cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277979
title: Materials Data on K4UC3O11 by Materials Project

description: K4UO2(CO3)3 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 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.22 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.32 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one U6+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one U6+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one U6+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom.
DOI: 10.17188/1277980
title: Materials Data on BaAl2O4 (SG:182) 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: 10.17188/1277981
title: Materials Data on RbFeF4 by Materials Project

description: RbFeF4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.79–3.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.97–3.39 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–F bond distances ranging from 1.89–2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Fe3+ atom.
DOI: 10.17188/1277982
title: Materials Data on Rb2Hg(CN)4 by Materials Project

description: Rb2Hg(CN)4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six N3- atoms to form distorted edge-sharing RbN6 octahedra. There are two shorter (3.06 Å) and four longer (3.15 Å) Rb–N bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent N3- atoms to form distorted edge-sharing RbN6 octahedra. All Rb–N bond lengths are 3.09 Å. Hg2+ is bonded in a tetrahedral geometry to four C2+ atoms. There are three shorter (2.19 Å) and one longer (2.20 Å) Hg–C bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three Rb1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C2+ atom.
DOI: 10.17188/1277983
title: Materials Data on Ba2NbCrO6 (SG:194) 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: 10.17188/1277984
title: Materials Data on U2Te3 by Materials Project

description: U2Te3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to seven Te2- atoms to form a mixture of distorted corner and edge-sharing UTe7 pentagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.08–3.16 Å. In the second U3+ site, U3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.13–3.59 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five U3+ atoms to form a mixture of distorted corner and edge-sharing TeU5 trigonal bipyramids. In the second Te2- site, Te2- is bonded to five U3+ atoms to form a mixture of distorted corner and edge-sharing TeU5 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five U3+ atoms.
DOI: 10.17188/1277985
title: Materials Data on CsHg2Br5 by Materials Project

description: CsHg2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.84–4.13 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.47–3.38 Å. In the second Hg2+ site, Hg2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.54–3.29 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cs1+ and three Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Hg2+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cs1+ and four Hg2+ atoms.
DOI: 10.17188/1277986
title: Materials Data on CuMoO4 by Materials Project

description: CuMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.13 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.11 Å. In the third Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.18 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–O bond distances ranging from 1.93–2.63 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mo6+ and two Cu2+ atoms.
DOI: 10.17188/1277987
title: Materials Data on Cs2HgBr4 by Materials Project

description: Cs2HgBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.73–4.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.23 Å. Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.64–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to four Cs1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom.
DOI: 10.17188/1277988
title: Materials Data on ScU8S17 by Materials Project

description: U8ScS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.88+ sites. In the first U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.72–2.82 Å. In the second U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.90 Å. In the third U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.67–3.00 Å. Sc3+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Sc–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to six U+3.88+ atoms to form a mixture of corner and face-sharing SU6 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the fifth S2- site, S2- is bonded to three U+3.88+ and one Sc3+ atom to form distorted SScU3 tetrahedra that share a cornercorner with one SU6 octahedra, corners with five equivalent SScU3 tetrahedra, a cornercorner with one SScU3 trigonal pyramid, edges with two equivalent SScU3 tetrahedra, and an edgeedge with one SScU3 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the seventh S2- site, S2- is bonded to three U+3.88+ and one Sc3+ atom to form distorted SScU3 trigonal pyramids that share corners with two equivalent SScU3 tetrahedra, a cornercorner with one SScU3 trigonal pyramid, edges with two equivalent SScU3 tetrahedra, and a faceface with one SU6 octahedra.
DOI: 10.17188/1277989
title: Materials Data on ClF3 by Materials Project

description: ClF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ClF3 clusters. Cl is bonded in a T-shaped geometry to three F atoms. There are a spread of Cl–F bond distances ranging from 1.63–1.78 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom.
DOI: 10.17188/1277991
title: Materials Data on Ca2FeWO6 by Materials Project

description: Ca2WFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.95 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All W–O bond lengths are 1.98 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Fe–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one W6+, and one Fe2+ atom.
DOI: 10.17188/1277992
title: Materials Data on Cs3AlP2 by Materials Project

description: Cs3AlP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.69–3.96 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.53–3.73 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two P3- atoms. There are one shorter (3.67 Å) and one longer (3.71 Å) Cs–P bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.58–3.88 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.62–3.97 Å. In the sixth Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted corner-sharing CsP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.55–3.76 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Al–P bond distances ranging from 2.28–2.38 Å. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.26 Å) and two longer (2.36 Å) Al–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent Al3+ atoms. In the third P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom. In the fourth P3- site, P3- is bonded in a distorted single-bond geometry to six Cs1+ and one Al3+ atom.
DOI: 10.17188/1277993
title: Materials Data on Pb3(IO)2 by Materials Project

description: Pb3I2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four I1- atoms. Both Pb–O bond lengths are 2.32 Å. There are a spread of Pb–I bond distances ranging from 3.24–3.57 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent I1- atoms. There are two shorter (2.45 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.68 Å) and one longer (3.86 Å) Pb–I bond lengths. In the third Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and three equivalent I1- atoms. Both Pb–O bond lengths are 2.27 Å. There are one shorter (3.24 Å) and two longer (3.93 Å) Pb–I bond lengths. O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to seven Pb2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1277994
title: Materials Data on Na3GdBr6 by Materials Project

description: Na3GdBr6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.98–3.69 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.96–3.70 Å. In the third Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six GdBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–Br bond distances ranging from 2.91–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six GdBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–Br bond distances ranging from 2.90–3.09 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six Br1- atoms to form GdBr6 octahedra that share corners with six NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Gd–Br bond distances ranging from 2.82–2.85 Å. In the second Gd3+ site, Gd3+ is bonded to six Br1- atoms to form GdBr6 octahedra that share corners with six NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Gd–Br bond distances ranging from 2.82–2.85 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Gd3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Gd3+ atom. In the third Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the fourth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the fifth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the sixth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids.
DOI: 10.17188/1277995
title: Materials Data on Cs3Mo2(O2F)3 (SG:194) 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: 10.17188/1277996
title: Materials Data on Cs4CdNi3F12 (SG:166) 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: 10.25919/zwmd-g225
title: Parkes observations for project P1061 semester 2020OCTS_10

description: Fast Radio Bursts (FRBs) have extremely high brightness temperature, owing to their short-duration and prominent flux from the distant universe. The studies on emission mechanism of FRBs have met bottleneck for a long time unless a complete spectrum is measured. We propose to observe a new repeating FRB source, FRB 180301, using the Parkes ultra-wide-bandwidth receiver (UWL). This source was initially found by Parkes multibeam receivers and confirmed repetition by the FAST telescope. The source is still active until Jun 2020 from FAST follow-ups. It’s an ideal opportunity to capture comprehensive spectral information using the Parkes UWL. We demonstrate that the beam coverage is feasible and 30-hr observations are required for at least one detection.
DOI: 10.17188/1277997
title: Materials Data on Cs3Fe2F9 (SG:194) 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: 10.17188/1277998
title: Materials Data on LiIn(MoO4)2 (SG:14) 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