cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740774
title: Materials Data on LaCoSbPbO6 by Materials Project

description: LaPbCoSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.85 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Co–O bond distances ranging from 2.11–2.18 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.48 Å) and two longer (2.53 Å) Pb–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Co2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Co2+, one Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Co2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Co2+, one Pb2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Co2+, one Pb2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Co2+, and one Sb5+ atom.
DOI: 10.17188/1740775
title: Materials Data on Sr2ZnBi2 by Materials Project

description: Sr2ZnBi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 3-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.37–3.77 Å. Zn is bonded in a distorted trigonal planar geometry to three equivalent Bi atoms. There are two shorter (2.78 Å) and one longer (2.79 Å) Zn–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Sr atoms. In the second Bi site, Bi is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Zn atoms.
DOI: 10.17188/1740777
title: Materials Data on BaWO2 by Materials Project

description: BaWO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form edge-sharing BaO6 octahedra. There are four shorter (2.71 Å) and two longer (2.81 Å) Ba–O bond lengths. W2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.23 Å. O2- is bonded to three equivalent Ba2+ and two equivalent W2+ atoms to form a mixture of distorted edge and corner-sharing OBa3W2 square pyramids.
DOI: 10.17188/1740778
title: Materials Data on MgCdTe by Materials Project

description: CdMgTe crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to two equivalent Cd and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Mg–Cd bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) Mg–Te bond lengths. Cd is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Te atoms. There are one shorter (2.93 Å) and one longer (2.96 Å) Cd–Te bond lengths. Te is bonded to two equivalent Mg and two equivalent Cd atoms to form corner-sharing TeMg2Cd2 tetrahedra.
DOI: 10.17188/1740779
title: Materials Data on K2Mn3V2CO11 by Materials Project

description: K2V2Mn3CO11 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.05 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–55°. There is one shorter (1.72 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are three shorter (2.17 Å) and three longer (2.22 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra. There are two shorter (2.15 Å) and three longer (2.18 Å) Mn–O bond lengths. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one V5+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1740783
title: Materials Data on GdZnRh by Materials Project

description: GdRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Gd–Rh bond distances ranging from 2.95–2.97 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.66–2.72 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Rh atoms.
DOI: 10.17188/1740784
title: Materials Data on NaCdPd2 by Materials Project

description: NaPd2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaPd2Cd ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Pd atoms. Both Na–Pd bond lengths are 2.72 Å. Pd is bonded in a linear geometry to one Na and one Cd atom. The Pd–Cd bond length is 2.60 Å. Cd is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1740785
title: Materials Data on LiPRh2 by Materials Project

description: LiRh2P crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiRh2P ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Rh atoms. Both Li–Rh bond lengths are 2.78 Å. Rh is bonded in a linear geometry to one Li and one P atom. The Rh–P bond length is 2.01 Å. P is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1740787
title: Materials Data on ZrOF4 by Materials Project

description: ZrOF4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.37 Å. There are a spread of Zr–F bond distances ranging from 1.95–2.22 Å. O is bonded in a linear geometry to two equivalent Zr atoms. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1740788
title: Materials Data on Er2Ge5Ru3 by Materials Project

description: Er2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are four shorter (3.19 Å) and two longer (3.46 Å) Er–Ru bond lengths. There are a spread of Er–Ge bond distances ranging from 2.97–3.45 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Er and six Ge atoms. There are four shorter (2.50 Å) and two longer (2.59 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.40–2.50 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Er and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Er, three Ru, and four Ge atoms. There are two shorter (2.69 Å) and two longer (2.88 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Er, three Ru, and two equivalent Ge atoms.
DOI: 10.17188/1740789
title: Materials Data on Cs2SbF5 by Materials Project

description: Cs2SbF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.64 Å. Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–F bond distances ranging from 2.10–2.38 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to five Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sb3+ atom.
DOI: 10.17188/1740790
title: Materials Data on KSe3 by Materials Project

description: KSe3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.31–3.89 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to three equivalent K and two Se atoms. There are one shorter (2.40 Å) and one longer (2.54 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 2-coordinate geometry to two equivalent K and two Se atoms. The Se–Se bond length is 2.69 Å. In the third Se site, Se is bonded in a 5-coordinate geometry to three equivalent K and two Se atoms.
DOI: 10.17188/1740791
title: Materials Data on Sb(Br3N)2 by Materials Project

