cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751426
title: Materials Data on CeSiRu2C by Materials Project

description: CeRu2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. All Ce–Si bond lengths are 3.14 Å. All Ce–C bond lengths are 2.71 Å. Ru+2.50+ is bonded to three equivalent Si4- and one C4- atom to form a mixture of edge and corner-sharing RuSi3C tetrahedra. There are two shorter (2.49 Å) and one longer (2.50 Å) Ru–Si bond lengths. The Ru–C bond length is 1.88 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Ce3+ and six equivalent Ru+2.50+ atoms. C4- is bonded to four equivalent Ce3+ and two equivalent Ru+2.50+ atoms to form a mixture of edge and corner-sharing CCe4Ru2 octahedra. The corner-sharing octahedral tilt angles are 25°.
DOI: 10.17188/1751428
title: Materials Data on KB5(H2O3)4 by Materials Project

description: KB5H8O12 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of two KB5H8O12 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.78 Å) and two longer (2.97 Å) K–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. 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 1.36–1.41 Å. In the third 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 1.36–1.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms.
DOI: 10.17188/1751429
title: Materials Data on Tm2(Ni5B3)3 by Materials Project

description: TmTm(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight thulium molecules and one Tm(Ni5B3)3 framework. In the Tm(Ni5B3)3 framework, Tm3+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Tm–B bond distances ranging from 2.76–2.93 Å. There are ten inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.15 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.56 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.15 Å. In the fourth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.13 Å. In the fifth Ni+1.40+ site, Ni+1.40+ is bonded in an octahedral geometry to six B3- atoms. There are two shorter (2.33 Å) and four longer (2.50 Å) Ni–B bond lengths. In the sixth Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.01 Å) and two longer (2.14 Å) Ni–B bond lengths. In the seventh Ni+1.40+ site, Ni+1.40+ is bonded in a distorted T-shaped geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.56 Å. In the eighth Ni+1.40+ site, Ni+1.40+ is bonded in a see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.15 Å. In the ninth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.02 Å) and two longer (2.08 Å) Ni–B bond lengths. In the tenth Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.14–2.23 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.99 Å. In the second B3- site, B3- is bonded to seven Ni+1.40+ atoms to form distorted corner-sharing BNi7 pentagonal bipyramids. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. The B–B bond length is 1.88 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.70 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom.
DOI: 10.17188/1751430
title: Materials Data on Sr2RuN3 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: 10.17188/1751431
title: Materials Data on Re3S4O8F by Materials Project

description: (Re3S4O7F)2O2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two Re3S4O7F ribbons oriented in the (1, 0, 2) direction. In each Re3S4O7F ribbon, there are three inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one F1- atom. There are a spread of Re–S bond distances ranging from 2.36–2.43 Å. The Re–F bond length is 1.97 Å. In the second Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.35–2.51 Å. The Re–O bond length is 1.72 Å. In the third Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.40–2.45 Å. The Re–O bond length is 1.73 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the second S site, S is bonded in a 4-coordinate geometry to three Re+5.67+ atoms. In the third S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the fourth S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.12 Å) O–O bond length. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ and one O2- atom. The O–O bond length is 2.96 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.23 Å) and one longer (3.09 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.11 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. F1- is bonded in a single-bond geometry to one Re+5.67+ atom.
DOI: 10.17188/1751432
title: Materials Data on Y2CdAu by Materials Project

description: Y2AuCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2AuCd ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Au and one Cd atom. The Y–Au bond length is 2.71 Å. The Y–Cd bond length is 3.25 Å. Au is bonded in a linear geometry to two equivalent Y atoms. Cd is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1751433
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is trigonal omega-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form edge-sharing CeSe6 octahedra. All Ce–Se bond lengths are 2.87 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1751434
title: Materials Data on SbPb2S2I3 by Materials Project

description: Pb2SbS2I3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to two S2- and six I1- atoms. There are one shorter (2.94 Å) and one longer (3.12 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.17–3.93 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three S2- and five I1- atoms. There are one shorter (2.84 Å) and two longer (2.87 Å) Pb–S bond lengths. There are a spread of Pb–I bond distances ranging from 3.50–3.78 Å. Sb3+ is bonded in a 5-coordinate geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.44 Å) and two longer (2.66 Å) Sb–S bond lengths. Both Sb–I bond lengths are 3.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the second S2- site, S2- is bonded to two Pb2+ and two equivalent Sb3+ atoms to form distorted corner-sharing SSb2Pb2 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to four Pb2+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1751436
title: Materials Data on Yb3Pm by Materials Project

