cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747944
title: Materials Data on ZrCoH3 by Materials Project

description: ZrCoH3 is Potassium chlorate structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Zr–H bond distances ranging from 2.13–2.24 Å. Co1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.61 Å) and two longer (1.77 Å) Co–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Zr2+ and two equivalent Co1+ atoms to form HZr3Co2 trigonal bipyramids that share corners with fourteen equivalent HZr3Co tetrahedra, corners with four equivalent HZr3Co2 trigonal bipyramids, edges with four equivalent HZr3Co tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids. In the second H1- site, H1- is bonded to three equivalent Zr2+ and one Co1+ atom to form distorted HZr3Co tetrahedra that share corners with eight equivalent HZr3Co tetrahedra, corners with seven equivalent HZr3Co2 trigonal bipyramids, edges with four equivalent HZr3Co tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids.
DOI: 10.17188/1747945
title: Materials Data on Na3ScCl6 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: 10.5517/ccdc.csd.cc267vy8
title: CCDC 2033350: Experimental Crystal Structure Determination

description: Related Article: MRITTIKA MOHAR|2020|CSD Communication|||
description: Related Article: Tanmay Das, Mrittika Mohar, Arijit Bag|2021|Tetrahedron Lett.|65|152750|doi:10.1016/j.tetlet.2020.152750
DOI: 10.17188/1747946
title: Materials Data on La(WO3)11 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: 10.5517/ccdc.csd.cc269brm
title: CCDC 2034770: Experimental Crystal Structure Determination

description: Related Article: Sergey Karpov, Yakov Kayukov, Arthur Grigor'ev, Oleg Nasakin, Olga Kayukova, Viktor Tafeenko|2021|Tetrahedron Lett.|65|152798|doi:10.1016/j.tetlet.2020.152798
DOI: 10.17188/1747947
title: Materials Data on ThNp3 by Materials Project

description: Np3Th is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Th atoms to form NpTh4Np8 cuboctahedra that share corners with twelve equivalent NpTh4Np8 cuboctahedra, edges with eight equivalent ThNp12 cuboctahedra, edges with sixteen NpTh4Np8 cuboctahedra, faces with four equivalent ThNp12 cuboctahedra, and faces with fourteen NpTh4Np8 cuboctahedra. There are four shorter (3.21 Å) and four longer (3.25 Å) Np–Np bond lengths. All Np–Th bond lengths are 3.21 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Th atoms to form NpTh4Np8 cuboctahedra that share corners with four equivalent NpTh4Np8 cuboctahedra, corners with eight equivalent ThNp12 cuboctahedra, edges with twenty-four NpTh4Np8 cuboctahedra, faces with six equivalent ThNp12 cuboctahedra, and faces with twelve NpTh4Np8 cuboctahedra. All Np–Th bond lengths are 3.25 Å. Th is bonded to twelve Np atoms to form ThNp12 cuboctahedra that share corners with four equivalent ThNp12 cuboctahedra, corners with eight equivalent NpTh4Np8 cuboctahedra, edges with eight equivalent ThNp12 cuboctahedra, edges with sixteen equivalent NpTh4Np8 cuboctahedra, faces with four equivalent ThNp12 cuboctahedra, and faces with fourteen NpTh4Np8 cuboctahedra.
DOI: 10.5517/ccdc.csd.cc23ly3s
title: CCDC 1954615: Experimental Crystal Structure Determination

description: Related Article: Shijie Wang, Huiqin Wang, Nana Tian, Hong Yan|2021|Tetrahedron Lett.|65|152797|doi:10.1016/j.tetlet.2020.152797
DOI: 10.17188/1747948
title: Materials Data on Li2VCr(P2O7)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: 10.17188/1747949
title: Materials Data on HfPbN2 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: 10.17188/1747950
title: Materials Data on Sm2Be2SiO7 by Materials Project

description: Be2Sm2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.73 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.68 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Be2+ and two equivalent Sm3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Sm3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Sm3+, and one Si4+ atom.
DOI: 10.17188/1747951
title: Materials Data on MgAlPt2 by Materials Project

description: MgPt2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPt2Al ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Pt atoms. Both Mg–Pt bond lengths are 2.50 Å. Pt is bonded in a linear geometry to one Mg and one Al atom. The Pt–Al bond length is 2.25 Å. Al is bonded in a linear geometry to two equivalent Pt atoms.
DOI: 10.17188/1747952
title: Materials Data on Na5CrHO4 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: 10.17188/1747954
title: Materials Data on ThPO5 by Materials Project

description: ThPO5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Th is bonded to eight O atoms to form distorted ThO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with three equivalent ThO8 hexagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.29–2.59 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ThO8 hexagonal bipyramids and an edgeedge with one ThO8 hexagonal bipyramid. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Th and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Th and one P atom. In the third O site, O is bonded in a linear geometry to one Th and one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Th and one P atom.
DOI: 10.17188/1747955
title: Materials Data on Dy3Ge5 by Materials Project

description: Dy3Ge5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.95–3.48 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Dy and two Ge atoms. The Ge–Ge bond length is 2.59 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ge atoms.
DOI: 10.17188/1747956
title: Materials Data on Na2Fe3S4 by Materials Project

