cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194418
title: Materials Data on LiV2O5 by Materials Project

description: LiV2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.34 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V+4.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V+4.50+ atoms to form distorted OLiV3 tetrahedra that share corners with two equivalent OLiV3 tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, edges with two equivalent OLiV3 tetrahedra, and edges with two equivalent OLi2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two V+4.50+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra, corners with two equivalent OLi2V2 trigonal pyramids, and edges with two equivalent OLiV3 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V+4.50+ atom.
DOI: 10.17188/1194419
title: Materials Data on Mn(AsO3)2 by Materials Project

description: MnAs2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Mn–O bond lengths are 2.25 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent As5+ atoms.
DOI: 10.17188/1194420
title: Materials Data on GaNi by Materials Project

description: NiGa is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.52 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1194421
title: Materials Data on ZnCr2O4 by Materials Project

description: ZnCr2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.03 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCr3 trigonal pyramids.
DOI: 10.17188/1194423
title: Materials Data on VAg3O4 by Materials Project

description: Ag3VO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with twelve AgO4 tetrahedra. All V–O bond lengths are 1.76 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent O2- atoms to form AgO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight AgO4 tetrahedra. All Ag–O bond lengths are 2.35 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent O2- atoms to form distorted AgO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent AgO4 tetrahedra. All Ag–O bond lengths are 2.37 Å. O2- is bonded in a 4-coordinate geometry to one V5+ and three Ag1+ atoms.
DOI: 10.17188/1194424
title: Materials Data on AlWO4 by Materials Project

description: AlWO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight equivalent AlO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of W–O bond distances ranging from 1.95–2.05 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is five shorter (1.92 Å) and one longer (1.93 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W5+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W5+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W5+ and two equivalent Al3+ atoms.
DOI: 10.17188/1194425
title: Materials Data on K3CrO4 by Materials Project

description: K3CrO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent KO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, and corners with four equivalent KO4 trigonal pyramids. All K–O bond lengths are 2.59 Å. In the second K1+ site, K1+ is bonded to four equivalent O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent CrO4 tetrahedra and corners with eight equivalent KO4 tetrahedra. All K–O bond lengths are 3.02 Å. Cr5+ is bonded to four equivalent O2- atoms to form CrO4 tetrahedra that share corners with eight equivalent KO4 tetrahedra and corners with four equivalent KO4 trigonal pyramids. All Cr–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to three K1+ and one Cr5+ atom.
DOI: 10.17188/1194426
title: Materials Data on Er(FeO2)2 by Materials Project

description: ErFe2O4 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent ErO6 octahedra. All Er–O bond lengths are 2.27 Å. Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent ErO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four equivalent OEr3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Er3+ and one Fe+2.50+ atom to form OEr3Fe tetrahedra that share corners with nine equivalent OEr3Fe tetrahedra, corners with four equivalent OFe4 trigonal pyramids, and edges with three equivalent OEr3Fe tetrahedra.
DOI: 10.17188/1194427
title: Materials Data on BaDy2NiO5 by Materials Project

description: BaDy2NiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.91 Å) and eight longer (2.97 Å) Ba–O bond lengths. Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.43 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.90 Å) and four longer (2.21 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Dy2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Dy3+, and one Ni2+ atom.
DOI: 10.17188/1194428
title: Materials Data on TiFeO3 by Materials Project

description: FeTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (1.89 Å) and three longer (2.12 Å) Ti–O bond lengths. Fe2+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (2.11 Å) and three longer (2.22 Å) Fe–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1194429
title: Materials Data on VCrO4 by Materials Project

description: CrVO4 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.69 Å) and two longer (1.82 Å) V–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (1.99 Å) and four longer (2.04 Å) Cr–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 Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cr3+ atom.
DOI: 10.17188/1194430
title: Materials Data on LiFeO2 by Materials Project

description: LiFeO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li–O bond lengths are 2.13 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Fe–O bond lengths are 1.97 Å. O2- is bonded to three equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194431
title: Materials Data on Sr2MgWO6 by Materials Project

description: Sr2MgWO6 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 MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. All Mg–O bond lengths are 2.09 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Mg2+, and one W6+ atom.
DOI: 10.17188/1194432
title: Materials Data on FeWO4 by Materials Project

description: FeWO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with eight equivalent FeO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of W–O bond distances ranging from 1.84–2.13 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1194433
title: Materials Data on Na3VS3O by Materials Project

description: Na3VS3O crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five S2- and one O2- atom to form distorted NaS5O octahedra that share corners with two equivalent NaS5O octahedra, corners with four equivalent VS3O tetrahedra, edges with two equivalent NaS5O octahedra, and an edgeedge with one VS3O tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Na–S bond distances ranging from 2.86–3.10 Å. The Na–O bond length is 2.34 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Na–S bond distances ranging from 2.87–3.25 Å. The Na–O bond length is 2.33 Å. V5+ is bonded to three S2- and one O2- atom to form VS3O tetrahedra that share corners with four equivalent NaS5O octahedra and an edgeedge with one NaS5O octahedra. The corner-sharing octahedra tilt angles range from 18–75°. There are two shorter (2.19 Å) and one longer (2.21 Å) V–S bond lengths. The V–O bond length is 1.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one V5+ atom. In the second S2- site, S2- is bonded to five Na1+ and one V5+ atom to form distorted SNa5V octahedra that share corners with two equivalent SNa5V octahedra, corners with four equivalent ONa3V tetrahedra, edges with two equivalent SNa5V octahedra, and an edgeedge with one ONa3V tetrahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to three Na1+ and one V5+ atom to form ONa3V tetrahedra that share corners with four equivalent SNa5V octahedra and an edgeedge with one SNa5V octahedra. The corner-sharing octahedra tilt angles range from 23–69°.
DOI: 10.17188/1194434
title: Materials Data on TiCoO3 by Materials Project

description: CoTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent CoO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (2.06 Å) and three longer (2.19 Å) Co–O bond lengths. O2- is bonded to two equivalent Ti4+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Co2 trigonal pyramids.
DOI: 10.17188/1194435
title: Materials Data on CaWO4 by Materials Project

description: CaWO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.51 Å) Ca–O bond lengths. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one W6+ atom.
DOI: 10.17188/1194436
title: Materials Data on Na7(CoO3)2 by Materials Project

description: Na7(CoO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.70 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.36 Å) and two longer (2.44 Å) Na–O bond lengths. Co+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co+2.50+ atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 40–60°. In the second O2- site, O2- is bonded to five Na1+ and one Co+2.50+ atom to form a mixture of distorted edge, face, and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 50–58°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co+2.50+ atom.
DOI: 10.17188/1194441
title: Materials Data on K2RbTbV2O8 by Materials Project

description: RbK2TbV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent TbO6 octahedra. There are six shorter (3.15 Å) and six longer (3.50 Å) Rb–O bond lengths. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.34 Å. Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Tb–O bond lengths are 2.28 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TbO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, three equivalent K1+, one Tb3+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Rb1+, one K1+, and one V5+ atom.
DOI: 10.17188/1194442
title: Materials Data on GaSe by Materials Project

description: GaSe is black P-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four GaSe sheets oriented in the (0, 0, 1) direction. Ga2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All Ga–Se bond lengths are 2.50 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga2+ atoms.
DOI: 10.17188/1194444
title: Materials Data on Li3Fe2(PO4)3 by Materials Project

description: Li3Fe2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.96–2.18 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.06 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.10 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom.