cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741124
title: Materials Data on Li5Mn(CoO4)2 by Materials Project

description: Li5Mn(CoO4)2 is beta Polonium-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 three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.04 Å) and four longer (2.06 Å) Li–O bond lengths. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 1.91–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co2+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+, one Mn7+, and one Co2+ atom to form OLi4MnCo octahedra that share corners with six equivalent OLi4MnCo octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, one Mn7+, and two equivalent Co2+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1741125
title: Materials Data on Sr5Mg by Materials Project

description: Sr5Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Sr bond lengths are 4.30 Å. All Sr–Mg bond lengths are 3.56 Å. In the second Sr site, Sr is bonded to twelve Sr atoms to form a mixture of edge, face, and corner-sharing SrSr12 cuboctahedra. There are three shorter (4.26 Å) and six longer (4.28 Å) Sr–Sr bond lengths. In the third Sr site, Sr is bonded to twelve Sr atoms to form a mixture of edge, face, and corner-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.28 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Sr atoms.
DOI: 10.17188/1741126
title: Materials Data on Ca3Co(SeO3)4 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: 10.17188/1741127
title: Materials Data on Pr2CuSb3 by Materials Project

description: (PrSb)2CuSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one copper molecule, and two PrSb clusters. In each PrSb cluster, Pr3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Pr–Sb bond length is 2.72 Å. Sb+2.33- is bonded in a single-bond geometry to one Pr3+ atom.
DOI: 10.17188/1741128
title: Materials Data on TbPrFe4 by Materials Project

description: TbPrFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Fe atoms. All Tb–Pr bond lengths are 3.21 Å. All Tb–Fe bond lengths are 3.07 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Fe atoms. All Pr–Fe bond lengths are 3.07 Å. Fe is bonded to three equivalent Tb, three equivalent Pr, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeTb3Pr3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.62 Å.
DOI: 10.17188/1741129
title: Materials Data on Ca5Sc2(CoO6)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1741130
title: Materials Data on BaNaTiNbO6 by Materials Project

description: NaBaTiNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. All Na–O bond lengths are 2.84 Å. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 2.84 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.99 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom.
DOI: 10.17188/1741131
title: Materials Data on NdSmMg2 by Materials Project

description: Mg2SmNd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Nd atoms. All Mg–Sm bond lengths are 3.35 Å. All Mg–Nd bond lengths are 3.35 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Nd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1741132
title: Materials Data on Mo4Ru by Materials Project

description: Mo4Ru is Tungsten-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 8-coordinate geometry to six Mo and two equivalent Ru atoms. There are two shorter (2.73 Å) and four longer (2.74 Å) Mo–Mo bond lengths. Both Mo–Ru bond lengths are 2.68 Å. In the second Mo site, Mo is bonded in a distorted body-centered cubic geometry to eight Mo atoms. There are two shorter (2.73 Å) and four longer (2.74 Å) Mo–Mo bond lengths. Ru is bonded in a 8-coordinate geometry to four equivalent Mo and four equivalent Ru atoms. All Ru–Ru bond lengths are 2.74 Å.
DOI: 10.17188/1741133
title: Materials Data on CsTeO3 by Materials Project

description: CsTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent TeO6 octahedra. All Cs–O bond lengths are 3.01 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 2.13 Å. O is bonded to four equivalent Cs and two equivalent Te atoms to form a mixture of distorted face, edge, and corner-sharing OCs4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1741134
title: Materials Data on Sr5Ti7O19 by Materials Project

description: Sr5Ti7O19 crystallizes in the orthorhombic Pmmm space group. The structure is two-dimensional and consists of one Sr5Ti7O19 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–3.11 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eleven SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.83 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.82 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is two shorter (1.92 Å) and four longer (2.00 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.92–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (1.99 Å) Ti–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1741137
title: Materials Data on Ho3In5 by Materials Project

description: Ho3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ho–In bond distances ranging from 3.09–3.47 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Ho–In bond distances ranging from 3.19–3.49 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Ho and six In atoms. There are a spread of In–In bond distances ranging from 3.14–3.31 Å. In the second In site, In is bonded in a 6-coordinate geometry to six Ho and four In atoms. There are two shorter (3.04 Å) and one longer (3.22 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Ho and four In atoms.
DOI: 10.17188/1741138
title: Materials Data on HoMg2 by Materials Project

description: Mg2Ho is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Ho atoms to form a mixture of edge, face, and corner-sharing MgHo6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. All Mg–Ho bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Ho atoms to form a mixture of edge, face, and corner-sharing MgHo6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are two shorter (3.51 Å) and four longer (3.54 Å) Mg–Ho bond lengths. Ho is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Ho atoms. There are one shorter (3.68 Å) and three longer (3.69 Å) Ho–Ho bond lengths.
DOI: 10.17188/1741139
title: Materials Data on PuAsO4 by Materials Project

description: PuAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pu–O bond distances ranging from 2.45–2.89 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pu3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pu3+ and one As5+ atom.
DOI: 10.17188/1741140
title: Materials Data on BaCO3 by Materials Project

description: BaCO3 is Calcite-like structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form distorted corner-sharing BaO6 pentagonal pyramids. All Ba–O bond lengths are 2.74 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom.
DOI: 10.17188/1741141
title: Materials Data on Zn3Cd3(BO3)4 by Materials Project

description: Cd3Zn3B4O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.28 Å) Cd–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. 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. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Zn2+, and one B3+ atom.
DOI: 10.17188/1741142
title: Materials Data on Cu4Si4Pb4C4ClO28 by Materials Project

description: (CuPbSiCO7)8Cl2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one CuPbSiCO7 framework. In the CuPbSiCO7 framework, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.59 Å. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.60 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.25+, one Pb4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.25+ and one Pb4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu+2.25+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one C4+ atom.
DOI: 10.17188/1741145
title: Materials Data on Ba4Ga3Ge20 by Materials Project

description: Ba4Ga3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ga and eight equivalent Ge atoms. All Ba–Ga bond lengths are 3.91 Å. All Ba–Ge bond lengths are 3.72 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.53 Å) and twelve longer (3.65 Å) Ba–Ge bond lengths. Ga is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of edge and corner-sharing GaBa4Ge4 tetrahedra. All Ga–Ge bond lengths are 2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.50 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Ga, and three Ge atoms. The Ge–Ge bond length is 2.62 Å.
DOI: 10.17188/1741146
title: Materials Data on CoP2O7 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: 10.17188/1741147
title: Materials Data on Ba(YSe2)2 by Materials Project

description: Ba(YSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.53 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Y–Se bond distances ranging from 2.83–2.91 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Y3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Y3 square pyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Y3 trigonal bipyramids.
DOI: 10.17188/1741148
title: Materials Data on LiEu(MoO4)2 by Materials Project

description: LiEuMo2O8 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.61 Å. Eu3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.30–2.48 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Eu3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom.