cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193669
title: Materials Data on LiV2O5 by Materials Project

description: LiV2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.67 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+4.50+ atoms to form distorted OLi2V2 tetrahedra that share corners with two equivalent OLi2V2 tetrahedra, corners with two equivalent OLiV3 trigonal pyramids, and edges with four equivalent OLiV3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V+4.50+ atoms to form distorted OLiV3 trigonal pyramids that share a cornercorner with one OLi2V2 tetrahedra, corners with three equivalent OLiV3 trigonal pyramids, edges with two equivalent OLi2V2 tetrahedra, and edges with two equivalent OLiV3 trigonal pyramids.
DOI: 10.17188/1193670
title: Materials Data on K2V(PO4)2 by Materials Project

description: K2V(PO4)2 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.37 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (2.01 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent K1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom.
DOI: 10.17188/1193671
title: Materials Data on NdFe3(BO3)4 by Materials Project

description: NdFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent O2- atoms to form distorted NdO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Nd–O bond lengths are 2.43 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NdO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.
DOI: 10.17188/1193672
title: Materials Data on V2O3 by Materials Project

description: V2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are three shorter (2.02 Å) and three longer (2.11 Å) V–O bond lengths. O2- is bonded to four equivalent V3+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids.
DOI: 10.17188/1193673
title: Materials Data on Tl2MoO4 by Materials Project

description: Tl2MoO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.97 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.44 Å. In the third Tl1+ site, Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.79–3.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and three Tl1+ atoms.
DOI: 10.17188/1193674
title: Materials Data on LiCo(CO)4 by Materials Project

description: LiCo(CO)4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.97 Å. Co1+ is bonded in a tetrahedral geometry to four equivalent C+1.50+ atoms. All Co–C bond lengths are 1.73 Å. C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. O2- is bonded in a linear geometry to one Li1+ and one C+1.50+ atom.
DOI: 10.17188/1193718
title: Materials Data on Sr2NiMoO6 by Materials Project

description: Sr2NiMoO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.06 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mo–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. All Ni–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mo6+, and one Ni2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Mo6+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OSr4NiMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1193719
title: Materials Data on Co2SiO4 by Materials Project

description: Co2SiO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Co–O bond distances ranging from 2.09–2.16 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.15 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six CoO6 octahedra. There are four shorter (2.10 Å) and two longer (2.13 Å) Co–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with ten CoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Si–O bond distances ranging from 1.65–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the second O2- site, O2- is bonded to five Co2+ atoms to form edge-sharing OCo5 square pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Si4+ atom.
DOI: 10.17188/1193720
title: Materials Data on VP2O7 by Materials Project

description: VO(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.01 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1193721
title: Materials Data on BaNiO2 by Materials Project

description: BaNiO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. Ni2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.91 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1193722
title: Materials Data on Na5Y(WO4)4 by Materials Project

description: Na5YW4O16 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with six equivalent WO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with eight equivalent NaO6 pentagonal pyramids and corners with four equivalent WO4 tetrahedra. All Na–O bond lengths are 2.44 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Y–O bond lengths are 2.39 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids and a cornercorner with one NaO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.80–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one W6+ atom to form distorted corner-sharing ONa3W tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Y3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Y3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom.
DOI: 10.17188/1193723
title: Materials Data on VBO3 by Materials Project

description: VBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All V–O bond lengths are 2.07 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent V3+ and one B3+ atom.
DOI: 10.17188/1193724
title: Materials Data on VFeO4 by Materials Project

description: FeVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.69 Å) and two longer (1.81 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (2.00 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Fe3+ atom.
DOI: 10.17188/1193725
title: Materials Data on TaO by Materials Project

description: TaO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded to six equivalent O atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.25 Å. O is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing OTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193726
title: Materials Data on BaCa(FeO2)4 by Materials Project

description: BaCaFe4O8 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with twelve equivalent FeO4 tetrahedra, and faces with two equivalent CaO6 octahedra. There are six shorter (3.00 Å) and six longer (3.19 Å) Ba–O bond lengths. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Ca–O bond lengths are 2.38 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.88 Å) and three longer (1.91 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ca2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1193728
title: Materials Data on Ca4Mn2O7 by Materials Project

description: Ca4Mn2O7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.95 Å. Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCa4Mn2 octahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn3+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent OCa4Mn2 octahedra, corners with two equivalent OCa2Mn2 tetrahedra, and an edgeedge with one OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 18–79°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Mn3+ atom.
DOI: 10.17188/1193729
title: Materials Data on NaV(OF)2 by Materials Project

description: NaV(OF)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded to one O2- and five F1- atoms to form edge-sharing NaOF5 octahedra. The Na–O bond length is 2.38 Å. There are a spread of Na–F bond distances ranging from 2.29–2.41 Å. V5+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.62–1.92 Å. There is one shorter (1.89 Å) and one longer (1.94 Å) V–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one V5+ atom.
DOI: 10.17188/1193730
title: Materials Data on ScMnO3 by Materials Project

description: ScMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six equivalent ScO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.27 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six ScO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.19–2.28 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three ScO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three ScO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sc3+ and three equivalent Mn3+ atoms to form distorted OScMn3 trigonal pyramids that share corners with nine OScMn3 tetrahedra, corners with three equivalent OScMn3 trigonal pyramids, and edges with three equivalent OSc3Mn tetrahedra. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent Mn3+ atoms to form distorted OScMn3 tetrahedra that share corners with six equivalent OSc3Mn tetrahedra, corners with six equivalent OScMn3 trigonal pyramids, and edges with three equivalent OSc3Mn tetrahedra. In the third O2- site, O2- is bonded to three Sc3+ and one Mn3+ atom to form distorted OSc3Mn tetrahedra that share corners with ten OSc3Mn tetrahedra, corners with four equivalent OScMn3 trigonal pyramids, and edges with four OScMn3 tetrahedra. In the fourth O2- site, O2- is bonded to three Sc3+ and one Mn3+ atom to form OSc3Mn tetrahedra that share corners with twelve OScMn3 tetrahedra, edges with three equivalent OSc3Mn tetrahedra, and edges with two equivalent OScMn3 trigonal pyramids.
DOI: 10.17188/1193731
title: Materials Data on SmCrO4 by Materials Project

description: SmCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.49 Å) Sm–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.73 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one Cr5+ atom.
DOI: 10.17188/1193732
title: Materials Data on NaMnO2 by Materials Project

description: NaMnO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (2.39 Å) and two longer (2.44 Å) Na–O bond lengths. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (1.97 Å) and two longer (2.44 Å) Mn–O bond lengths. O2- is bonded to three equivalent Na1+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193733
title: Materials Data on UMoO6 by Materials Project

description: UO2MoO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with four equivalent MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one U6+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Mo6+ atom.