cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733983
title: Materials Data on HgPb2Br3O2 by Materials Project

description: HgPb2O2Br3 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Hg1+ is bonded in a 1-coordinate geometry to one O2- and six Br1- atoms. The Hg–O bond length is 2.10 Å. There are a spread of Hg–Br bond distances ranging from 2.49–3.67 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.30–2.46 Å. The Pb–Br bond length is 3.38 Å. In the second Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are two shorter (2.23 Å) and one longer (2.38 Å) Pb–O bond lengths. There are one shorter (3.12 Å) and one longer (3.14 Å) Pb–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Hg1+ and three Pb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb3+ and one Br1- atom. The O–Br bond length is 3.45 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Hg1+, two Pb3+, and one O2- atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to two equivalent Hg1+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one Pb3+ atom.
DOI: 10.17188/1733984
title: Materials Data on Be2CuOs by Materials Project

description: Be2OsCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2OsCu ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Os and one Cu atom. The Be–Os bond length is 2.14 Å. The Be–Cu bond length is 2.15 Å. Os is bonded in a linear geometry to two equivalent Be atoms. Cu is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1733985
title: Materials Data on Ce2CuSi3 by Materials Project

description: Ce2CuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to three equivalent Cu and nine Si atoms to form a mixture of edge and face-sharing CeCu3Si9 cuboctahedra. All Ce–Cu bond lengths are 3.13 Å. There are six shorter (3.10 Å) and three longer (3.13 Å) Ce–Si bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Si atoms. All Cu–Si bond lengths are 2.37 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Si atoms. All Si–Si bond lengths are 2.37 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cu atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Si atoms.
DOI: 10.17188/1733986
title: Materials Data on Sr(NiB)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: 10.17188/1733987
title: Materials Data on La2MgZrO6 by Materials Project

description: La2MgZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.00 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent ZrO6 octahedra. All La–O bond lengths are 2.87 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.06 Å. O2- is bonded in a distorted linear geometry to one Mg2+, four equivalent La3+, and one Zr4+ atom.
DOI: 10.17188/1733988
title: Materials Data on UAs2 by Materials Project

description: UAs2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded in a 9-coordinate geometry to nine As3- atoms. There are a spread of U–As bond distances ranging from 2.90–3.09 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to five equivalent U6+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent U6+ and two equivalent As3- atoms. Both As–As bond lengths are 2.61 Å.
DOI: 10.17188/1733991
title: Materials Data on YbZnIn by Materials Project

description: YbZnIn is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded to six equivalent Zn and six equivalent In atoms to form a mixture of face and edge-sharing YbZn6In6 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.28 Å) Yb–Zn bond lengths. There are two shorter (3.27 Å) and four longer (3.28 Å) Yb–In bond lengths. Zn is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent In atoms. There are two shorter (2.74 Å) and one longer (2.75 Å) Zn–In bond lengths. In is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Zn atoms.
DOI: 10.17188/1733992
title: Materials Data on Na2ZnH3Cl4 by Materials Project

description: (Na2ZnCl4)2(H2)3 crystallizes in the trigonal P31m space group. The structure is two-dimensional and consists of three hydrogen molecules and one Na2ZnCl4 sheet oriented in the (0, 0, 1) direction. In the Na2ZnCl4 sheet, Na is bonded in a trigonal non-coplanar geometry to three equivalent Cl atoms. All Na–Cl bond lengths are 2.65 Å. Zn is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.22 Å) and three longer (2.33 Å) Zn–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Zn atom.
DOI: 10.17188/1733993
title: Materials Data on Li3Co2(SiO4)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: 10.17188/1733995
title: Materials Data on CoGeO3 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: 10.17188/1733997
title: Materials Data on LiY(MoO4)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: 10.17188/1733998
title: Materials Data on LiV4OF11 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: 10.17188/1733999
title: Materials Data on BaNdAgS3 by Materials Project

description: BaNdAgS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.59 Å. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent NdS6 octahedra, edges with two equivalent NdS6 octahedra, and edges with four equivalent AgS4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.87 Å) and four longer (2.89 Å) Nd–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and edges with four equivalent NdS6 octahedra. There are two shorter (2.52 Å) and two longer (2.60 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Nd3+, and one Ag1+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SBa2Nd2Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1734000
title: Materials Data on Na5LiV6O18 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: 10.17188/1734001
title: Materials Data on Ba5Er8Ni4O21 by Materials Project

