cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666632
title: Materials Data on BaSrMn2O6 by Materials Project

description: BaSrMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six shorter (2.83 Å) and six longer (2.95 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are six shorter (2.83 Å) and six longer (2.84 Å) Sr–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Mn4+ atoms.
DOI: 10.17188/1666633
title: Materials Data on Ca3Cr2O7 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: 10.17188/1666634
title: Materials Data on Tb2B6Os by Materials Project

description: Tb2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tb+3.50+ sites. In the first Tb+3.50+ site, Tb+3.50+ is bonded in a 6-coordinate geometry to three equivalent Os1- and fourteen B1- atoms. There are two shorter (3.09 Å) and one longer (3.21 Å) Tb–Os bond lengths. There are a spread of Tb–B bond distances ranging from 2.74–2.83 Å. In the second Tb+3.50+ site, Tb+3.50+ is bonded in a 12-coordinate geometry to two equivalent Os1- and twelve B1- atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) Tb–Os bond lengths. There are four shorter (2.62 Å) and eight longer (2.64 Å) Tb–B bond lengths. Os1- is bonded in a 12-coordinate geometry to five Tb+3.50+ and ten B1- atoms. There are a spread of Os–B bond distances ranging from 2.35–2.42 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to four equivalent Tb+3.50+, two equivalent Os1-, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.79–1.85 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. There is one shorter (1.73 Å) and one longer (1.89 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to six Tb+3.50+ and three B1- atoms. The B–B bond length is 2.18 Å.
DOI: 10.17188/1666635
title: Materials Data on RbMg6Nb by Materials Project

description: RbMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Nb2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with four equivalent MgRb2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.39–3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent Nb atoms to form distorted MgRb2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgRb2Mg8Nb2 cuboctahedra, edges with four equivalent RbMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgRb2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.32 Å. There are one shorter (3.37 Å) and one longer (3.41 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.04 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.05 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.05 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent RbMg12 cuboctahedra, and faces with four equivalent MgRb2Mg8Nb2 cuboctahedra.
DOI: 10.17188/1666637
title: Materials Data on MnGaPd2 by Materials Project

description: Pd2MnGa crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to six Pd and four equivalent Ga atoms. There are a spread of Mn–Pd bond distances ranging from 2.64–2.83 Å. All Mn–Ga bond lengths are 2.81 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four equivalent Mn and two equivalent Ga atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Mn and four equivalent Ga atoms. All Pd–Ga bond lengths are 2.61 Å. Ga is bonded in a distorted q6 geometry to four equivalent Mn and six Pd atoms.
DOI: 10.17188/1666638
title: Materials Data on Rb3NiF7 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: 10.17188/1666639
title: Materials Data on LiS by Materials Project

description: LiS crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent S1- atoms. All Li–S bond lengths are 2.40 Å. S1- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1666640
title: Materials Data on Ba3UFeS6 by Materials Project

description: Ba3UFeS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.36 Å. U3+ is bonded to six equivalent S2- atoms to form distorted US6 pentagonal pyramids that share faces with two equivalent FeS6 octahedra. All U–S bond lengths are 2.70 Å. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share faces with two equivalent US6 pentagonal pyramids. All Fe–S bond lengths are 2.57 Å. S2- is bonded to four equivalent Ba2+, one U3+, and one Fe3+ atom to form a mixture of distorted edge, corner, and face-sharing SBa4UFe octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1666641
title: Materials Data on K3Ti2P5S18 by Materials Project

description: K3Ti2P5S18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.36–3.73 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.62 Å. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.49 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS6 octahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.16 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Ti4+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Ti4+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Ti4+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1666642
title: Materials Data on Na3Y(CO4)3 by Materials Project

description: Na3Y(CO4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.77 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.83 Å. In the third Na site, Na is bonded to five O atoms to form corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.50 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Y and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Y, and one C atom. In the fourth O site, O is bonded in a distorted tetrahedral geometry to three Na and one C atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one C atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Y, and one O atom. The O–O bond length is 1.35 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Y, and one C atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one C atom. In the ninth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to two Na, one Y, and one C atom. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Y, and one O atom. In the twelfth O site, O is bonded in a water-like geometry to one Y and one C atom.
DOI: 10.17188/1666643
title: Materials Data on MgScBO4 by Materials Project

description: MgScBO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent ScO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sc–O bond distances ranging from 1.97–2.24 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.01–2.33 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OMg2Sc2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Sc3+ atoms to form distorted OMg2Sc2 trigonal pyramids that share corners with five OMgSc2B tetrahedra, corners with two equivalent OMg2Sc2 trigonal pyramids, and edges with two equivalent OMg2Sc2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two equivalent Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one B3+ atom. In the seventh O2- site, O2- is bonded to one Mg2+, two equivalent Sc3+, and one B3+ atom to form distorted corner-sharing OMgSc2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Mg2+, one Sc3+, and one B3+ atom to form distorted corner-sharing OMg2ScB tetrahedra.
DOI: 10.17188/1666644
title: Materials Data on Gd3Sc2S7 by Materials Project

description: Gd3Sc2S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with two equivalent GdS6 octahedra, corners with six equivalent ScS6 octahedra, an edgeedge with one ScS6 octahedra, edges with three equivalent GdS6 octahedra, edges with two equivalent GdS7 pentagonal bipyramids, and faces with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–72°. There are a spread of Gd–S bond distances ranging from 2.77–3.07 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent ScS6 octahedra, corners with four equivalent GdS7 pentagonal bipyramids, edges with two equivalent GdS6 octahedra, and edges with six equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.72 Å) and four longer (2.73 Å) Gd–S bond lengths. Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one GdS6 octahedra, corners with two equivalent ScS6 octahedra, corners with six equivalent GdS7 pentagonal bipyramids, edges with five equivalent ScS6 octahedra, and an edgeedge with one GdS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–50°. There are a spread of Sc–S bond distances ranging from 2.54–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Gd3+ and three equivalent Sc+2.50+ atoms to form distorted SGd2Sc3 trigonal bipyramids that share corners with five equivalent SGd3Sc tetrahedra, an edgeedge with one SGd3Sc tetrahedra, and edges with four equivalent SGd2Sc3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third S2- site, S2- is bonded to three Gd3+ and one Sc+2.50+ atom to form distorted SGd3Sc tetrahedra that share corners with three equivalent SGd3Sc tetrahedra, corners with five equivalent SGd2Sc3 trigonal bipyramids, and an edgeedge with one SGd2Sc3 trigonal bipyramid. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Sc+2.50+ atoms.
DOI: 10.17188/1666645
title: Materials Data on Sr3Sc2N4 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: 10.17188/1666646
title: Materials Data on Lu2Ge3 by Materials Project

description: Lu2Ge3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.95–3.13 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ge atoms. There are two shorter (2.50 Å) and one longer (2.51 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Lu atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ge atoms.
DOI: 10.17188/1666648
title: Materials Data on MgBi2 by Materials Project

description: Bi2Mg crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Bi2Mg ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.18–3.39 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Bi site, Bi is bonded in a 12-coordinate geometry to two equivalent Mg atoms.
DOI: 10.17188/1666649
title: Materials Data on NiSO10 by Materials Project

description: NiO6SO4 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four NiO6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.86 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1666650
title: Materials Data on RbNd(MoO4)2 by Materials Project

description: RbNd(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.45 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Nd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Nd3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nd3+, and one Mo6+ atom.
DOI: 10.17188/1666652
title: Materials Data on NF by Materials Project

description: NF is Wurtzite structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four monofluoroamine molecules. N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.33 Å. F1- is bonded in a single-bond geometry to one N1+ atom.