cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711772
title: Materials Data on U8CoSe17 by Materials Project

description: U8CoSe17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–3.02 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.85–2.90 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.81–3.06 Å. Co2+ is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.35 Å) and four longer (2.50 Å) Co–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U4+ atoms to form distorted SeU4 trigonal pyramids that share corners with two equivalent SeU6 octahedra, corners with six equivalent SeU3Co tetrahedra, edges with two equivalent SeU3Co tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 39°. In the second Se2- site, Se2- is bonded to six U4+ atoms to form SeU6 octahedra that share corners with four equivalent SeU3Co tetrahedra and corners with four equivalent SeU4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded to three U4+ and one Co2+ atom to form distorted SeU3Co tetrahedra that share a cornercorner with one SeU6 octahedra, corners with five equivalent SeU3Co tetrahedra, corners with three equivalent SeU4 trigonal pyramids, edges with two equivalent SeU3Co tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U4+ and one Co2+ atom. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.
DOI: 10.17188/1711773
title: Materials Data on Sm2MgS4 by Materials Project

description: MgSm2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.53 Å. Sm3+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent SmS6 octahedra. All Sm–S bond lengths are 2.81 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Sm3+ atoms.
DOI: 10.17188/1711775
title: Materials Data on LiCoSiO4 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: 10.17188/1711777
title: Materials Data on NaNi2H3(SO5)2 by Materials Project

description: NaNi2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.80 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. There are three 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.23 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are eight 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 to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ni2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ni2+, and one S6+ atom.
DOI: 10.17188/1711778
title: Materials Data on NaUVO6 by Materials Project

description: NaUVO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.83 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.42 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.63–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one U6+, and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one V5+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two equivalent U6+, and one V5+ atom to form distorted corner-sharing ONaU2V tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one U6+ atom.
DOI: 10.17188/1711779
title: Materials Data on CrSiTc2 by Materials Project

description: CrTc2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrTc2Si ribbons oriented in the (0, 1, 0) direction. Cr2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Cr–Tc bond lengths are 2.59 Å. Tc3- is bonded in a linear geometry to one Cr2+ and one Si4+ atom. The Tc–Si bond length is 2.21 Å. Si4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1711780
title: Materials Data on Li8VCo3(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: 10.17188/1711781
title: Materials Data on CsV2I3O13 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: 10.17188/1711782
title: Materials Data on FeCuPd2 by Materials Project

description: FePd2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two FePd2Cu ribbons oriented in the (1, 0, 0) direction. Fe is bonded in a linear geometry to two equivalent Pd atoms. Both Fe–Pd bond lengths are 2.28 Å. Pd is bonded in a linear geometry to one Fe and one Cu atom. The Pd–Cu bond length is 2.49 Å. Cu is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1711783
title: Materials Data on Nd(BrO6)3 by Materials Project

description: Nd(O6Br)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four Nd(O6Br)3 clusters. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.38–3.13 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the second O site, O is bonded in a water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the third O site, O is bonded in a distorted water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the fourth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the fifth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the sixth O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.45 Å. In the seventh O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) O–O bond length. In the eighth O site, O is bonded in a single-bond geometry to one Nd atom. In the ninth O site, O is bonded in a single-bond geometry to one Nd atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Nd and two equivalent O atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Nd and two O atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1711784
title: Materials Data on ZrCrAgS4 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: 10.17188/1711785
title: Materials Data on Rb2VCuS2 by Materials Project

description: Rb2VCuS2 crystallizes in the orthorhombic Fddd space group. The structure is one-dimensional and consists of sixteen Rb2VCuS2 ribbons oriented in the (1, 0, 0) direction. Rb is bonded in a distorted bent 120 degrees geometry to two equivalent S atoms. There are one shorter (3.13 Å) and one longer (3.24 Å) Rb–S bond lengths. V is bonded in a distorted linear geometry to two equivalent S atoms. Both V–S bond lengths are 2.29 Å. Cu is bonded in a distorted linear geometry to two equivalent S atoms. Both Cu–S bond lengths are 2.18 Å. S is bonded in a 4-coordinate geometry to two equivalent Rb, one V, and one Cu atom.
DOI: 10.17188/1711786
title: Materials Data on TbTiFe11N by Materials Project

description: TbTiFe11N crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Tb–Ti bond length is 3.18 Å. There are a spread of Tb–Fe bond distances ranging from 3.10–3.31 Å. Both Tb–N bond lengths are 2.41 Å. Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.94 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. There are four shorter (2.50 Å) and two longer (2.67 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with ten equivalent FeTb2TiFe9 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, edges with four equivalent FeTb2TiFe9 cuboctahedra, faces with six equivalent FeTb2TiFe9 cuboctahedra, and faces with two equivalent NTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.64 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.96 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. N is bonded to two equivalent Tb and four Fe atoms to form NTb2Fe4 octahedra that share corners with eight equivalent FeTb2TiFe9 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, and faces with eight equivalent FeTb2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1711787
title: Materials Data on Ca2YAs(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: 10.17188/1711788
title: Materials Data on CeAs3 by Materials Project

description: CeAs3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent As1- atoms to form a mixture of face and corner-sharing CeAs12 cuboctahedra. All Ce–As bond lengths are 3.08 Å. As1- is bonded in a square co-planar geometry to four equivalent Ce3+ atoms.
DOI: 10.17188/1711789
title: Materials Data on Li2Fe2(SO4)3 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: 10.17188/1711790
title: Materials Data on LiV(PO3)3 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: 10.17188/1711791
title: Materials Data on Gd2MgRu by Materials Project

description: MgGd2Ru is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Gd atoms. All Mg–Gd bond lengths are 3.11 Å. Gd is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ru atoms. All Gd–Ru bond lengths are 3.11 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1711792
title: Materials Data on Bi26W4O51 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: 10.17188/1711793
title: Materials Data on EuMnO3 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: 10.17188/1711794
title: Materials Data on BaO10 by Materials Project

description: BaO10 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BaO10 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.10 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. In the fourth O site, O is bonded in a water-like geometry to one Ba and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba and two O atoms. The O–O bond length is 1.34 Å. In the seventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom. The O–O bond length is 1.38 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. In the ninth O site, O is bonded in a water-like geometry to one Ba and one O atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ba and two O atoms.
DOI: 10.17188/1711795
title: Materials Data on NdIn2Rh by Materials Project

description: NdRhIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to three equivalent Rh and ten equivalent In atoms. There are one shorter (2.96 Å) and two longer (3.14 Å) Nd–Rh bond lengths. There are a spread of Nd–In bond distances ranging from 3.36–3.52 Å. Rh is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. There are two shorter (2.81 Å) and four longer (2.84 Å) Rh–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Nd and three equivalent Rh atoms.
DOI: 10.17188/1711797
title: Materials Data on Na5Eu4Si4O16F by Materials Project

description: Na5Eu4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.90 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.66 Å) and four longer (2.89 Å) Na–O bond lengths. Both Na–F bond lengths are 2.77 Å. Eu3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Eu–O bond distances ranging from 2.34–2.63 Å. The Eu–F bond length is 2.57 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Eu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Eu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Eu3+, and one Si4+ atom. F1- is bonded to two equivalent Na1+ and four equivalent Eu3+ atoms to form distorted corner-sharing FNa2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1711799
title: Materials Data on SnGeSe2 by Materials Project

description: SnGeSe2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two SnGeSe2 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.80 Å) and one longer (2.82 Å) Sn–Se bond lengths. Ge2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.57 Å) and two longer (2.63 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn2+ and one Ge2+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1711800
title: Materials Data on Li2TlSb by Materials Project

description: Li2TlSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to four equivalent Tl1+ and four equivalent Sb3- atoms. All Li–Tl bond lengths are 3.06 Å. All Li–Sb bond lengths are 3.06 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.