cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704878
title: Materials Data on V2I3NO13 by Materials Project

description: (V2O13I3)2N2 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional and consists of four ammonia molecules and one V2O13I3 framework. In the V2O13I3 framework, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two I5+ atoms. There are one shorter (1.88 Å) and one longer (2.75 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and one I5+ atom. The O–I bond length is 2.59 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.57 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent I5+ atoms. There are one shorter (1.84 Å) and one longer (2.47 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longer (2.60 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1704879
title: Materials Data on Li3Cr3NiO8 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: 10.17188/1704880
title: Materials Data on Y3TlS6 by Materials Project

description: YY2TlS4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two yttrium molecules; and one Y2TlS4 sheet oriented in the (0, 0, 1) direction. In the Y2TlS4 sheet, Y3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Y–S bond lengths are 2.44 Å. Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.15 Å. S2- is bonded in a distorted linear geometry to one Y3+ and one Tl3+ atom.
DOI: 10.17188/1704882
title: Materials Data on NdGa2Pt3 by Materials Project

description: NdPt3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd2+ is bonded to twelve equivalent Pt2- atoms to form a mixture of edge, corner, and face-sharing NdPt12 cuboctahedra. All Nd–Pt bond lengths are 3.47 Å. Pt2- is bonded in a 12-coordinate geometry to four equivalent Nd2+ and four equivalent Ga2+ atoms. All Pt–Ga bond lengths are 2.60 Å. Ga2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms.
DOI: 10.17188/1704885
title: Materials Data on Na3Cr(Mo3O16)2 by Materials Project

description: Na3Cr(Mo3O16)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.70 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–3.00 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.41 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.49 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.18 Å. Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 1.75–1.98 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Cr atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Mo and one Cr atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a distorted linear geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Na and one Mo atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na and one Mo atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å.
DOI: 10.17188/1704886
title: Materials Data on YO2 by Materials Project

description: YO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. In the second O site, O is bonded to four equivalent Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1704888
title: Materials Data on Ag6Mo2ClO7F3 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: 10.17188/1704889
title: Materials Data on CsSm2Ag3Te5 by Materials Project

description: CsSm2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–3.97 Å. Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share a cornercorner with one SmTe6 octahedra, corners with four equivalent AgAgTe4 tetrahedra, edges with four equivalent SmTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sm–Te bond distances ranging from 3.12–3.21 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent SmTe6 octahedra. There are two shorter (2.83 Å) and two longer (2.93 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to one Ag1+ and four Te2- atoms to form distorted AgAgTe4 tetrahedra that share corners with two equivalent TeCsSm3Ag2 octahedra, corners with four equivalent SmTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent SmTe6 octahedra, and an edgeedge with one AgAgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–62°. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.88–2.92 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+, three equivalent Sm3+, and two equivalent Ag1+ atoms to form distorted TeCsSm3Ag2 octahedra that share a cornercorner with one TeCsSm3Ag2 octahedra, corners with two equivalent AgAgTe4 tetrahedra, and edges with four equivalent TeCsSm3Ag2 octahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1704890
title: Materials Data on MnCr3Te4 by Materials Project

description: Cr3MnTe4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent MnTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Cr–Te bond lengths are 2.85 Å. In the second Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with eight equivalent CrTe6 octahedra, edges with six CrTe6 octahedra, and faces with two equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.84 Å) and two longer (2.85 Å) Cr–Te bond lengths. In the third Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with four equivalent CrTe6 octahedra, corners with eight equivalent MnTe6 octahedra, edges with six CrTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.82 Å) and four longer (2.84 Å) Cr–Te bond lengths. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with twelve CrTe6 octahedra, edges with two equivalent MnTe6 octahedra, edges with four equivalent CrTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.86 Å) and four longer (2.87 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four Cr2+ and two equivalent Mn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to five Cr2+ and one Mn2+ atom.
DOI: 10.17188/1704891
title: Materials Data on Sr2TbTaO6 by Materials Project

description: Sr2TbTaO6 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 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Tb–O bond distances ranging from 2.27–2.29 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Tb3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tb3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tb3+, and one Ta5+ atom.
DOI: 10.17188/1704893
title: Materials Data on Na3P3O10 by Materials Project

description: Na3P3O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with five PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.66 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one P atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one P atom.
DOI: 10.17188/1704894
title: Materials Data on YbRe3O16 by Materials Project

description: YbRe3O16 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four YbRe3O16 ribbons oriented in the (1, 0, 0) direction. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.50 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.74 Å) and three longer (1.76 Å) Re–O bond length. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Re atom. In the sixth O site, O is bonded in a single-bond geometry to one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Yb atom. In the eleventh O site, O is bonded in a distorted linear geometry to one Yb and one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one Yb atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Yb atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Re atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Yb atom.
DOI: 10.17188/1704895
title: Materials Data on MoH2(CO2)2 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: 10.17188/1704896
title: Materials Data on Li5Fe2P2(CO7)2 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: 10.17188/1704899
title: Materials Data on Sm3VGeO9 by Materials Project

description: Sm3VGeO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.65 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.77 Å. In the third Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, an edgeedge with one SmO7 pentagonal bipyramid, and an edgeedge with one VO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.30–2.58 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one SmO7 pentagonal bipyramid and an edgeedge with one SmO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SmO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one V5+ atom. In the third O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with two equivalent OSm3Ge tetrahedra and edges with two OSm4 tetrahedra. In the fourth O2- site, O2- is bonded to three Sm3+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ge tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one V5+ atom.
DOI: 10.17188/1704900
title: Materials Data on Li2V(OF)2 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: 10.17188/1704901
title: Materials Data on Li2MnV2O6 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: 10.17188/1704902
title: Materials Data on LiVPO5 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: 10.17188/1704903
title: Materials Data on Rb2LiAlF6 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: 10.17188/1704904
title: Materials Data on V3CrO8 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: 10.17188/1704908
title: Materials Data on YZnSn2 by Materials Project

description: YZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded to four equivalent Zn and eight Sn atoms to form a mixture of corner, edge, and face-sharing YZn4Sn8 cuboctahedra. All Y–Zn bond lengths are 3.31 Å. There are four shorter (3.16 Å) and four longer (3.30 Å) Y–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Y, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.09 Å. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.09 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Zn atoms.
DOI: 10.17188/1704909
title: Materials Data on NaLa2Mn3O9 by Materials Project

description: NaLa2Mn3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are six shorter (2.74 Å) and six longer (2.83 Å) Na–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent NaO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.74 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent NaO12 cuboctahedra, and faces with five equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is three shorter (1.92 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Mn–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three equivalent La3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Mn+3.67+ atoms.