cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307624
title: Materials Data on LiTePO5 by Materials Project

description: LiPTeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one P5+, and one Te4+ atom.
DOI: 10.17188/1307625
title: Materials Data on VSb by Materials Project

description: SbV is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge, face, and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All V–Sb bond lengths are 2.77 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent V3+ atoms.
DOI: 10.17188/1307626
title: Materials Data on As4H24C8S7N2 by Materials Project

description: (N(CH3)4)2As4S7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight tetramethylammonium molecules and two As4S7 ribbons oriented in the (0, 0, 1) direction. In each As4S7 ribbon, there are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.33 Å. In the second As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.19 Å) and two longer (2.35 Å) As–S bond lengths. In the third As3- site, As3- is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.16–2.37 Å. In the fourth As3- site, As3- is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.31 Å) As–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As3- atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two As3- atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one As3- atom. In the fourth S2- site, S2- is bonded in a water-like geometry to two As3- atoms. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two As3- atoms. In the sixth S2- site, S2- is bonded in a single-bond geometry to one As3- atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to two As3- atoms.
DOI: 10.17188/1307628
title: Materials Data on Sc5Si3 by Materials Project

description: Sc5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to five equivalent Si4- atoms to form distorted ScSi5 trigonal bipyramids that share corners with eight equivalent ScSi6 octahedra, corners with eight equivalent ScSi5 trigonal bipyramids, edges with six equivalent ScSi5 trigonal bipyramids, and faces with four equivalent ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Sc–Si bond distances ranging from 2.72–3.16 Å. In the second Sc+2.40+ site, Sc+2.40+ is bonded to six equivalent Si4- atoms to form distorted ScSi6 octahedra that share corners with six equivalent ScSi6 octahedra, corners with twelve equivalent ScSi5 trigonal bipyramids, edges with three equivalent ScSi6 octahedra, faces with two equivalent ScSi6 octahedra, and faces with six equivalent ScSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. All Sc–Si bond lengths are 2.83 Å. Si4- is bonded in a 9-coordinate geometry to nine Sc+2.40+ atoms.
DOI: 10.17188/1307629
title: Materials Data on V2NiSe4 by Materials Project

description: V2NiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of V–Se bond distances ranging from 2.43–2.71 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.47 Å) and four longer (2.53 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1307630
title: Materials Data on K2ReF6 by Materials Project

description: K2ReF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent ReF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent ReF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of K–F bond distances ranging from 2.86–3.02 Å. Re4+ is bonded to six equivalent F1- atoms to form ReF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Re–F bond lengths are 1.99 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Re4+ atom.
DOI: 10.17188/1307631
title: Materials Data on K2GeF6 by Materials Project

description: K2GeF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent GeF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent GeF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of K–F bond distances ranging from 2.91–3.04 Å. Ge4+ is bonded to six equivalent F1- atoms to form GeF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Ge–F bond lengths are 1.84 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ge4+ atom.
DOI: 10.17188/1307632
title: Materials Data on HgO by Materials Project

description: HgO is Cinnabar structured and crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one HgO ribbon oriented in the (0, 0, 1) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. O2- is bonded in a distorted water-like geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1307635
title: Materials Data on VFe5(PO4)6 by Materials Project

description: VFe5(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There is three shorter (1.88 Å) and three longer (2.01 Å) V–O bond length. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one FeO6 octahedra. There are three shorter (2.16 Å) and three longer (2.18 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.94 Å) and three longer (2.16 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two FeO6 octahedra. All Fe–O bond lengths are 2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There is three shorter (1.92 Å) and three longer (2.07 Å) Fe–O bond length. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. 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 VO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. 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 VO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1307638
title: Materials Data on Na4Cr2P(CO4)4 by Materials Project

description: Na4Cr2P(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–86°. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–86°. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr+3.50+, and one C4+ atom.
DOI: 10.17188/1307639
title: Materials Data on Fe3(O2F)2 by Materials Project

description: Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. Both Fe–F bond lengths are 2.14 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of distorted edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. The Fe–F bond length is 2.50 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the fourth Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.07 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the second F site, F is bonded in a 3-coordinate geometry to three Fe atoms.
DOI: 10.17188/1307640
title: Materials Data on Dy2WO6 by Materials Project

description: Dy2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.64 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.47 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.78 Å. W6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded to three Dy3+ and one W6+ atom to form ODy3W tetrahedra that share corners with six ODy3W tetrahedra and an edgeedge with one ODy4 tetrahedra. In the third O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy3W tetrahedra and edges with four ODy4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Dy3+ and one W6+ atom.
DOI: 10.17188/1307642
title: Materials Data on Na4V2P(CO4)4 by Materials Project

description: Na4V2P(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.60 Å. V+3.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V+3.50+, and one C4+ atom.
DOI: 10.17188/1307646
title: Materials Data on Li2MnPHO5 by Materials Project

description: Li2MnPHO5 crystallizes in the monoclinic P2_1/c 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 two equivalent PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.16–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.46 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids, corners with four equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Mn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids.
DOI: 10.17188/1307648
title: Materials Data on Li2MnP3O10 by Materials Project

description: Li2MnP3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.93 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. Mn3+ 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 1.93–2.31 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.50–1.64 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 and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1307650
title: Materials Data on Na4Mn2P(CO4)4 by Materials Project

description: Na4Mn2P(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent MnO6 octahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom.