cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.13148754
title: Table S1. Bransfield Strait and James Ross Island: petrology

description: Analyses of lavas from Bransfield Strait volcanoes
DOI: 10.6084/m9.figshare.13148754.v2
title: Table S1. Bransfield Strait and James Ross Island: petrology

description: Analyses of lavas from Bransfield Strait volcanoes
DOI: 10.6084/m9.figshare.13148754.v1
title: Table S1. Bransfield Strait and James Ross Island II. Petrology

description: Analyses of lavas from Bransfield Strait volcanoes
DOI: 10.15468/qw8x2a
title: On generic placement of Odynerus dictatorius Giordani Soika and its mimicry ring (Hymenoptera: Vespidae: Eumeninae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Selis, Marco (2020): On generic placement of Odynerus dictatorius Giordani Soika and its mimicry ring (Hymenoptera: Vespidae: Eumeninae). Zootaxa 4845 (1): 83-96, DOI: https://doi.org/10.11646/zootaxa.4845.1.6
DOI: 10.5281/zenodo.4478936
title: Sodium [18F]Fluoride PET Can Efficiently Monitor In Vivo Atherosclerotic Plaque Calcification Progression and Treatment

description: Dataset for the research article entitled "Sodium [<sup>18</sup>F]Fluoride PET Can Efficiently Monitor <em>In Vivo </em>Atherosclerotic Plaque Calcification Progression and Treatment" published in the MDPI journal Cells.
DOI: 10.5281/zenodo.4478935
title: Sodium [18F]Fluoride PET Can Efficiently Monitor In Vivo Atherosclerotic Plaque Calcification Progression and Treatment

description: Dataset for the research article entitled "Sodium [<sup>18</sup>F]Fluoride PET Can Efficiently Monitor <em>In Vivo </em>Atherosclerotic Plaque Calcification Progression and Treatment" published in the MDPI journal Cells.
DOI: 10.6084/m9.figshare.13664110.v1
title: Table S1. Bransfield Strait and James Ross Island: petrology

description: Analyses of lavas from Bransfield Strait volcanoes
DOI: 10.6084/m9.figshare.13664110
title: Table S1. Bransfield Strait and James Ross Island: petrology

description: Analyses of lavas from Bransfield Strait volcanoes
DOI: 10.6084/m9.figshare.13664113
title: Table S2. Bransfield Strait and James Ross Island: petrology

description: Analyses of lavas from the James Ross Island Volcanic Group and Antarctic Peninsula post-subduction lavas
DOI: 10.6084/m9.figshare.13664113.v1
title: Table S2. Bransfield Strait and James Ross Island: petrology

description: Analyses of lavas from the James Ross Island Volcanic Group and Antarctic Peninsula post-subduction lavas
DOI: 10.6084/m9.figshare.13664164
title: Data for spread of COVID-19 in six countries. from A scaling investigation of pattern in the spread of COVID-19: universality in real data and a predictive analytical description

description: The file contains the numbers of COVID-19 infections in six countries as a function of time.
DOI: 10.6084/m9.figshare.13664164.v1
title: Data for spread of COVID-19 in six countries. from A scaling investigation of pattern in the spread of COVID-19: universality in real data and a predictive analytical description

description: The file contains the numbers of COVID-19 infections in six countries as a function of time.
DOI: 10.17188/1207005
title: Materials Data on Li2Si2O5 by Materials Project

description: Li2Si2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with five equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to three equivalent Li1+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi3Si tetrahedra.
DOI: 10.17188/1207006
title: Materials Data on Zr7(NO2)4 by Materials Project

description: Zr7N4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, an edgeedge with one ZrN2O4 octahedra, and edges with two equivalent ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–N bond distances ranging from 2.20–2.31 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.51 Å. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form a mixture of edge and corner-sharing ZrN2O4 octahedra. Both Zr–N bond lengths are 2.18 Å. There are two shorter (2.09 Å) and two longer (2.16 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.36 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two equivalent N3- and five O2- atoms. There are one shorter (2.14 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.14–2.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three equivalent NZr4 tetrahedra, corners with three equivalent OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with two NZr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.
DOI: 10.17188/1207007
title: Materials Data on KTeAu by Materials Project

description: KAuTe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to six equivalent Au1+ and six equivalent Te2- atoms to form a mixture of edge and face-sharing KTe6Au6 cuboctahedra. All K–Au bond lengths are 3.73 Å. All K–Te bond lengths are 3.73 Å. Au1+ is bonded in a distorted trigonal planar geometry to six equivalent K1+ and three equivalent Te2- atoms. All Au–Te bond lengths are 2.75 Å. Te2- is bonded in a distorted trigonal planar geometry to six equivalent K1+ and three equivalent Au1+ atoms.
DOI: 10.17188/1207008
title: Materials Data on LiMn4O8 by Materials Project

description: LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Li–O bond lengths are 2.01 Å. Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.75+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra.
DOI: 10.17188/1207009
title: Materials Data on Zn2GeSe4 by Materials Project

description: Zn2GeSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with eight equivalent ZnSe4 tetrahedra. All Ge–Se bond lengths are 2.41 Å. Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Ge4+ atom.
DOI: 10.17188/1207010
title: Materials Data on LaOF by Materials Project

description: LaOF is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All La–O bond lengths are 2.50 Å. All La–F bond lengths are 2.50 Å. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent FLa4 tetrahedra, corners with twelve equivalent OLa4 tetrahedra, and edges with six equivalent FLa4 tetrahedra. F1- is bonded to four equivalent La3+ atoms to form FLa4 tetrahedra that share corners with four equivalent OLa4 tetrahedra, corners with twelve equivalent FLa4 tetrahedra, and edges with six equivalent OLa4 tetrahedra.
DOI: 10.17188/1207011
title: Materials Data on Tm2SO2 by Materials Project

description: Tm2SO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Tm–S bond lengths are 2.84 Å. There are three shorter (2.23 Å) and one longer (2.26 Å) Tm–O bond lengths. S2- is bonded to six equivalent Tm3+ atoms to form distorted STm6 octahedra that share corners with twelve equivalent OTm4 tetrahedra, edges with six equivalent STm6 octahedra, and edges with six equivalent OTm4 tetrahedra. O2- is bonded to four equivalent Tm3+ atoms to form OTm4 tetrahedra that share corners with six equivalent STm6 octahedra, corners with six equivalent OTm4 tetrahedra, edges with three equivalent STm6 octahedra, and edges with three equivalent OTm4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°.
DOI: 10.17188/1207012
title: Materials Data on Eu(CuGe)2 by Materials Project

description: EuCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Eu–Cu bond lengths are 3.32 Å. All Eu–Ge bond lengths are 3.23 Å. Cu is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.54 Å.
DOI: 10.17188/1207013
title: Materials Data on Na3UF7 by Materials Project

description: Na3UF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.77 Å. U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of U–F bond distances ranging from 2.20–2.32 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FNa3U trigonal pyramids. In the second F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one U4+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra.
DOI: 10.17188/1207014
title: Materials Data on LiErS2 by Materials Project

description: LiErS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.70 Å) and two longer (2.80 Å) Li–S bond lengths. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Er–S bond lengths are 2.70 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.70 Å) and one longer (2.80 Å) S–Li bond lengths. All S–Er bond lengths are 2.70 Å.
DOI: 10.17188/1207015
title: Materials Data on Fe2NiO4 by Materials Project

description: NiFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.90 Å) and two longer (1.93 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (2.02 Å) and four longer (2.05 Å) Fe–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom.
DOI: 10.17188/1207016
title: Materials Data on Nd2Co17 by Materials Project

description: Nd2Co17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Nd–Co bond distances ranging from 3.02–3.25 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Nd and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.66 Å. In the second Co site, Co is bonded to two equivalent Nd and ten Co atoms to form CoNd2Co10 cuboctahedra that share corners with fourteen CoNd2Co10 cuboctahedra, edges with six equivalent CoNd3Co9 cuboctahedra, and faces with ten CoNd2Co10 cuboctahedra. There are four shorter (2.38 Å) and four longer (2.40 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.60 Å. In the fourth Co site, Co is bonded to three equivalent Nd and nine Co atoms to form a mixture of edge, corner, and face-sharing CoNd3Co9 cuboctahedra. Both Co–Co bond lengths are 2.48 Å.
DOI: 10.17188/1207017
title: Materials Data on PuOF by Materials Project

description: PuOF is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pu3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Pu–O bond lengths are 2.43 Å. All Pu–F bond lengths are 2.43 Å. O2- is bonded to four equivalent Pu3+ atoms to form distorted OPu4 tetrahedra that share corners with four equivalent FPu4 tetrahedra, corners with twelve equivalent OPu4 tetrahedra, and edges with six equivalent FPu4 tetrahedra. F1- is bonded to four equivalent Pu3+ atoms to form FPu4 tetrahedra that share corners with four equivalent OPu4 tetrahedra, corners with twelve equivalent FPu4 tetrahedra, and edges with six equivalent OPu4 tetrahedra.
DOI: 10.17188/1207019
title: Materials Data on Ba5Nb4O15 by Materials Project

description: Ba5Nb4O15 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are six shorter (2.88 Å) and six longer (2.94 Å) Ba–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are three shorter (1.97 Å) and three longer (2.12 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (1.87 Å) and three longer (2.29 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1207020
title: Materials Data on Pr2CdSe4 by Materials Project

description: Pr2CdSe4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.37 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.84 Å) and four longer (3.42 Å) Cd–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1207021
title: Materials Data on BaSc2O4 by Materials Project

description: BaSc2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.46 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent ScO6 octahedra, and faces with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, a cornercorner with one ScO6 octahedra, an edgeedge with one ScO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.08–2.24 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 2.03–2.70 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sc–O bond distances ranging from 2.03–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and four Sc3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four Sc3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms.
DOI: 10.17188/1207023
title: Materials Data on La2USe4 by Materials Project

description: ULa2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. U3+ is bonded to eight equivalent Se2- atoms to form distorted USe8 hexagonal bipyramids that share corners with eight equivalent LaSe8 hexagonal bipyramids, edges with four equivalent USe8 hexagonal bipyramids, and faces with eight equivalent LaSe8 hexagonal bipyramids. There are four shorter (3.02 Å) and four longer (3.13 Å) U–Se bond lengths. La+2.50+ is bonded to eight equivalent Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with four equivalent USe8 hexagonal bipyramids, corners with four equivalent LaSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, faces with four equivalent USe8 hexagonal bipyramids, and faces with four equivalent LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.23 Å. Se2- is bonded to two equivalent U3+ and four equivalent La+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing SeLa4U2 octahedra. The corner-sharing octahedra tilt angles range from 15–50°.