cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663710
title: Materials Data on CaMgPO4F by Materials Project

description: CaMgPO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. The Ca–F bond length is 2.23 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with two equivalent MgO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.12 Å) and two longer (2.14 Å) Mg–O bond lengths. Both Mg–F bond lengths are 1.91 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1663712
title: Materials Data on Li2VF4 by Materials Project

description: Li2VF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–74°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 2.09–2.17 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 2.09–2.17 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom.
DOI: 10.17188/1663713
title: Materials Data on Rb2MnSb2 by Materials Project

description: Rb2MnSb2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Rb2MnSb2 cluster. Rb1+ is bonded in a single-bond geometry to one Sb2- atom. The Rb–Sb bond length is 3.42 Å. Mn2+ is bonded in a linear geometry to two equivalent Sb2- atoms. Both Mn–Sb bond lengths are 2.58 Å. Sb2- is bonded in a linear geometry to one Rb1+ and one Mn2+ atom.
DOI: 10.17188/1663714
title: Materials Data on Mn3Fe3N5 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: 10.17188/1663716
title: Materials Data on NdDy3 by Materials Project

description: Dy3Nd is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Nd atoms to form DyNd4Dy8 cuboctahedra that share corners with twelve equivalent DyNd4Dy8 cuboctahedra, edges with eight equivalent NdDy12 cuboctahedra, edges with sixteen DyNd4Dy8 cuboctahedra, faces with four equivalent NdDy12 cuboctahedra, and faces with fourteen DyNd4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å. All Dy–Nd bond lengths are 3.58 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Nd atoms to form DyNd4Dy8 cuboctahedra that share corners with four equivalent DyNd4Dy8 cuboctahedra, corners with eight equivalent NdDy12 cuboctahedra, edges with twenty-four DyNd4Dy8 cuboctahedra, faces with six equivalent NdDy12 cuboctahedra, and faces with twelve DyNd4Dy8 cuboctahedra. All Dy–Nd bond lengths are 3.58 Å. Nd is bonded to twelve Dy atoms to form NdDy12 cuboctahedra that share corners with four equivalent NdDy12 cuboctahedra, corners with eight equivalent DyNd4Dy8 cuboctahedra, edges with eight equivalent NdDy12 cuboctahedra, edges with sixteen equivalent DyNd4Dy8 cuboctahedra, faces with four equivalent NdDy12 cuboctahedra, and faces with fourteen DyNd4Dy8 cuboctahedra.
DOI: 10.17188/1663717
title: Materials Data on Cs(WO3)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: 10.17188/1663719
title: Materials Data on TiMn3Te2(PO4)6 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: 10.17188/1663720
title: Materials Data on H7C2SN4ClO4 by Materials Project

description: C2N4H7SClO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1mvgyg molecules and two ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1663721
title: Materials Data on Pr3(SiC)2 by Materials Project

description: Pr3Si2C2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six equivalent Si4- and two equivalent C+0.50- atoms. There are four shorter (3.11 Å) and two longer (3.15 Å) Pr–Si bond lengths. Both Pr–C bond lengths are 2.72 Å. In the second Pr3+ site, Pr3+ is bonded to two equivalent Si4- and four equivalent C+0.50- atoms to form distorted PrSi2C4 octahedra that share corners with four equivalent CPr4C trigonal bipyramids and edges with two equivalent PrSi2C4 octahedra. Both Pr–Si bond lengths are 3.40 Å. All Pr–C bond lengths are 2.60 Å. Si4- is bonded in a 9-coordinate geometry to seven Pr3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.66 Å. C+0.50- is bonded to four Pr3+ and one C+0.50- atom to form distorted CPr4C trigonal bipyramids that share corners with two equivalent PrSi2C4 octahedra, corners with four equivalent CPr4C trigonal bipyramids, and edges with two equivalent CPr4C trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. The C–C bond length is 1.28 Å.
DOI: 10.17188/1663722
title: Materials Data on LiFe2OF3 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: 10.17188/1663723
title: Materials Data on LaHg2Pb by Materials Project

