cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205713
title: Materials Data on Mg32Al36Ag13 by Materials Project

description: Mg32Ag13Al36 is beta Uranium-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, three equivalent Ag, and nine Al atoms. There are one shorter (3.13 Å) and three longer (3.38 Å) Mg–Mg bond lengths. All Mg–Ag bond lengths are 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, two equivalent Ag, and four equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.82–3.20 Å. Both Mg–Ag bond lengths are 2.93 Å. All Mg–Al bond lengths are 3.03 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg, two equivalent Ag, and eight equivalent Al atoms. Both Mg–Mg bond lengths are 3.07 Å. Both Mg–Ag bond lengths are 3.26 Å. There are four shorter (3.14 Å) and four longer (3.17 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, three equivalent Ag, and seven Al atoms. The Mg–Mg bond length is 3.38 Å. There are two shorter (3.07 Å) and one longer (3.44 Å) Mg–Ag bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.18 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Ag–Al bond distances ranging from 2.54–2.75 Å. In the second Ag site, Ag is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Ag–Al bond lengths are 2.70 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to seven Mg, two equivalent Ag, and three equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing AlMg7Al3Ag2 cuboctahedra. There are two shorter (2.73 Å) and one longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to five Mg, two Ag, and five equivalent Al atoms. There are four shorter (2.84 Å) and one longer (2.86 Å) Al–Al bond lengths.
DOI: 10.17188/1205714
title: Materials Data on Sb2Te4Pb by Materials Project

description: PbSb2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three PbSb2Te4 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent Te2- atoms to form PbTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Te bond lengths are 3.25 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent PbTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.04 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeSb3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms.
DOI: 10.17188/1205715
title: Materials Data on KPb2Br5 by Materials Project

description: KPb2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.47–3.60 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.01–3.53 Å. In the second Pb2+ site, Pb2+ is bonded to seven Br1- atoms to form distorted edge-sharing PbBr7 pentagonal bipyramids. There are a spread of Pb–Br bond distances ranging from 3.00–3.40 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Pb2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent K1+ and two Pb2+ atoms to form BrK2Pb2 trigonal pyramids that share corners with five equivalent BrK2Pb3 trigonal bipyramids, corners with six BrK2Pb2 trigonal pyramids, an edgeedge with one BrK2Pb3 trigonal bipyramid, and edges with three BrK2Pb2 trigonal pyramids. In the third Br1- site, Br1- is bonded to two equivalent K1+ and three Pb2+ atoms to form distorted BrK2Pb3 trigonal bipyramids that share corners with thirteen BrK2Pb2 trigonal pyramids, edges with two equivalent BrK2Pb3 trigonal bipyramids, and edges with three BrK2Pb2 trigonal pyramids. In the fourth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted BrPb4 trigonal pyramids that share corners with four equivalent BrK2Pb3 trigonal bipyramids, corners with eight BrK2Pb2 trigonal pyramids, an edgeedge with one BrK2Pb3 trigonal bipyramid, and edges with two BrK2Pb2 trigonal pyramids. In the fifth Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Pb2+ atoms to form distorted BrK2Pb2 trigonal pyramids that share corners with four equivalent BrK2Pb3 trigonal bipyramids, corners with eight BrK2Pb2 trigonal pyramids, an edgeedge with one BrK2Pb3 trigonal bipyramid, and edges with three BrK2Pb2 trigonal pyramids.
DOI: 10.17188/1205716
title: Materials Data on BaIn by Materials Project

description: BaIn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent In atoms. There are a spread of Ba–In bond distances ranging from 3.52–3.98 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight equivalent In atoms. There are a spread of Ba–In bond distances ranging from 3.60–4.11 Å. In is bonded in a 11-coordinate geometry to eight Ba and three equivalent In atoms. There are one shorter (3.33 Å) and two longer (3.49 Å) In–In bond lengths.
DOI: 10.17188/1205717
title: Materials Data on Li3TaO4 by Materials Project

description: Li3TaO4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c 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 a cornercorner with one TaO6 octahedra, corners with five LiO6 octahedra, edges with four equivalent TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five LiO6 octahedra, edges with four equivalent TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.06–2.48 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ta–O bond distances ranging from 1.90–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OLi4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ta5+ atoms to form OLi4Ta2 octahedra that share corners with six OLi4Ta2 octahedra and edges with twelve OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the third O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form a mixture of edge and corner-sharing OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form a mixture of edge and corner-sharing OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 0–19°.
DOI: 10.17188/1205718
title: Materials Data on NbCuTe2 by Materials Project

description: CuNbTe2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nb3+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.79–3.04 Å. Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.60–2.69 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb3+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Nb3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1205719
title: Materials Data on Sr2CoReO6 by Materials Project

description: Sr2CoReO6 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 ReO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There is four shorter (1.92 Å) and two longer (1.93 Å) Re–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are two shorter (2.10 Å) and four longer (2.11 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Re6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re6+, and one Co2+ atom.
DOI: 10.17188/1205720
title: Materials Data on Co(ReO4)2 by Materials Project

description: Co(ReO4)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Co(ReO4)2 sheet oriented in the (0, 0, 1) direction. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.74 Å) and three longer (1.76 Å) Re–O bond length. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent ReO4 tetrahedra. All Co–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Re7+ and one Co2+ atom.
DOI: 10.17188/1205721
title: Materials Data on Ta2CoO6 by Materials Project

description: CoTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.12 Å) and four longer (2.14 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom.
DOI: 10.17188/1205723
title: Materials Data on CoB4O7 (SG:61) 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: 10.17188/1205729
title: Materials Data on Na4Ge9O20 by Materials Project

description: Na4Ge9O20 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.84 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Ge–O bond lengths are 1.77 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms.
DOI: 10.17188/1205736
title: Materials Data on Sm3Sb5O12 by Materials Project

description: Sm3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.67 Å) Sm–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.24 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Sb3+ atom.
DOI: 10.17188/1205738
title: Materials Data on LiCoPO4 (SG:146) 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: 10.17188/1205741
title: Materials Data on Sc3FeC4 by Materials Project

description: Sc3FeC4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight equivalent C3- atoms to form ScC8 hexagonal bipyramids that share corners with eight equivalent CSc5FeC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.38 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent C3- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Sc–C bond lengths. Fe3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All Fe–C bond lengths are 2.09 Å. C3- is bonded to five Sc3+, one Fe3+, and one C3- atom to form distorted CSc5FeC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen equivalent CSc5FeC pentagonal bipyramids, edges with five equivalent CSc5FeC pentagonal bipyramids, and faces with three equivalent CSc5FeC pentagonal bipyramids. The C–C bond length is 1.44 Å.
DOI: 10.17188/1205746
title: Materials Data on Co3(PO4)4 by Materials Project

description: Co3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–2.06 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom.
DOI: 10.17188/1205749
title: Materials Data on Li2Co(PO3)4 by Materials Project

description: Li2Co(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.38 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1205754
title: Materials Data on Co(PO3)4 by Materials Project

description: Co(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom.