Materials Project

description: Pb5As3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.53–3.05 Å. The Pb–F bond length is 2.52 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1719546
title: Materials Data on AlCr2W by Materials Project

description: WCr2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two WCr2Al ribbons oriented in the (0, 1, 0) direction. W is bonded in a linear geometry to two equivalent Cr atoms. Both W–Cr bond lengths are 2.86 Å. Cr is bonded in a linear geometry to one W and one Al atom. The Cr–Al bond length is 2.62 Å. Al is bonded in a linear geometry to two equivalent Cr atoms.