description: LaHg2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaHg2Pb ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Hg atoms. Both La–Hg bond lengths are 3.15 Å. Hg is bonded in a linear geometry to one La and one Pb atom. The Hg–Pb bond length is 2.94 Å. Pb is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1663725
title: Materials Data on Ta2In(ReSe4)2 by Materials Project

description: TaSe2TaInSe2(ReSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two ReSe2 sheets oriented in the (0, 0, 1) direction; one TaInSe2 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In each ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.54 Å) Re–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaInSe2 sheet, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.61 Å) and three longer (2.62 Å) Ta–Se bond lengths. In1+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All In–Se bond lengths are 3.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ta+4.50+ and three equivalent In1+ atoms. In the TaSe2 sheet, Ta+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms.
DOI: 10.17188/1663726
title: Materials Data on Ta4MoS8 by Materials Project

description: Ta2MoS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2MoS4 sheet oriented in the (0, 0, 1) direction and two TaS2 sheets oriented in the (0, 0, 1) direction. In the Ta2MoS4 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent MoS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one MoS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.48 Å) and three longer (2.49 Å) Ta–S bond lengths. Mo2+ is bonded to six equivalent S2- atoms to form MoS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent MoS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.50+ and three equivalent Mo2+ atoms. In each TaS2 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.48 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.
DOI: 10.17188/1663727
title: Materials Data on Cr3(CoO6)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: 10.17188/1663729
title: Materials Data on Mn2BrO3 by Materials Project

description: Mn2O3Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing MnBr2O4 octahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–Br bond lengths are 2.71 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one Br1- atom to form distorted edge-sharing MnBrO5 octahedra. There is three shorter (1.96 Å) and two longer (1.99 Å) Mn–O bond length. The Mn–Br bond length is 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.90 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ and one Br1- atom. The O–Br bond length is 2.98 Å. Br1- is bonded in a 6-coordinate geometry to three Mn+3.50+ and three O2- atoms.
DOI: 10.17188/1663730
title: Materials Data on DyErC4 by Materials Project

description: ErDyC4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.44 Å) and eight longer (2.65 Å) Er–C bond lengths. Dy3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.44 Å) and eight longer (2.65 Å) Dy–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four equivalent Er3+, one Dy3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to one Er3+, four equivalent Dy3+, and one C+1.50- atom. The C–C bond length is 1.31 Å.
DOI: 10.17188/1663731
title: Materials Data on Ho4CdPt by Materials Project

description: Ho4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Ho–Pt bond lengths are 2.85 Å. All Ho–Cd bond lengths are 3.40 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Ho–Pt bond lengths are 2.83 Å. Both Ho–Cd bond lengths are 3.50 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Ho–Pt bond lengths are 3.51 Å. Both Ho–Cd bond lengths are 3.26 Å. Pt is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.
DOI: 10.17188/1663732
title: Materials Data on Li2TiV5O12 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: 10.17188/1663733
title: Materials Data on BaHgAs2O7 by Materials Project

description: BaHgAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.29–2.68 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent HgO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent HgO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Hg2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Hg2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Hg2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Hg2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Hg2+, and one As5+ atom.
DOI: 10.17188/1663734
title: Materials Data on Er2ThOF10 by Materials Project

description: (ThEr2F10)2O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of four water molecules and one ThEr2F10 framework. In the ThEr2F10 framework, Th is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.28 Å) and four longer (2.47 Å) Th–F bond lengths. Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.17–2.36 Å. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to one Th and two equivalent Er atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Er atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Th and one Er atom.
DOI: 10.17188/1663735
title: Materials Data on Ti6Ge2B by Materials Project

description: Ti6Ge2B crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to two equivalent B and two equivalent Ge atoms. Both Ti–B bond lengths are 2.33 Å. Both Ti–Ge bond lengths are 2.68 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to one B and four equivalent Ge atoms. The Ti–B bond length is 2.69 Å. All Ti–Ge bond lengths are 2.70 Å. B is bonded in a 9-coordinate geometry to nine Ti atoms. Ge is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1663737
title: Materials Data on V16CrO41 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: 10.17188/1663738
title: Materials Data on Rb2AgBiCl6 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