cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688877
title: Materials Data on CrNi2BO5 by Materials Project

description: Ni2CrO2BO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four NiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. There are a spread of Cr–O bond distances ranging from 1.99–2.08 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.02 Å) and four longer (2.13 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Ni–O bond distances ranging from 1.97–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, two equivalent Ni2+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Cr3+ and two Ni2+ atoms to form distorted OCr2Ni2 tetrahedra that share corners with three equivalent OCr2Ni3 square pyramids, corners with three equivalent OCr2Ni2 tetrahedra, and an edgeedge with one OCr2Ni3 square pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cr3+ and three Ni2+ atoms to form OCr2Ni3 square pyramids that share corners with two equivalent OCr2Ni3 square pyramids, corners with three equivalent OCr2Ni2 tetrahedra, edges with three equivalent OCr2Ni3 square pyramids, and an edgeedge with one OCr2Ni2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Cr3+, two equivalent Ni2+, and one B3+ atom.
DOI: 10.17188/1688878
title: Materials Data on MnNi(BiO3)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: 10.17188/1688879
title: Materials Data on Cu2C4NCl5 by Materials Project

description: (CuCl)2C4NCl3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four C4NCl3 clusters and two CuCl ribbons oriented in the (1, 0, 0) direction. In each C4NCl3 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to two C+1.50+ atoms. Both C–C bond lengths are 1.29 Å. In the second C+1.50+ site, C+1.50+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.28 Å. There is one shorter (1.71 Å) and one longer (1.73 Å) C–Cl bond length. In the third C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one C+1.50+ and one Cl1- atom. The C–Cl bond length is 1.68 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. The C–N bond length is 1.23 Å. N3- is bonded in a bent 150 degrees geometry to two C+1.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one C+1.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.50+ atom. In each CuCl ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Cu–Cl bond lengths are 2.13 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.15–2.88 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.
DOI: 10.17188/1688880
title: Materials Data on Ag3AsS3 by Materials Project

description: Ag3AsS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–2.71 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one As3+ and two equivalent S2- atoms. The Ag–As bond length is 2.56 Å. There are one shorter (2.47 Å) and one longer (2.96 Å) Ag–S bond lengths. As3+ is bonded in a distorted T-shaped geometry to one Ag1+ and two equivalent S2- atoms. There are one shorter (2.29 Å) and one longer (2.40 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent As3+ atoms.
DOI: 10.17188/1688881
title: Materials Data on TcF4 by Materials Project

description: TcF4 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TcF4 ribbons oriented in the (1, 0, 0) direction. Tc4+ is bonded to six F1- atoms to form edge-sharing TcF6 octahedra. There are a spread of Tc–F bond distances ranging from 1.86–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Tc4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to two equivalent Tc4+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Tc4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Tc4+ atom.
DOI: 10.17188/1688882
title: Materials Data on NdCoSb2 by Materials Project

description: NdCoSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.29 Å) and four longer (3.35 Å) Nd–Sb bond lengths. Co2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing CoSb4 tetrahedra. All Co–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Co2+ atoms.
DOI: 10.17188/1688883
title: Materials Data on MnH6(CO3)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: 10.17188/1688884
title: Materials Data on Li5V2P5O18 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: 10.17188/1688885
title: Materials Data on Li6Eu5Sn9 by Materials Project

description: Li6Eu5Sn9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to two equivalent Eu and four Sn atoms to form distorted edge-sharing LiEu2Sn4 tetrahedra. Both Li–Eu bond lengths are 3.66 Å. There are a spread of Li–Sn bond distances ranging from 2.83–3.05 Å. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three Eu and five Sn atoms. There are one shorter (3.31 Å) and two longer (3.52 Å) Li–Eu bond lengths. There are a spread of Li–Sn bond distances ranging from 2.77–3.35 Å. In the third Li site, Li is bonded in a distorted trigonal non-coplanar geometry to two Eu and three Sn atoms. There are one shorter (3.52 Å) and one longer (3.76 Å) Li–Eu bond lengths. There are two shorter (2.87 Å) and one longer (2.90 Å) Li–Sn bond lengths. There are four inequivalent Eu sites. In the first Eu site, Eu is bonded in a 8-coordinate geometry to two equivalent Li and eight Sn atoms. There are four shorter (3.47 Å) and four longer (3.59 Å) Eu–Sn bond lengths. In the second Eu site, Eu is bonded in a 10-coordinate geometry to four Li and ten Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.44–3.56 Å. In the third Eu site, Eu is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.41–3.66 Å. In the fourth Eu site, Eu is bonded in a 5-coordinate geometry to four Li and seven Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.35–3.54 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Eu, and two Sn atoms. There are one shorter (2.91 Å) and one longer (2.93 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three Li, four Eu, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Li, three Eu, and two Sn atoms. The Sn–Sn bond length is 2.94 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Li, three Eu, and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Eu, and two Sn atoms. The Sn–Sn bond length is 2.91 Å.
DOI: 10.17188/1688886
title: Materials Data on Rb3GaBr6 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: 10.17188/1688887
title: Materials Data on PmInO3 by Materials Project

description: PmInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm3+ is bonded to twelve equivalent O2- atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Pm–O bond lengths are 2.93 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent PmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Pm3+ and two equivalent In3+ atoms.
DOI: 10.17188/1688888
title: Materials Data on CaEuZn2 by Materials Project

description: CaEuZn2 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 3.21 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Eu–Zn bond lengths are 3.21 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Eu atoms.
DOI: 10.17188/1688889
title: Materials Data on Li3ScCl6 by Materials Project

description: (Li)2LiScCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one LiScCl6 framework. In the LiScCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent ScCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.49 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.47 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Sc3+ atom.
DOI: 10.17188/1688891
title: Materials Data on Cd3PI3 by Materials Project

description: Cd3PI3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent P3- and two I1- atoms to form corner-sharing CdP2I2 tetrahedra. Both Cd–P bond lengths are 2.52 Å. Both Cd–I bond lengths are 3.05 Å. In the second Cd2+ site, Cd2+ is bonded to one P3- and three I1- atoms to form corner-sharing CdPI3 tetrahedra. The Cd–P bond length is 2.51 Å. There are one shorter (2.86 Å) and two longer (2.95 Å) Cd–I bond lengths. In the third Cd2+ site, Cd2+ is bonded to one P3- and three I1- atoms to form corner-sharing CdPI3 tetrahedra. The Cd–P bond length is 2.51 Å. There are one shorter (2.86 Å) and two longer (2.96 Å) Cd–I bond lengths. P3- is bonded to four Cd2+ atoms to form corner-sharing PCd4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Cd2+ atoms. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.
DOI: 10.17188/1688892
title: Materials Data on YBCO7 by Materials Project

description: YBCO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.63 Å. B is bonded in a 4-coordinate geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.38–1.53 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Y and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one Y and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Y and one C atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Y and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Y, one B, and one O atom. The O–O bond length is 1.45 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Y and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Y, one B, and one O atom.
DOI: 10.17188/1688895
title: Materials Data on AlV2O4 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: 10.17188/1688896
title: Materials Data on YMg2 by Materials Project

description: Mg2Y is Cubic Laves structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Y atoms to form a mixture of corner, edge, and face-sharing MgY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. All Mg–Y bond lengths are 3.55 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Y atoms to form a mixture of corner, edge, and face-sharing MgY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are four shorter (3.52 Å) and two longer (3.58 Å) Mg–Y bond lengths. Y is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Y atoms. There are one shorter (3.59 Å) and three longer (3.73 Å) Y–Y bond lengths.
DOI: 10.17188/1688897
title: Materials Data on Sm3Tl5 by Materials Project

description: Sm3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Sm–Tl bond distances ranging from 3.13–3.68 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Sm–Tl bond distances ranging from 3.27–3.55 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five Sm and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.28–3.37 Å. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Sm and four Tl atoms. There are two shorter (3.17 Å) and one longer (3.38 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Sm and four Tl atoms.
DOI: 10.17188/1688898
title: Materials Data on CrAgSnSe4 by Materials Project

description: CrAgSnSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent AgSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent SnSe6 octahedra. There are two shorter (2.55 Å) and four longer (2.59 Å) Cr–Se bond lengths. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra and corners with six equivalent SnSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are two shorter (2.63 Å) and two longer (2.64 Å) Ag–Se bond lengths. Sn4+ is bonded to six Se2- atoms to form SnSe6 octahedra that share corners with six equivalent AgSe4 tetrahedra, edges with two equivalent SnSe6 octahedra, and edges with four equivalent CrSe6 octahedra. All Sn–Se bond lengths are 2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Ag1+, and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Ag1+, and one Sn4+ atom.
DOI: 10.48320/333990ee-b16e-4c1f-bf13-58857ba4bd46
title: Protest Events, Photos, and Slogans (PEPS)
DOI: 10.17188/1688899
title: Materials Data on MgZn by Materials Project

description: MgZn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to seven equivalent Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.88–2.97 Å. Zn is bonded in a 9-coordinate geometry to seven equivalent Mg and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.73 Å.
DOI: 10.17188/1688900
title: Materials Data on Cs2RbYCl6 by Materials Project

description: Cs2RbYCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent YCl6 octahedra. All Cs–Cl bond lengths are 4.10 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.14 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Y3+ atom.
DOI: 10.17188/1688901
title: Materials Data on Cd3Ir by Materials Project

description: IrCd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Cd atoms to form IrCd12 cuboctahedra that share corners with four equivalent IrCd12 cuboctahedra, edges with eight equivalent IrCd12 cuboctahedra, edges with sixteen equivalent CdCd8Ir4 cuboctahedra, faces with four equivalent IrCd12 cuboctahedra, and faces with eight equivalent CdCd8Ir4 cuboctahedra. There are four shorter (2.91 Å) and eight longer (3.02 Å) Ir–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Ir and eight Cd atoms to form distorted CdCd8Ir4 cuboctahedra that share corners with twelve equivalent CdCd8Ir4 cuboctahedra, edges with eight equivalent IrCd12 cuboctahedra, edges with eight equivalent CdCd8Ir4 cuboctahedra, faces with four equivalent IrCd12 cuboctahedra, and faces with ten equivalent CdCd8Ir4 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.02 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a distorted square co-planar geometry to four equivalent Ir and eight equivalent Cd atoms.
DOI: 10.17188/1688902
title: Materials Data on NdMnO3 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