description: Yb3Pm is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Pm atoms. All Yb–Yb bond lengths are 3.64 Å. All Yb–Pm bond lengths are 3.64 Å. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Yb and six equivalent Pm atoms. All Yb–Pm bond lengths are 4.21 Å. Pm is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.
DOI: 10.17188/1751437
title: Materials Data on CoH19S3N5O11 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: 10.17188/1751438
title: Materials Data on CaHoZn2 by Materials Project

description: CaHoZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ca–Zn bond lengths are 3.11 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ho–Zn bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ho atoms.
DOI: 10.17188/1751439
title: Materials Data on Li35(FeO4)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: 10.17188/1751440
title: Materials Data on K3PrBr6 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: 10.17188/1751441
title: Materials Data on Tm2Ni2Pb by Materials Project

description: Tm2Ni2Pb crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Pb atoms. There are four shorter (2.81 Å) and two longer (2.91 Å) Tm–Ni bond lengths. All Tm–Pb bond lengths are 3.35 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Tm, two equivalent Ni, and one Pb atom. Both Ni–Ni bond lengths are 2.45 Å. The Ni–Pb bond length is 2.82 Å. Pb is bonded in a 10-coordinate geometry to eight equivalent Tm and two equivalent Ni atoms.
DOI: 10.17188/1751442
title: Materials Data on MgSi(HO2)2 by Materials Project

description: MgSiO2(OH)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight equivalent SiO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mg–O bond distances ranging from 2.00–2.20 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with eight equivalent MgO6 octahedra and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.71–1.94 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, two equivalent Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Si4+, and one H1+ atom.
DOI: 10.17188/1751443
title: Materials Data on Dy2VFeO6 by Materials Project

description: Dy2VFeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.66 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are four shorter (1.98 Å) and two longer (2.04 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+, one V3+, and one Fe3+ atom to form distorted corner-sharing ODy2VFe trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+, one V3+, and one Fe3+ atom.
DOI: 10.17188/1751444
title: Materials Data on Ce3Ta(Cl3O2)2 by Materials Project

description: Ce3Ta(O2Cl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 2-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both Ce–O bond lengths are 2.38 Å. There are a spread of Ce–Cl bond distances ranging from 2.89–3.10 Å. Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There is three shorter (1.91 Å) and two longer (1.98 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ce3+ atoms.
DOI: 10.17188/1751446
title: Materials Data on EuTh3 by Materials Project

description: Th3Eu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Eu atoms to form ThEu4Th8 cuboctahedra that share corners with four equivalent EuTh12 cuboctahedra, corners with fourteen equivalent ThEu4Th8 cuboctahedra, edges with six equivalent EuTh12 cuboctahedra, edges with twelve equivalent ThEu4Th8 cuboctahedra, faces with four equivalent EuTh12 cuboctahedra, and faces with sixteen equivalent ThEu4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.57–3.62 Å. There are two shorter (3.59 Å) and two longer (3.63 Å) Th–Eu bond lengths. Eu is bonded to twelve equivalent Th atoms to form EuTh12 cuboctahedra that share corners with six equivalent EuTh12 cuboctahedra, corners with twelve equivalent ThEu4Th8 cuboctahedra, edges with eighteen equivalent ThEu4Th8 cuboctahedra, faces with eight equivalent EuTh12 cuboctahedra, and faces with twelve equivalent ThEu4Th8 cuboctahedra.
DOI: 10.17188/1751447
title: Materials Data on Tb5BiPd2 by Materials Project

description: Tb5Pd2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Pd and two equivalent Bi atoms to form distorted TbBi2Pd4 octahedra that share corners with six equivalent TbBi2Pd4 octahedra, corners with sixteen equivalent TbBi2Pd3 trigonal bipyramids, and faces with eight equivalent TbBi2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Tb–Pd bond lengths are 3.06 Å. Both Tb–Bi bond lengths are 3.44 Å. In the second Tb site, Tb is bonded to three equivalent Pd and two equivalent Bi atoms to form distorted TbBi2Pd3 trigonal bipyramids that share corners with four equivalent TbBi2Pd4 octahedra, corners with twelve equivalent TbBi2Pd3 trigonal bipyramids, edges with seven equivalent TbBi2Pd3 trigonal bipyramids, faces with two equivalent TbBi2Pd4 octahedra, and a faceface with one TbBi2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are two shorter (3.00 Å) and one longer (3.02 Å) Tb–Pd bond lengths. Both Tb–Bi bond lengths are 3.34 Å. Pd is bonded in a 8-coordinate geometry to eight Tb atoms. Bi is bonded in a distorted q6 geometry to ten Tb atoms.
DOI: 10.17188/1751448
title: Materials Data on ThTe2MoO9 by Materials Project

description: ThMoTe2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.93 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.72 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Mo6+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Te4+ atom.