cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685206
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.15–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (2.16 Å) and two longer (2.21 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.12 Å) and two longer (2.39 Å) Li–O bond lengths. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (1.97 Å) and two longer (2.31 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.30 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.01 Å) and two longer (2.13 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Mn+2.67+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+2.67+ atoms to form OLi3Mn3 octahedra that share corners with six equivalent OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1685207
title: Materials Data on Nd(SiP3)2 by Materials Project

description: NdSi2P5P crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of sixteen neodymium molecules; sixteen phosphine molecules; and four Si2P5 sheets oriented in the (0, 1, 0) direction. In each Si2P5 sheet, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.30 Å. In the second Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. In the third Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.28 Å. In the fourth Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. There are twelve inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the second P1+ site, P1+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. In the third P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fourth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fifth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the sixth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the seventh P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the eighth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the ninth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the tenth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the eleventh P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the twelfth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1685208
title: Materials Data on La7Pt3 by Materials Project

description: La7Pt3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All La–Pt bond lengths are 3.01 Å. In the second La site, La is bonded in a distorted water-like geometry to two equivalent Pt atoms. Both La–Pt bond lengths are 2.96 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are two shorter (3.01 Å) and one longer (3.12 Å) La–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to six La atoms.
DOI: 10.17188/1685209
title: Materials Data on La3Lu by Materials Project

description: LuLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve La atoms to form LuLa12 cuboctahedra that share corners with four equivalent LuLa12 cuboctahedra, corners with eight equivalent LaLa8Lu4 cuboctahedra, edges with eight equivalent LuLa12 cuboctahedra, edges with sixteen equivalent LaLa8Lu4 cuboctahedra, faces with four equivalent LuLa12 cuboctahedra, and faces with fourteen LaLa8Lu4 cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.69 Å) Lu–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Lu and eight La atoms to form LaLa8Lu4 cuboctahedra that share corners with twelve equivalent LaLa8Lu4 cuboctahedra, edges with eight equivalent LuLa12 cuboctahedra, edges with sixteen LaLa8Lu4 cuboctahedra, faces with four equivalent LuLa12 cuboctahedra, and faces with fourteen LaLa8Lu4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.69 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Lu and eight equivalent La atoms to form LaLa8Lu4 cuboctahedra that share corners with four equivalent LaLa8Lu4 cuboctahedra, corners with eight equivalent LuLa12 cuboctahedra, edges with twenty-four LaLa8Lu4 cuboctahedra, faces with six equivalent LuLa12 cuboctahedra, and faces with twelve LaLa8Lu4 cuboctahedra.
DOI: 10.17188/1685210
title: Materials Data on TmH9C5(NO4)2 by Materials Project

description: TmC5H9(NO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.44 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one C2+ atom.
DOI: 10.17188/1685211
title: Materials Data on PrHfO4 by Materials Project

description: PrHfO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the third Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. In the fourth Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. There are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. In the second Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. In the third Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. In the fourth Hf4+ site, Hf4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Hf–O bond lengths are 2.01 Å. O2- is bonded in a 1-coordinate geometry to two Pr4+ and one Hf4+ atom.
DOI: 10.5445/ir/1000128813
title: Data sets for the research article "High-resolution optical constants of crystalline ammonium nitrate for infrared remote sensing of the Asian Tropopause Aerosol Layer" by Wagner et al. (2021) in Atmospheric Measurement Techniques
DOI: 10.17188/1685212
title: Materials Data on Ni(BW)3 by Materials Project

description: Ni(WB)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of W–B bond distances ranging from 2.31–2.54 Å. In the second W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.36–2.48 Å. Ni2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.10 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six W+2.33+, two equivalent Ni2+, and one B3- atom. The B–B bond length is 1.87 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven W+2.33+ and two equivalent B3- atoms.
DOI: 10.17188/1685213
title: Materials Data on Ti(NbS2)4 by Materials Project

description: Ti(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ti–S bond lengths are 2.45 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent TiS6 octahedra. All Nb–S bond lengths are 2.51 Å. In the second Nb3+ site, Nb3+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent TiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.46 Å) and four longer (2.53 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Nb3+ atoms.
DOI: 10.17188/1685214
title: Materials Data on MnNb2O6 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: 10.17188/1685215
title: Materials Data on Ga2Ag2SeS3 by Materials Project

description: Ag2Ga2SeS3 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to one Se2- and three S2- atoms to form AgSeS3 tetrahedra that share corners with four equivalent AgSeS3 tetrahedra and corners with eight equivalent GaSeS3 tetrahedra. The Ag–Se bond length is 2.67 Å. There are one shorter (2.55 Å) and two longer (2.59 Å) Ag–S bond lengths. Ga3+ is bonded to one Se2- and three S2- atoms to form GaSeS3 tetrahedra that share corners with four equivalent GaSeS3 tetrahedra and corners with eight equivalent AgSeS3 tetrahedra. The Ga–Se bond length is 2.44 Å. All Ga–S bond lengths are 2.32 Å. Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with twelve SGa2Ag2 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SGa2Ag2 tetrahedra that share corners with four equivalent SeGa2Ag2 tetrahedra and corners with eight SGa2Ag2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SGa2Ag2 tetrahedra that share corners with four equivalent SeGa2Ag2 tetrahedra and corners with eight equivalent SGa2Ag2 tetrahedra.
DOI: 10.17188/1685216
title: Materials Data on U8TiS17 by Materials Project

description: U8TiS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.75+ sites. In the first U+3.75+ site, U+3.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.75–2.90 Å. In the second U+3.75+ site, U+3.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.72–2.80 Å. In the third U+3.75+ site, U+3.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.68–3.01 Å. Ti4+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.37 Å) and four longer (2.44 Å) Ti–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four U+3.75+ atoms to form distorted SU4 trigonal pyramids that share corners with two equivalent SU6 octahedra, corners with six equivalent SU3Ti tetrahedra, corners with two equivalent SU3Ti trigonal pyramids, edges with two equivalent SU3Ti tetrahedra, and an edgeedge with one SU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 37°. In the second S2- site, S2- is bonded to six U+3.75+ atoms to form SU6 octahedra that share corners with four equivalent SU3Ti tetrahedra, corners with four equivalent SU4 trigonal pyramids, and faces with two equivalent SU3Ti trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.75+ atoms. In the fourth S2- site, S2- is bonded to three U+3.75+ and one Ti4+ atom to form distorted SU3Ti tetrahedra that share a cornercorner with one SU6 octahedra, corners with five equivalent SU3Ti tetrahedra, corners with four SU4 trigonal pyramids, edges with two equivalent SU3Ti tetrahedra, and edges with two SU4 trigonal pyramids. The corner-sharing octahedral tilt angles are 53°. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.75+ atoms. In the sixth S2- site, S2- is bonded to three U+3.75+ and one Ti4+ atom to form distorted SU3Ti trigonal pyramids that share corners with two equivalent SU3Ti tetrahedra, corners with three SU4 trigonal pyramids, edges with two equivalent SU3Ti tetrahedra, and a faceface with one SU6 octahedra. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.75+ atoms.
DOI: 10.17188/1685217
title: Materials Data on Zn2As2PbO10 by Materials Project

description: Zn2PbAs2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Zn–O bond distances ranging from 2.00–2.35 Å. Pb is bonded to six O atoms to form PbO6 octahedra that share corners with four equivalent ZnO6 octahedra and corners with six equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.43 Å) and four longer (2.68 Å) Pb–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent PbO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one As atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Zn, one Pb, and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom.
DOI: 10.17188/1685218
title: Materials Data on Na2LiFePCO7 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: 10.17188/1685219
title: Materials Data on TiVRu2 by Materials Project

description: TiVRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.64 Å. V is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All V–Ru bond lengths are 2.64 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent V atoms.
DOI: 10.17188/1685220
title: Materials Data on LiCoP2O7 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: 10.17188/1685221
title: Materials Data on RbYBeF6 by Materials Project

description: RbBeYF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.33 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.28–2.42 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Be2+, and one Y3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+, one Be2+, and one Y3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Be2+, and one Y3+ atom.
DOI: 10.17188/1685222
title: Materials Data on PuB7IO14 by Materials Project

description: Pu(BO2)7I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydriodic acid molecules and one Pu(BO2)7 framework. In the Pu(BO2)7 framework, Pu is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Pu–O bond distances ranging from 1.82–2.05 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Pu and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Pu atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Pu atom.