cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675967
title: Materials Data on BaSr2In6O12 by Materials Project

description: BaSr2In6O12 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.26 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.52 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.51 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–O bond distances ranging from 2.21–2.28 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–O bond distances ranging from 2.19–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OSr2In3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OSr2In3 square pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three In3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three In3+ atoms.
DOI: 10.17188/1675968
title: Materials Data on Cs2KAsBr6 by Materials Project

description: Cs2KAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 4.14 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.17 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one As3+ atom.
DOI: 10.17188/1675969
title: Materials Data on CaAgN 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: 10.17188/1675971
title: Materials Data on PbBrO by Materials Project

description: PbOBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb is bonded in a 3-coordinate geometry to three equivalent O and five equivalent Br atoms. All Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.10–3.38 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent Pb atoms. Br is bonded in a 1-coordinate geometry to five equivalent Pb atoms.
DOI: 10.17188/1675972
title: Materials Data on K8Hf(MoO4)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: 10.17188/1675973
title: Materials Data on EuHCl by Materials Project

description: EuHCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Cl1- atoms. All Eu–H bond lengths are 2.44 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Eu–Cl bond lengths. H1- is bonded to four equivalent Eu2+ atoms to form a mixture of edge and corner-sharing HEu4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Eu2+ atoms.
DOI: 10.17188/1675974
title: Materials Data on NdAl4Ni by Materials Project

description: NdNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Nd–Ni bond lengths are 3.30 Å. There are a spread of Nd–Al bond distances ranging from 3.02–3.33 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Nd and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.30–2.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and six Al atoms. There are four shorter (2.91 Å) and two longer (3.04 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to three equivalent Nd, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Nd, three equivalent Ni, and one Al atom.
DOI: 10.17188/1675975
title: Materials Data on Li3Mn2P2(CO7)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: 10.17188/1675977
title: Materials Data on YbAg3 by Materials Project

description: YbAg3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Ag atoms to form a mixture of face and corner-sharing YbAg12 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.12 Å) Yb–Ag bond lengths. Ag is bonded in a distorted see-saw-like geometry to four equivalent Yb atoms.
DOI: 10.17188/1675978
title: Materials Data on Co3Si6N11 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: 10.17188/1675979
title: Materials Data on MgTl2Pb16(Br9O4)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: 10.17188/1675981
title: Materials Data on Sr2LaMnCoO7 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: 10.17188/1675982
title: Materials Data on LaNdIr2 by Materials Project

description: NdLaIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Nd–Ir bond lengths are 3.10 Å. La is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All La–Ir bond lengths are 3.10 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent La atoms.
DOI: 10.17188/1675983
title: Materials Data on Mn(PO3)4 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: 10.17188/1675984
title: Materials Data on Li4MnSb(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: 10.17188/1675985
title: Materials Data on Cs2TcF6 by Materials Project

description: Cs2TcF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent TcF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with three equivalent TcF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–F bond distances ranging from 3.22–3.32 Å. Tc4+ is bonded to six equivalent F1- atoms to form TcF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent CsF12 cuboctahedra. All Tc–F bond lengths are 1.98 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Tc4+ atom.
DOI: 10.17188/1675986
title: Materials Data on Zr2NiSe4 by Materials Project

description: Zr2NiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr3+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent ZrSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.71 Å) and two longer (2.74 Å) Zr–Se bond lengths. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent ZrSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.52 Å) and four longer (2.57 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Zr3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded to three equivalent Zr3+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing SeZr3Ni2 square pyramids.
DOI: 10.17188/1675987
title: Materials Data on LiV2(CO3)4 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: 10.17188/1675988
title: Materials Data on Sr2LiOsO6 by Materials Project

description: LiSr2OsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.06 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent OsO6 octahedra. All Sr–O bond lengths are 2.81 Å. Os7+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Sr2+, and one Os7+ atom.
DOI: 10.17188/1675989
title: Materials Data on Zn9Fe21O40 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: 10.17188/1675990
title: Materials Data on Ba2TbSnO6 by Materials Project

description: Ba2TbSnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TbO6 octahedra, and faces with four equivalent SnO6 octahedra. All Ba–O bond lengths are 3.06 Å. Tb4+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–O bond lengths are 2.25 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb4+, and one Sn4+ atom.
DOI: 10.17188/1675991
title: Materials Data on K2LiDyCl6 by Materials Project

description: K2LiDyCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent DyCl6 octahedra. All K–Cl bond lengths are 3.67 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.56 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.62 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Dy3+ atom.
DOI: 10.17188/1675992
title: Materials Data on Th3In by Materials Project

description: Th3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent In atoms to form distorted ThTh8In4 cuboctahedra that share corners with twelve equivalent ThTh8In4 cuboctahedra, edges with eight equivalent InTh12 cuboctahedra, edges with sixteen equivalent ThTh8In4 cuboctahedra, faces with four equivalent InTh12 cuboctahedra, and faces with fourteen equivalent ThTh8In4 cuboctahedra. All Th–Th bond lengths are 3.51 Å. All Th–In bond lengths are 3.51 Å. In is bonded to twelve equivalent Th atoms to form InTh12 cuboctahedra that share corners with twelve equivalent InTh12 cuboctahedra, edges with twenty-four equivalent ThTh8In4 cuboctahedra, faces with six equivalent InTh12 cuboctahedra, and faces with twelve equivalent ThTh8In4 cuboctahedra.
DOI: 10.17188/1675993
title: Materials Data on Rb2InHgBr6 by Materials Project

description: Rb2HgInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Rb–Br bond lengths are 4.02 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.93 Å. In2+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.75 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg2+, and one In2+ atom.
DOI: 10.17188/1675995
title: Materials Data on PuP2H4CO7 by Materials Project

description: PuCP2H4O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pu4+ is bonded to seven O2- atoms to form distorted PuO7 pentagonal bipyramids that share corners with six PCO3 tetrahedra. There are a spread of Pu–O bond distances ranging from 2.21–2.42 Å. C4- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent PuO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent PuO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. 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 C4- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Pu4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Pu4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu4+ and one P5+ atom.
DOI: 10.17188/1675996
title: Materials Data on Sr2As2O7 by Materials Project

description: Sr2As2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.10 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two As5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom.
DOI: 10.17188/1675997
title: Materials Data on Sn2(PCl8)3 by Materials Project

description: (SnCl6)2(PCl4)3 crystallizes in the tetragonal P4_2/mbc space group. The structure is zero-dimensional and consists of twelve [pcl4]+1 molecules and eight SnCl6 clusters. In each SnCl6 cluster, Sn is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.46–2.49 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sn atom.