cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744635
title: Materials Data on LiV(PO3)4 by Materials Project

description: LiV(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.08 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 LiO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom.
DOI: 10.17188/1744636
title: Materials Data on Dy2ScNbO7 by Materials Project

description: Dy2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.22–2.58 Å. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.53 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.10 Å) and four longer (2.12 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–53°. There are four shorter (1.99 Å) and two longer (2.02 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy4 tetrahedra and an edgeedge with one ODy2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Sc3+, and one Nb5+ atom.
DOI: 10.17188/1744637
title: Materials Data on Ba2Ca3Cu4HgO10 by Materials Project

description: HgBa2Ca3Cu4O10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (2.90 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.54 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.54 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°.
DOI: 10.17188/1744638
title: Materials Data on Ba4NaAl2B8(BrO6)3 by Materials Project

description: NaBa4Al2B8(O6Br)3 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and one Br1- atom to form distorted NaBrO4 square pyramids that share edges with two equivalent BO4 tetrahedra. All Na–O bond lengths are 2.62 Å. The Na–Br bond length is 2.95 Å. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.36 Å. There are a spread of Ba–Br bond distances ranging from 3.23–3.43 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaBrO4 square pyramid. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing BrBa4 tetrahedra. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Ba2+ atoms.
DOI: 10.5281/zenodo.3757401
title: Megalocarpoidolide_I NMR data

description: Megalocarpoidolide_I, raw and processed NMR data; LSD (Logic for Structure Determination) software input file and result.
DOI: 10.17188/1744639
title: Materials Data on La2Cu2O5 by Materials Project

description: La2Cu2O5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.71 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and two equivalent Cu2+ atoms to form distorted OLa3Cu2 trigonal bipyramids that share corners with four equivalent OLa4 tetrahedra, corners with eight equivalent OLa3Cu2 trigonal bipyramids, an edgeedge with one OLa4 tetrahedra, edges with five equivalent OLa3Cu2 trigonal bipyramids, and a faceface with one OLa3Cu2 trigonal bipyramid. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen equivalent OLa3Cu2 trigonal bipyramids, edges with two equivalent OLa4 tetrahedra, and edges with four equivalent OLa3Cu2 trigonal bipyramids.
DOI: 10.5281/zenodo.3757400
title: Megalocarpoidolide_I NMR data

description: Megalocarpoidolide_I, raw and processed NMR data; LSD (Logic for Structure Determination) software input file and result.
DOI: 10.17188/1744640
title: Materials Data on LaCuSi2Ni by Materials Project

description: LaNiCuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.17 Å. Ni4+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with four equivalent NiSi4 tetrahedra and edges with four equivalent CuSi4 tetrahedra. All Ni–Si bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CuSi4 tetrahedra and edges with four equivalent NiSi4 tetrahedra. All Cu–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, two equivalent Ni4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1744641
title: Materials Data on V2TcW by Materials Project

description: V2WTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2WTc ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to one W and one Tc atom. The V–W bond length is 2.24 Å. The V–Tc bond length is 2.23 Å. W is bonded in a linear geometry to two equivalent V atoms. Tc is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1744642
title: Materials Data on InBi3 by Materials Project

description: InBi3 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. In is bonded in a 6-coordinate geometry to two equivalent In and four equivalent Bi atoms. Both In–In bond lengths are 3.30 Å. All In–Bi bond lengths are 3.25 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six Bi atoms to form distorted corner-sharing BiBi6 pentagonal pyramids. There are four shorter (3.29 Å) and two longer (3.30 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent In and four Bi atoms. Both Bi–Bi bond lengths are 3.30 Å.
DOI: 10.17188/1744643
title: Materials Data on Sc4Al by Materials Project

description: Sc4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sc4Al clusters. Sc is bonded in a distorted single-bond geometry to one Al atom. The Sc–Al bond length is 2.61 Å. Al is bonded in a tetrahedral geometry to four equivalent Sc atoms.
DOI: 10.17188/1744646
title: Materials Data on SbAuO3 by Materials Project

description: AuSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au3+ is bonded to twelve equivalent O2- atoms to form AuO12 cuboctahedra that share corners with twelve equivalent AuO12 cuboctahedra, faces with six equivalent AuO12 cuboctahedra, and faces with eight equivalent SbO6 octahedra. All Au–O bond lengths are 2.83 Å. Sb3+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent AuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.00 Å. O2- is bonded in a linear geometry to four equivalent Au3+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1744647
title: Materials Data on Li32Ti3Cr13O48 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: 10.17188/1744649
title: Materials Data on Li7Cr2P7O24 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: 10.17188/1744650
title: Materials Data on TiFeGe2 by Materials Project

description: TiFeGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.60–2.88 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.63–2.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.35–2.53 Å. In the second Fe site, Fe is bonded to six Ge atoms to form distorted edge-sharing FeGe6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.41–2.50 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ti, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ti and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Ti, three Fe, and one Ge atom. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1744651
title: Materials Data on ZnCo by Materials Project

description: ZnCo crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Co is bonded to six equivalent Co and six equivalent Zn atoms to form CoZn6Co6 cuboctahedra that share corners with eighteen equivalent CoZn6Co6 cuboctahedra, edges with six equivalent CoZn6Co6 cuboctahedra, edges with twelve equivalent ZnZn6Co6 cuboctahedra, faces with eight equivalent CoZn6Co6 cuboctahedra, and faces with twelve equivalent ZnZn6Co6 cuboctahedra. All Co–Co bond lengths are 2.61 Å. All Co–Zn bond lengths are 2.57 Å. Zn is bonded to six equivalent Co and six equivalent Zn atoms to form ZnZn6Co6 cuboctahedra that share corners with eighteen equivalent ZnZn6Co6 cuboctahedra, edges with six equivalent ZnZn6Co6 cuboctahedra, edges with twelve equivalent CoZn6Co6 cuboctahedra, faces with eight equivalent ZnZn6Co6 cuboctahedra, and faces with twelve equivalent CoZn6Co6 cuboctahedra. All Zn–Zn bond lengths are 2.61 Å.
DOI: 10.17188/1744652
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three Ce atoms to form distorted MgCe3Mg9 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with eight MgCe5Mg7 cuboctahedra, edges with ten CeCe4Mg8 cuboctahedra, faces with seven CeCe4Mg8 cuboctahedra, and faces with thirteen MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.50 Å. There are one shorter (3.45 Å) and two longer (3.48 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Ce atoms to form MgCe5Mg7 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with eight CeCe4Mg8 cuboctahedra, edges with ten MgCe3Mg9 cuboctahedra, faces with eight CeCe4Mg8 cuboctahedra, and faces with twelve MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.28 Å. There are three shorter (3.38 Å) and two longer (3.42 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded to eight Mg and four Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with six CeCe4Mg8 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with nine CeCe4Mg8 cuboctahedra, and faces with eleven MgCe3Mg9 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.37–3.48 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Ce atoms to form distorted MgCe4Mg8 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe4Mg8 cuboctahedra, edges with six CeCe4Mg8 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with six CeCe4Mg8 cuboctahedra, and faces with fourteen MgCe3Mg9 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. There are two shorter (3.43 Å) and two longer (3.46 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Mg and four Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe4Mg8 cuboctahedra, edges with three equivalent CeCe4Mg8 cuboctahedra, edges with fifteen MgCe3Mg9 cuboctahedra, faces with five CeCe4Mg8 cuboctahedra, and faces with fifteen MgCe3Mg9 cuboctahedra. There are two shorter (2.82 Å) and two longer (3.18 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to eight Mg and four Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe4Mg8 cuboctahedra, edges with three equivalent CeCe4Mg8 cuboctahedra, edges with fifteen MgCe3Mg9 cuboctahedra, faces with five CeCe4Mg8 cuboctahedra, and faces with fifteen MgCe3Mg9 cuboctahedra. Both Ce–Ce bond lengths are 3.18 Å.
DOI: 10.17188/1744653
title: Materials Data on HfAlPt by Materials Project

description: HfPtAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to five Pt and six equivalent Al atoms. There are one shorter (2.84 Å) and four longer (2.85 Å) Hf–Pt bond lengths. There are two shorter (3.01 Å) and four longer (3.16 Å) Hf–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Al atoms. All Pt–Al bond lengths are 2.61 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Al atoms. All Pt–Al bond lengths are 2.61 Å. Al is bonded in a 4-coordinate geometry to six equivalent Hf and four Pt atoms.
DOI: 10.17188/1744654
title: Materials Data on Na2FeCoF7 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: 10.17188/1744655
title: Materials Data on WO2 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: 10.17188/1744656
title: Materials Data on Mn(PO4)2 by Materials Project

description: Mn(PO4)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mn(PO4)2 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.76–2.12 Å. In the second Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–2.11 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P+4.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom.