cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710735
title: Materials Data on NdSI by Materials Project

description: NdSI crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to four equivalent S2- and three equivalent I1- atoms. There are one shorter (2.84 Å) and three longer (2.85 Å) Nd–S bond lengths. There are a spread of Nd–I bond distances ranging from 3.26–3.47 Å. S2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.
DOI: 10.17188/1710737
title: Materials Data on Li4Ti3Cu3(WO8)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: 10.17188/1710738
title: Materials Data on DyWO4 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: 10.17188/1710739
title: Materials Data on ZrMnN2 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: 10.17188/1710740
title: Materials Data on NaNi2Mo2H3O10 by Materials Project

description: NaMo2Ni2H3O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent NiO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Na–O bond distances ranging from 2.44–2.54 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ni–O bond distances ranging from 2.07–2.10 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Ni2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom.
DOI: 10.17188/1710741
title: Materials Data on Fe2OF3 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: 10.17188/1710742
title: Materials Data on VCrMo2 by Materials Project

description: VMo2Cr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VMo2Cr ribbons oriented in the (0, 1, 0) direction. V is bonded in a linear geometry to two equivalent Mo atoms. Both V–Mo bond lengths are 2.18 Å. Mo is bonded in a linear geometry to one V and one Cr atom. The Mo–Cr bond length is 2.89 Å. Cr is bonded in a linear geometry to two equivalent Mo atoms.
DOI: 10.17188/1710743
title: Materials Data on Mn3(FeN2)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: 10.17188/1710744
title: Materials Data on UTe(PbO4)2 by Materials Project

description: UTe(PbO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are two shorter (1.88 Å) and four longer (2.25 Å) U–O bond lengths. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.09 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te6+ atom.
DOI: 10.17188/1710745
title: Materials Data on Rb3MnF7 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: 10.17188/1710747
title: Materials Data on K3U2O6F7 by Materials Project

description: K3U2O6F7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to two O and four F atoms to form distorted KO2F4 octahedra that share corners with four equivalent UO2F5 pentagonal bipyramids. There are one shorter (2.81 Å) and one longer (2.93 Å) K–O bond lengths. There are two shorter (2.58 Å) and two longer (2.69 Å) K–F bond lengths. In the second K site, K is bonded in a 7-coordinate geometry to three O and four F atoms. There are two shorter (2.79 Å) and one longer (2.93 Å) K–O bond lengths. There are two shorter (2.68 Å) and two longer (2.81 Å) K–F bond lengths. In the third K site, K is bonded in a distorted body-centered cubic geometry to four O and four F atoms. There are two shorter (2.94 Å) and two longer (3.09 Å) K–O bond lengths. There are two shorter (2.65 Å) and two longer (2.86 Å) K–F bond lengths. U is bonded to two O and five F atoms to form UO2F5 pentagonal bipyramids that share corners with two equivalent KO2F4 octahedra, a cornercorner with one UO2F5 pentagonal bipyramid, and an edgeedge with one UO2F5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 58–61°. There is one shorter (1.81 Å) and one longer (1.83 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.22–2.38 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two K atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the fourth O site, O is bonded in a T-shaped geometry to three K atoms. There are four inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to one K and two equivalent U atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the third F site, F is bonded in a trigonal planar geometry to two K and one U atom. In the fourth F site, F is bonded to three K and one U atom to form a mixture of distorted corner and edge-sharing FK3U tetrahedra.
DOI: 10.17188/1710748
title: Materials Data on Pr4CuS7 by Materials Project

description: Pr4CuS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.75–3.19 Å. In the second Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.71 Å) and three longer (2.72 Å) Pr–S bond lengths. Cu2+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Cu2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four Pr3+ atoms.
DOI: 10.17188/1710749
title: Materials Data on Ni4Te3N2 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: 10.17188/1710750
title: Materials Data on UTaN2 by Materials Project

description: UTaN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share corners with four equivalent UN7 pentagonal bipyramids, corners with three equivalent TaN5 trigonal bipyramids, edges with four equivalent UN7 pentagonal bipyramids, edges with seven equivalent TaN5 trigonal bipyramids, and faces with two equivalent UN7 pentagonal bipyramids. There are a spread of U–N bond distances ranging from 2.37–2.50 Å. Ta3+ is bonded to five N3- atoms to form TaN5 trigonal bipyramids that share corners with three equivalent UN7 pentagonal bipyramids, corners with four equivalent TaN5 trigonal bipyramids, edges with seven equivalent UN7 pentagonal bipyramids, and edges with two equivalent TaN5 trigonal bipyramids. There are a spread of Ta–N bond distances ranging from 2.16–2.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U3+ and two equivalent Ta3+ atoms to form a mixture of corner, edge, and face-sharing NU4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. In the second N3- site, N3- is bonded to three equivalent U3+ and three equivalent Ta3+ atoms to form a mixture of corner, edge, and face-sharing NU3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 15–58°.
DOI: 10.17188/1710751
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1710752
title: Materials Data on TbPtF7 by Materials Project

description: TbPtF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.18–2.41 Å. Pt4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.96 Å) and four longer (1.97 Å) Pt–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Pt4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Pt4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Pt4+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Tb3+ and one Pt4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Pt4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Pt4+ atom.
DOI: 10.17188/1710753
title: Materials Data on Ca3SiH14CSO10 by Materials Project

description: Ca3SiCO7(H2)3H8SO3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of six hydrogen molecules, two H8SO3 clusters, and one Ca3SiCO7 framework. In each H8SO3 cluster, there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.34 Å. In the second H1+ site, H1+ is bonded in a trigonal planar geometry to three equivalent H1+ atoms. All H–H bond lengths are 1.22 Å. In the third H1+ site, H1+ is bonded in a 1-coordinate geometry to one H1+ and one O2- atom. The H–H bond length is 0.81 Å. The H–O bond length is 1.75 Å. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two H1+ atoms. S2- is bonded in a tetrahedral geometry to one H1+ and three equivalent O2- atoms. All S–O bond lengths are 1.48 Å. O2- is bonded in a single-bond geometry to one H1+ and one S2- atom. In the Ca3SiCO7 framework, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.41 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.66 Å. C2- is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Si4+ atom.
DOI: 10.17188/1710754
title: Materials Data on Ta2OsPd by Materials Project

description: Ta2OsPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2OsPd ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Os and one Pd atom. The Ta–Os bond length is 2.30 Å. The Ta–Pd bond length is 2.54 Å. Os is bonded in a linear geometry to two equivalent Ta atoms. Pd is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1710755
title: Materials Data on NdH24C4I3(NO)8 by Materials Project

description: NdC4H24(NO)8(I)3 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two NdC4H24(NO)8 clusters. In each NdC4H24(NO)8 cluster, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.55 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. There are twelve 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms.
DOI: 10.17188/1710756
title: Materials Data on Tl(MoSe)3 by Materials Project

description: Tl(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mo is bonded in a distorted see-saw-like geometry to six equivalent Mo and four equivalent Se atoms. There are two shorter (2.67 Å) and four longer (2.73 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.63–2.71 Å. Tl is bonded in a trigonal planar geometry to three equivalent Se atoms. All Tl–Se bond lengths are 3.15 Å. Se is bonded in a 5-coordinate geometry to four equivalent Mo and one Tl atom.
DOI: 10.17188/1710757
title: Materials Data on Ca2V2O9 by Materials Project

description: Ca2V2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.04 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the second V site, V is bonded to four O atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one V atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one V atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Ca and one V atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Ca and one V atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one V atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom.
DOI: 10.17188/1710758
title: Materials Data on NbCu3(SeS)2 by Materials Project

description: NbCu3(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form NbSe2S2 tetrahedra that share edges with six CuSe2S2 tetrahedra. Both Nb–Se bond lengths are 2.46 Å. Both Nb–S bond lengths are 2.34 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight CuSe2S2 tetrahedra and edges with two equivalent NbSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.51 Å. Both Cu–S bond lengths are 2.34 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight equivalent CuSe2S2 tetrahedra and edges with two equivalent NbSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.48 Å. Both Cu–S bond lengths are 2.36 Å. Se2- is bonded to one Nb5+ and three Cu1+ atoms to form distorted SeNbCu3 tetrahedra that share corners with two equivalent SeNbCu3 tetrahedra, corners with four equivalent SNbCu3 tetrahedra, an edgeedge with one SeNbCu3 tetrahedra, and edges with two equivalent SNbCu3 tetrahedra. S2- is bonded to one Nb5+ and three Cu1+ atoms to form distorted SNbCu3 tetrahedra that share corners with two equivalent SNbCu3 tetrahedra, corners with four equivalent SeNbCu3 tetrahedra, an edgeedge with one SNbCu3 tetrahedra, and edges with two equivalent SeNbCu3 tetrahedra.