description: Na2Fe3S4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with eleven FeS4 tetrahedra, edges with six NaS6 octahedra, and edges with four FeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–2.96 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with seven FeS4 tetrahedra, edges with six NaS6 octahedra, and edges with five FeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–2.96 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six NaS6 octahedra, corners with two equivalent FeS4 tetrahedra, edges with three NaS6 octahedra, and edges with three FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Fe–S bond distances ranging from 2.15–2.19 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six NaS6 octahedra, corners with six FeS4 tetrahedra, edges with three NaS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of Fe–S bond distances ranging from 2.15–2.21 Å. In the third Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six NaS6 octahedra, corners with six FeS4 tetrahedra, edges with three NaS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Fe–S bond distances ranging from 2.18–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Na1+ and three Fe2+ atoms to form distorted edge-sharing SNa3Fe3 octahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to three Na1+ and four Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+ and three Fe2+ atoms.
DOI: 10.17188/1747957
title: Materials Data on LiRe2N3 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: 10.17188/1747960
title: Materials Data on BaU2P2O19 by Materials Project

description: BaU2P2O19 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.18 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.29 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.35 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ba, one U, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ba, one U, and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one U atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one U atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.30 Å) O–O bond length. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a water-like geometry to one Ba and one O atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1747962
title: Materials Data on In5S8 by Materials Project

description: In5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S+1.88- atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.60 Å) and three longer (2.71 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four equivalent S+1.88- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All In–S bond lengths are 2.53 Å. There are two inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a distorted T-shaped geometry to three equivalent In3+ atoms. In the second S+1.88- site, S+1.88- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra.
DOI: 10.17188/1747963
title: Materials Data on Sr3(SbN2)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: 10.17188/1747965
title: Materials Data on La3Nd by Materials Project

description: NdLa3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded to twelve La atoms to form NdLa12 cuboctahedra that share corners with four equivalent NdLa12 cuboctahedra, corners with eight equivalent LaLa8Nd4 cuboctahedra, edges with eight equivalent NdLa12 cuboctahedra, edges with sixteen equivalent LaLa8Nd4 cuboctahedra, faces with four equivalent NdLa12 cuboctahedra, and faces with fourteen LaLa8Nd4 cuboctahedra. There are four shorter (3.72 Å) and eight longer (3.74 Å) Nd–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Nd and eight La atoms to form LaLa8Nd4 cuboctahedra that share corners with twelve equivalent LaLa8Nd4 cuboctahedra, edges with eight equivalent NdLa12 cuboctahedra, edges with sixteen LaLa8Nd4 cuboctahedra, faces with four equivalent NdLa12 cuboctahedra, and faces with fourteen LaLa8Nd4 cuboctahedra. There are four shorter (3.72 Å) and four longer (3.74 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Nd and eight equivalent La atoms to form LaLa8Nd4 cuboctahedra that share corners with four equivalent LaLa8Nd4 cuboctahedra, corners with eight equivalent NdLa12 cuboctahedra, edges with twenty-four LaLa8Nd4 cuboctahedra, faces with six equivalent NdLa12 cuboctahedra, and faces with twelve LaLa8Nd4 cuboctahedra.
DOI: 10.17188/1747966
title: Materials Data on NaGa2P2O9 by Materials Project

description: NaGa2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.09 Å. In the second Ga site, Ga is bonded to five O atoms to form GaO5 trigonal bipyramids that share corners with two equivalent GaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ga–O bond distances ranging from 1.85–2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ga, and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ga, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Ga atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom.
DOI: 10.17188/1747967
title: Materials Data on Zn2IrN3 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: 10.17188/1747991
title: Materials Data on CsZr6MnCl14 by Materials Project

description: CsZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with eight equivalent ZrMnCl5 octahedra, edges with six ZrMnCl5 octahedra, and faces with two equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Cs–Cl bond distances ranging from 3.67–4.06 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form distorted ZrMnCl5 octahedra that share corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent ZrMnCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–3.24 Å. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.45 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.71 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two Zr atoms.
DOI: 10.17188/1747992
title: Materials Data on Li4Mn3Nb3(SbO8)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: 10.17188/1747993
title: Materials Data on CePt2Au3 by Materials Project

description: CePt2Au3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ce3+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms. There are two shorter (3.15 Å) and four longer (3.24 Å) Ce–Pt bond lengths. Pt2- is bonded to three equivalent Ce3+, two equivalent Pt2-, and seven Au+0.33+ atoms to form a mixture of face, edge, and corner-sharing PtCe3Pt2Au7 cuboctahedra. There are one shorter (2.76 Å) and one longer (2.78 Å) Pt–Pt bond lengths. There are a spread of Pt–Au bond distances ranging from 2.73–3.22 Å. There are two inequivalent Au+0.33+ sites. In the first Au+0.33+ site, Au+0.33+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms. In the second Au+0.33+ site, Au+0.33+ is bonded in a 6-coordinate geometry to four equivalent Pt2- and two equivalent Au+0.33+ atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Au–Au bond lengths.