cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299827
title: Materials Data on LiAlVO4 by Materials Project

description: LiVAlO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.84 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.84 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one Al3+ atom.
DOI: 10.17188/1299829
title: Materials Data on LiMn3O5 by Materials Project

description: LiMn3O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (1.87 Å) Li–O bond length. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are four shorter (1.95 Å) and two longer (2.51 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.03 Å) and four longer (2.18 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded to five Mn3+ atoms to form OMn5 square pyramids that share corners with two equivalent OMn5 square pyramids, corners with four OLiMn3 tetrahedra, edges with three equivalent OMn5 square pyramids, and edges with four OLiMn3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form OLiMn3 tetrahedra that share corners with two equivalent OMn5 square pyramids, corners with seven OLiMn3 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with seven OLiMn3 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OMn5 square pyramids, corners with seven OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 tetrahedra.
DOI: 10.17188/1299831
title: Materials Data on Li5MnO4 by Materials Project

description: Li5MnO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. In the fourth 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 1.95–2.29 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. Mn3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing OLi4Mn trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–63°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share corners with three OLi5Mn octahedra, corners with two equivalent OLi4Mn trigonal bipyramids, edges with three OLi5Mn octahedra, and an edgeedge with one OLi4Mn trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–54°. In the fourth O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share corners with three OLi5Mn octahedra, corners with three equivalent OLi4Mn trigonal bipyramids, edges with two equivalent OLi5Mn octahedra, and an edgeedge with one OLi4Mn trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–74°.
DOI: 10.17188/1299832
title: Materials Data on Li4Co2C4SO16 by Materials Project

description: Li4Co2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–79°. There are a spread of Li–O bond distances ranging from 2.17–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–79°. There are a spread of Li–O bond distances ranging from 2.15–2.44 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four LiO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.05 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four LiO6 octahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co3+, and one C4+ atom.
DOI: 10.17188/1299833
title: Materials Data on Tb2(WO4)3 by Materials Project

description: Tb2(WO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.26–2.30 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.25–2.30 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–33°. All W–O bond lengths are 1.81 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–35°. All W–O bond lengths are 1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom.
DOI: 10.17188/1299836
title: Materials Data on Li2AlVO4 by Materials Project

description: Li2VAlO4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There is one shorter (1.96 Å) and three longer (2.02 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–1.97 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra.
DOI: 10.17188/1299839
title: Materials Data on Li2AlVO4 by Materials Project

description: Li2VAlO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.56 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent VO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.92–1.97 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V3+, and one Al3+ atom to form distorted OLi3AlV trigonal bipyramids that share corners with nine OLi2AlV tetrahedra, corners with two equivalent OLi3AlV trigonal bipyramids, and edges with three OLi2AlV tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form OLi2AlV tetrahedra that share corners with eight OLi2AlV tetrahedra, corners with three equivalent OLi3AlV trigonal bipyramids, and an edgeedge with one OLi3AlV trigonal bipyramid. In the third O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form OLi2AlV tetrahedra that share corners with eight OLi2AlV tetrahedra, corners with three equivalent OLi3AlV trigonal bipyramids, and an edgeedge with one OLi3AlV trigonal bipyramid. In the fourth O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form OLi2AlV tetrahedra that share corners with eight OLi2AlV tetrahedra, corners with three equivalent OLi3AlV trigonal bipyramids, and an edgeedge with one OLi3AlV trigonal bipyramid.
DOI: 10.17188/1299842
title: Materials Data on Na6Mn2C4SO16 by Materials Project

description: Na6Mn2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–84°. There are a spread of Na–O bond distances ranging from 2.42–2.50 Å. Mn7+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent NaO6 octahedra. All Mn–O bond lengths are 2.22 Å. C+3.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S2- is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn7+, and one C+3.50+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S2- atom to form distorted edge-sharing ONa3S trigonal pyramids.
DOI: 10.17188/1299843
title: Materials Data on Li6Fe2B4SO16 by Materials Project

description: Li6Fe2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–79°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share edges with six equivalent LiO6 octahedra. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. S is bonded to four equivalent O atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one Fe, and one B atom. In the second O site, O is bonded to three equivalent Li and one S atom to form edge-sharing OLi3S trigonal pyramids.
DOI: 10.17188/1299844
title: Materials Data on Li2Mn4O9 by Materials Project

description: Li2Mn4O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine MnO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are three shorter (2.01 Å) and three longer (2.14 Å) Li–O bond lengths. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent LiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There is three shorter (1.92 Å) and three longer (1.95 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six MnO6 octahedra, edges with three equivalent LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is three shorter (1.88 Å) and three longer (2.04 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Mn4+ atoms.
DOI: 10.17188/1299847
title: Materials Data on Li14Mn2O9 by Materials Project

description: Li14Mn2O9 crystallizes in the trigonal P-3 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 1.90–2.40 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.12 Å) Li–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with nine LiO4 tetrahedra and edges with three equivalent LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.05 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to six equivalent Li1+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.
DOI: 10.17188/1299848
title: Materials Data on MnP2O7 by Materials Project

description: MnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.95 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 three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one 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 bent 150 degrees geometry to one Mn4+ and one P5+ atom. 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 distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom.