cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690775
title: Materials Data on Sr2MnTeO6 by Materials Project

description: Sr2MnTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.07 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Mn–O bond lengths are 2.17 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Te–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mn2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one Mn2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mn2+, and one Te6+ atom.
DOI: 10.17188/1690776
title: Materials Data on LiFePO4 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: 10.17188/1690777
title: Materials Data on SnBi by Materials Project

description: SnBi is Heusler-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sn is bonded in a body-centered cubic geometry to four equivalent Sn and four equivalent Bi atoms. All Sn–Sn bond lengths are 3.39 Å. All Sn–Bi bond lengths are 3.40 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Sn and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.39 Å.
DOI: 10.17188/1690778
title: Materials Data on CoS2N5ClO4 by Materials Project

description: CoNN2OSN2ClSO3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four azanylidynecobalt molecules, four sulfur trioxide molecules, four N2Cl clusters, and four N2OS clusters. In each N2Cl cluster, N+1.80+ is bonded in a 1-coordinate geometry to one Cl1- atom. The N–Cl bond length is 1.77 Å. Cl1- is bonded in a distorted L-shaped geometry to two equivalent N+1.80+ atoms. In each N2OS cluster, N+1.80+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.83 Å. S2- is bonded in a 1-coordinate geometry to two equivalent N+1.80+ and one O2- atom. The S–O bond length is 1.46 Å. O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1690779
title: Materials Data on Li3Mn(SbO3)4 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: 10.17188/1690780
title: Materials Data on Tc3Pd by Materials Project

description: Tc3Pd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Tc+0.67- sites. In the first Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form a mixture of edge, face, and corner-sharing TcTc9Pd3 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.74 Å) Tc–Tc bond lengths. All Tc–Pd bond lengths are 2.81 Å. In the second Tc+0.67- site, Tc+0.67- is bonded to twelve Tc+0.67- atoms to form TcTc12 cuboctahedra that share corners with six equivalent TcTc12 cuboctahedra, edges with eighteen TcTc9Pd3 cuboctahedra, and faces with eighteen TcTc9Pd3 cuboctahedra. All Tc–Tc bond lengths are 2.74 Å. In the third Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form a mixture of edge, face, and corner-sharing TcTc9Pd3 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.74 Å) Tc–Tc bond lengths. All Tc–Pd bond lengths are 2.81 Å. In the fourth Tc+0.67- site, Tc+0.67- is bonded to sixteen Tc+0.67- atoms to form a mixture of edge, face, and corner-sharing TcTc16 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.72–5.48 Å. In the fifth Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form TcTc9Pd3 cuboctahedra that share corners with seventeen TcTc9Pd3 cuboctahedra, edges with sixteen TcTc9Pd3 cuboctahedra, and faces with fifteen TcTc16 cuboctahedra. All Tc–Tc bond lengths are 2.74 Å. All Tc–Pd bond lengths are 2.81 Å. In the sixth Tc+0.67- site, Tc+0.67- is bonded to twelve Tc+0.67- atoms to form TcTc12 cuboctahedra that share corners with eleven TcTc13Pd3 cuboctahedra, edges with sixteen TcTc9Pd3 cuboctahedra, and faces with twenty-one TcTc13Pd3 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.74 Å) Tc–Tc bond lengths. In the seventh Tc+0.67- site, Tc+0.67- is bonded to thirteen Tc+0.67- and three equivalent Pd2+ atoms to form TcTc13Pd3 cuboctahedra that share corners with seventeen TcTc9Pd3 cuboctahedra, edges with twenty TcTc9Pd3 cuboctahedra, and faces with twenty-five TcTc13Pd3 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.74–5.48 Å. All Tc–Pd bond lengths are 2.81 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six equivalent Tc+0.67- atoms. In the second Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six Tc+0.67- atoms.
DOI: 10.17188/1690781
title: Materials Data on TiSi by Materials Project

description: TiSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.62–2.90 Å. Si4- is bonded to eight equivalent Ti4+ and four equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing SiTi8Si4 cuboctahedra. All Si–Si bond lengths are 2.80 Å.
DOI: 10.17188/1690782
title: Materials Data on Mn2Hg(CO)10 by Materials Project

description: Mn2Hg(CO)10 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Mn2Hg(CO)10 clusters. Mn2+ is bonded to one Hg2+ and five C+1.40+ atoms to form distorted corner-sharing MnHgC5 square pyramids. The Mn–Hg bond length is 2.71 Å. There is one shorter (1.82 Å) and four longer (1.85 Å) Mn–C bond length. Hg2+ is bonded in a linear geometry to two equivalent Mn2+ atoms. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom.
DOI: 10.17188/1690783
title: Materials Data on PrCrTeO6 by Materials Project

description: PrCrTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Pr–O bond lengths are 2.40 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent PrO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. All Cr–O bond lengths are 2.11 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Te–O bond lengths are 1.97 Å. O2- is bonded in a 3-coordinate geometry to one Pr3+, one Cr5+, and one Te4+ atom.
DOI: 10.17188/1690784
title: Materials Data on Hf3(Mn2Si3)2 by Materials Project

description: Hf3Mn4Si6 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Si4- atoms to form HfSi7 pentagonal bipyramids that share corners with two equivalent MnSi6 octahedra, corners with eight HfSi7 pentagonal bipyramids, edges with three HfSi7 pentagonal bipyramids, faces with two equivalent MnSi6 octahedra, and faces with three HfSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Hf–Si bond distances ranging from 2.60–2.84 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si4- atoms to form HfSi7 pentagonal bipyramids that share corners with two equivalent MnSi6 octahedra, corners with six HfSi7 pentagonal bipyramids, edges with two equivalent HfSi7 pentagonal bipyramids, faces with two equivalent MnSi6 octahedra, and faces with six HfSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Hf–Si bond distances ranging from 2.72–2.84 Å. In the third Hf4+ site, Hf4+ is bonded to seven Si4- atoms to form HfSi7 pentagonal bipyramids that share corners with four equivalent MnSi6 octahedra, corners with six HfSi7 pentagonal bipyramids, an edgeedge with one HfSi7 pentagonal bipyramid, and faces with five HfSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Hf–Si bond distances ranging from 2.68–2.82 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.40–2.46 Å. In the second Mn3+ site, Mn3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.35–2.85 Å. In the third Mn3+ site, Mn3+ is bonded to six Si4- atoms to form distorted MnSi6 octahedra that share corners with eight HfSi7 pentagonal bipyramids, faces with two equivalent MnSi6 octahedra, and faces with four HfSi7 pentagonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.39–2.48 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 6-coordinate geometry to one Hf4+, four equivalent Mn3+, and one Si4- atom. The Si–Si bond length is 2.35 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Hf4+ and four Mn3+ atoms. In the third Si4- site, Si4- is bonded in a 12-coordinate geometry to four Hf4+ and four equivalent Mn3+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to four Hf4+ and five Mn3+ atoms. In the fifth Si4- site, Si4- is bonded in a 5-coordinate geometry to one Hf4+ and six Mn3+ atoms. In the sixth Si4- site, Si4- is bonded in a 10-coordinate geometry to six Hf4+, two equivalent Mn3+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.52 Å.
DOI: 10.17188/1690785
title: Materials Data on Fe3P2(HO)8 by Materials Project

description: Fe3P2(HO2)4(H2)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four hydrogen molecules and two Fe3P2(HO2)4 sheets oriented in the (0, 1, 0) direction. In each Fe3P2(HO2)4 sheet, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to two equivalent H1+ and four O2- atoms. Both Fe–H bond lengths are 2.09 Å. There are two shorter (1.99 Å) and two longer (2.22 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.87 Å. P1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a distorted single-bond geometry to one Fe2+ and one H1+ atom. The H–H bond length is 0.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P1+ atom.
DOI: 10.17188/1690786
title: Materials Data on PrGe2Ir by Materials Project

description: PrIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Pr–Ir bond lengths are 3.26 Å. There are a spread of Pr–Ge bond distances ranging from 3.33–3.51 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. There are two shorter (3.28 Å) and four longer (3.34 Å) Pr–Ir bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.04–3.49 Å. Ir is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.50–2.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Pr, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Pr, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.86 Å.
DOI: 10.17188/1690787
title: Materials Data on Tb2(Ni2B)5 by Materials Project

description: Tb2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Tb–Ni bond distances ranging from 2.81–3.16 Å. There are a spread of Tb–B bond distances ranging from 2.72–3.04 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Tb–Ni bond distances ranging from 2.77–3.34 Å. There are two shorter (2.75 Å) and one longer (2.86 Å) Tb–B bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.07 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Tb and three B atoms. There are two shorter (2.04 Å) and one longer (2.14 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Tb and three B atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) Ni–B bond lengths. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 1.93–2.20 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Tb and four B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.14 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four B atoms. There are two shorter (2.05 Å) and two longer (2.09 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.13 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Tb and two B atoms. There are one shorter (2.02 Å) and one longer (2.22 Å) Ni–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Tb, six Ni, and one B atom. The B–B bond length is 1.73 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Tb, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Tb, six Ni, and one B atom. The B–B bond length is 1.89 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Tb and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Tb, six Ni, and one B atom.
DOI: 10.17188/1690788
title: Materials Data on Li3Mn5FeO12 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: 10.17188/1690789
title: Materials Data on Ta4(Pd3Rh)3 by Materials Project

description: Ta4(RhPd3)3 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to six Rh and six equivalent Pd atoms to form TaPd6Rh6 cuboctahedra that share corners with twelve TaPd6Rh6 cuboctahedra, edges with eighteen PdTa4Pd8 cuboctahedra, faces with six equivalent TaPd9Rh3 cuboctahedra, and faces with six equivalent PdTa4Pd6Rh2 cuboctahedra. All Ta–Rh bond lengths are 2.79 Å. All Ta–Pd bond lengths are 2.80 Å. In the second Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with twelve TaPd6Rh6 cuboctahedra, edges with eighteen PdTa4Pd8 cuboctahedra, faces with six equivalent TaPd9Rh3 cuboctahedra, and faces with twelve PdTa4Pd8 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.80 Å) Ta–Pd bond lengths. In the third Ta site, Ta is bonded to three Rh and nine Pd atoms to form TaPd9Rh3 cuboctahedra that share corners with six equivalent TaPd9Rh3 cuboctahedra, corners with twelve equivalent PdTa4Pd6Rh2 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with eight TaPd6Rh6 cuboctahedra, and faces with nine PdTa4Pd8 cuboctahedra. All Ta–Rh bond lengths are 2.68 Å. There are six shorter (2.80 Å) and three longer (2.93 Å) Ta–Pd bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four Ta, four Rh, and four equivalent Pd atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Rh–Rh bond lengths. All Rh–Pd bond lengths are 2.79 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Ta, four equivalent Rh, and four equivalent Pd atoms. All Rh–Pd bond lengths are 2.79 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, edges with eight TaPd6Rh6 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with fourteen PdTa4Pd8 cuboctahedra. There are two shorter (2.78 Å) and six longer (2.81 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four Ta, two Rh, and six Pd atoms to form distorted PdTa4Pd6Rh2 cuboctahedra that share corners with four equivalent TaPd9Rh3 cuboctahedra, corners with fourteen equivalent PdTa4Pd6Rh2 cuboctahedra, edges with six TaPd6Rh6 cuboctahedra, edges with eight PdTa4Pd8 cuboctahedra, faces with four TaPd6Rh6 cuboctahedra, and faces with eleven PdTa4Pd8 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.81 Å) Pd–Pd bond lengths.
DOI: 10.17188/1690790
title: Materials Data on Gd2TlHg by Materials Project

description: Gd2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Gd–Hg bond lengths are 3.28 Å. All Gd–Tl bond lengths are 3.28 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1690791
title: Materials Data on BaTm2NiO5 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: 10.17188/1690793
title: Materials Data on Na2Mn2Cd(PO4)3 by Materials Project

description: Na2Mn2Cd(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.95 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 2.39–2.67 Å. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one CdO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.26 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are four shorter (2.30 Å) and two longer (2.41 Å) Cd–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 corners with two equivalent CdO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn+2.50+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn+2.50+, one Cd2+, and one P5+ atom.