description: N2SbBr6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SbBr6 clusters. In each SbBr6 cluster, Sb5+ is bonded in an octahedral geometry to six equivalent Br atoms. All Sb–Br bond lengths are 2.59 Å. Br is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1740792
title: Materials Data on Li3Ce2(BO3)3 by Materials Project

description: Li3Ce2(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.70 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.45 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.81 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.45–2.88 Å. 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 (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two Ce3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Ce3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ce3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Ce3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two equivalent Ce3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ce3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Ce3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Ce3+, and one B3+ atom.
DOI: 10.17188/1740793
title: Materials Data on Mg3MnTe4 by Materials Project

description: Mg3MnTe4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight MgTe4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.83 Å) Mg–Te bond lengths. In the second Mg2+ site, Mg2+ is bonded to four equivalent Te2- atoms to form corner-sharing MgTe4 tetrahedra. All Mg–Te bond lengths are 2.80 Å. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent MgTe4 tetrahedra. All Mn–Te bond lengths are 2.77 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mg2+ atoms to form corner-sharing TeMg4 tetrahedra. In the second Te2- site, Te2- is bonded to two equivalent Mg2+ and two equivalent Mn2+ atoms to form corner-sharing TeMg2Mn2 tetrahedra.
DOI: 10.17188/1740794
title: Materials Data on Ba2ScNbO6 by Materials Project

description: Ba2ScNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 2.95 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.14 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight 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 four equivalent Ba2+, one Sc3+, and one Nb5+ atom.
DOI: 10.17188/1740795
title: Materials Data on CrCo(PO4)2 by Materials Project

description: CrCo(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.93–2.16 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, corners with three equivalent CrO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three equivalent CoO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Co3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Co3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom.
DOI: 10.17188/1740796
title: Materials Data on Eu2Mg by Materials Project

description: MgEu2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight Eu atoms. There are a spread of Mg–Eu bond distances ranging from 3.45–3.61 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent Eu atoms. There are two shorter (3.82 Å) and two longer (4.04 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to two equivalent Mg and ten Eu atoms to form a mixture of distorted edge, face, and corner-sharing EuEu10Mg2 cuboctahedra. There are four shorter (3.76 Å) and two longer (3.87 Å) Eu–Eu bond lengths.
DOI: 10.17188/1740797
title: Materials Data on Ce11(Ni2Ge3)2 by Materials Project

description: Ce11(Ni2Ge3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Ce–Ni bond length is 2.89 Å. There are a spread of Ce–Ge bond distances ranging from 3.05–3.21 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Ni and four Ge atoms. There are two shorter (2.94 Å) and two longer (3.02 Å) Ce–Ni bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.05–3.30 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Ce–Ni bond length is 2.80 Å. There are a spread of Ce–Ge bond distances ranging from 3.02–3.04 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to three equivalent Ni and four Ge atoms. There are one shorter (2.83 Å) and two longer (2.94 Å) Ce–Ni bond lengths. There are two shorter (3.11 Å) and two longer (3.14 Å) Ce–Ge bond lengths. In the fifth Ce site, Ce is bonded in a 7-coordinate geometry to three equivalent Ni and four Ge atoms. There are two shorter (2.82 Å) and one longer (2.92 Å) Ce–Ni bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.10–3.56 Å. In the sixth Ce site, Ce is bonded in a square co-planar geometry to four equivalent Ge atoms. All Ce–Ge bond lengths are 3.02 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, one Ni, and two equivalent Ge atoms. The Ni–Ni bond length is 2.43 Å. Both Ni–Ge bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, two equivalent Ni, and one Ge atom. Both Ni–Ni bond lengths are 2.52 Å. The Ni–Ge bond length is 2.49 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Ce and one Ni atom.
DOI: 10.17188/1740798
title: Materials Data on Mn5(PO5)4 by Materials Project

description: Mn5(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. In the second Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.66–2.55 Å. In the third Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.48 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 corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and one P5+ atom.