description: Ba5Er8Ni4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.69–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.85 Å) and eight longer (2.91 Å) Ba–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with five ErO7 pentagonal bipyramids, an edgeedge with one NiO5 trigonal bipyramid, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Er–O bond distances ranging from 2.26–2.41 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three ErO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent NiO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.29–2.40 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids, edges with three ErO7 pentagonal bipyramids, and a faceface with one ErO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Er3+, and one Ni2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Er3+ atoms to form distorted corner-sharing OBa2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Er3+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OBa4ErNi octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Er3+, and one Ni2+ atom.
DOI: 10.17188/1734002
title: Materials Data on Sr2YBi2O7 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: 10.17188/1734003
title: Materials Data on CoH12PdC4(NO3)4 by Materials Project

description: Co(CO3)4PdN4H12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two PdN4H12 clusters and one Co(CO3)4 framework. In each PdN4H12 cluster, Pd4+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pd–N bond lengths are 2.06 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pd4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the Co(CO3)4 framework, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent OO4 tetrahedra. There is two shorter (1.75 Å) and four longer (1.95 Å) Co–O bond length. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom. The O–O bond length is 2.78 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Co4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.85 Å. In the fourth O2- site, O2- is bonded to four O2- atoms to form OO4 tetrahedra that share corners with two equivalent CoO6 octahedra and an edgeedge with one OO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1734004
title: Materials Data on TaCrO4 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: 10.17188/1734005
title: Materials Data on Si(H3C)2 by Materials Project

description: Si(CH3)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve dimethylsilane molecules; four silane, methyl- molecules; eight silicon molecules; and twenty trimethylsilyl radical molecules.
DOI: 10.17188/1734008
title: Materials Data on Li12MnNi3P4(CO7)4 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: 10.17188/1734010
title: Materials Data on LiMnPO5 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: 10.17188/1734011
title: Materials Data on Ho2ZnPt by Materials Project

description: Ho2PtZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Zn atoms. All Ho–Pt bond lengths are 3.04 Å. All Ho–Zn bond lengths are 3.04 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1734012
title: Materials Data on C3N4 by Materials Project

description: C3N4 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of two C3N4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.47 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms.
DOI: 10.17188/1734013
title: Materials Data on Li4MnCr(WO6)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: 10.17188/1734014
title: Materials Data on PrSn3Ru by Materials Project

description: PrRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Pr–Ru bond lengths are 3.49 Å. There are four shorter (3.44 Å) and eight longer (3.45 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Pr–Sn bond lengths are 3.45 Å. Ru is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.70 Å. Sn is bonded in a 2-coordinate geometry to four Pr, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.10 Å) and two longer (3.19 Å) Sn–Sn bond lengths.
DOI: 10.17188/1734015
title: Materials Data on LuUTe6 by Materials Project

description: ULuTe6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two ULuTe6 sheets oriented in the (0, 1, 0) direction. U3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. All U–Te bond lengths are 3.22 Å. Lu3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Lu–Te bond distances ranging from 3.22–3.24 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.07 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.07 Å. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to four equivalent U3+ and one Lu3+ atom. In the fourth Te1- site, Te1- is bonded in a 5-coordinate geometry to one U3+ and four equivalent Lu3+ atoms. In the fifth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. In the sixth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Lu3+ and four equivalent Te1- atoms.
DOI: 10.17188/1734016
title: Materials Data on Na2TiH4O5 by Materials Project

description: Na2TiH4O5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Na2TiH4O5 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.50 Å. Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.08 Å) Ti–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with six equivalent ONa2Ti2 tetrahedra, edges with four equivalent ONa4Ti2 octahedra, and an edgeedge with one ONa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ti4+ atoms to form ONa4Ti2 octahedra that share corners with two equivalent ONa4Ti2 octahedra, edges with two equivalent ONa4Ti2 octahedra, and edges with eight equivalent ONa2Ti2 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.
DOI: 10.17188/1734017
title: Materials Data on Ca3SiCSO24 by Materials Project

description: Ca3SiO16CO3SO5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two carbonic acid molecules; two sulfuric acid, monohydrate molecules; and one Ca3SiO16 ribbon oriented in the (0, 1, 0) direction. In the Ca3SiO16 ribbon, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.66 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.67 Å. Si is bonded in a tetrahedral geometry to four O atoms. All Si–O bond lengths are 1.65 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the sixth O site, O is bonded in a distorted tetrahedral geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.