cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655263
title: Materials Data on NdNb3O9 by Materials Project

description: NdNb3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.57 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Nb–O bond distances ranging from 1.87–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of Nb–O bond distances ranging from 1.86–2.25 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Nb–O bond distances ranging from 1.82–2.20 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Nb5+ atoms to form distorted edge-sharing ONd2Nb2 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms.
DOI: 10.17188/1655264
title: Materials Data on KOsBr4NO2 by Materials Project

description: KOsNO2(Br)4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of sixteen hydrobromic acid molecules and two KOsNO2 ribbons oriented in the (0, 0, 1) direction. In each KOsNO2 ribbon, K1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three O2- atoms. The K–N bond length is 3.18 Å. There are a spread of K–O bond distances ranging from 2.81–2.91 Å. Os4+ is bonded in a linear geometry to one N3- and one O2- atom. The Os–N bond length is 1.69 Å. The Os–O bond length is 2.06 Å. N3- is bonded in a distorted single-bond geometry to one K1+ and one Os4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one Os4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ atoms.
DOI: 10.17188/1655265
title: Materials Data on Rb2Cu2Sb2S5 by Materials Project

description: Rb2Cu2Sb2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.64 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.36–2.43 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.52 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.55 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded to two Rb1+, two equivalent Cu1+, and one Sb3+ atom to form distorted corner-sharing SRb2Cu2Sb trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent Cu1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two Cu1+, and one Sb3+ atom.
DOI: 10.17188/1655266
title: Materials Data on Li2FeOF3 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: 10.17188/1655267
title: Materials Data on HoCuTe2 by Materials Project

description: HoCuTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Te2- atoms to form HoTe6 octahedra that share corners with twelve equivalent CuTe6 octahedra, edges with six equivalent HoTe6 octahedra, and faces with two equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ho–Te bond lengths are 3.07 Å. Cu1+ is bonded to six equivalent Te2- atoms to form CuTe6 octahedra that share corners with twelve equivalent HoTe6 octahedra, edges with six equivalent CuTe6 octahedra, and faces with two equivalent HoTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cu–Te bond lengths are 2.91 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Ho3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1655269
title: Materials Data on CrCoO4 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: 10.17188/1655270
title: Materials Data on Li3Mn2CoO6 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: 10.17188/1655271
title: Materials Data on Ca2CdPd2 by Materials Project

description: Ca2Pd2Cd crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (3.07 Å) and four longer (3.17 Å) Ca–Pd bond lengths. There are two shorter (3.45 Å) and two longer (3.46 Å) Ca–Cd bond lengths. Pd is bonded in a 9-coordinate geometry to six equivalent Ca, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.72 Å. Both Pd–Cd bond lengths are 2.77 Å. Cd is bonded to eight equivalent Ca and four equivalent Pd atoms to form a mixture of distorted edge and face-sharing CdCa8Pd4 cuboctahedra.
DOI: 10.17188/1655276
title: Materials Data on LaEuAg2 by Materials Project

description: EuLaAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Eu–Ag bond lengths are 3.32 Å. La is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All La–Ag bond lengths are 3.32 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent La atoms.
DOI: 10.17188/1655277
title: Materials Data on TaTiC2 by Materials Project

description: TiTaC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent C4- atoms to form TiC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–C bond lengths are 2.20 Å. Ta4+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ta–C bond lengths are 2.22 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Ta4+ atoms to form a mixture of edge and corner-sharing CTa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655278
title: Materials Data on Li5Mn2CoO8 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: 10.17188/1655279
title: Materials Data on LaHg2 by Materials Project

description: LaHg2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La is bonded to twelve equivalent Hg atoms to form a mixture of distorted edge and face-sharing LaHg12 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.49 Å) La–Hg bond lengths. Hg is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Hg atoms. All Hg–Hg bond lengths are 2.98 Å.
DOI: 10.17188/1655280
title: Materials Data on NaCr2O4 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: 10.17188/1655281
title: Materials Data on Np2SO10 by Materials Project

description: Np2SO10 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two Np2SO10 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Np7+ sites. In the first Np7+ site, Np7+ is bonded to five O2- atoms to form distorted NpO5 trigonal bipyramids that share corners with two equivalent NpO5 square pyramids and a cornercorner with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.79–2.44 Å. In the second Np7+ site, Np7+ is bonded to five O2- atoms to form distorted NpO5 square pyramids that share a cornercorner with one SO4 tetrahedra and corners with two equivalent NpO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 1.79–2.42 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NpO5 square pyramid and a cornercorner with one NpO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np7+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np7+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np7+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Np7+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Np7+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom.
DOI: 10.17188/1655282
title: Materials Data on MnZnS2 by Materials Project

description: MnZnS2 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.42 Å) Mn–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.39 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra.
DOI: 10.17188/1655283
title: Materials Data on SiSe2 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: 10.17188/1655284
title: Materials Data on Pr4PClO8 by Materials Project

description: Pr4PO8Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.36–2.63 Å. The Pr–Cl bond length is 3.32 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.37–2.66 Å. The Pr–Cl bond length is 3.38 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.04 Å) and one longer (3.58 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+, one P5+, and one Cl1- atom. The O–Cl bond length is 3.39 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.02 Å) and one longer (3.61 Å) O–Cl bond lengths. Cl1- is bonded in a 10-coordinate geometry to four Pr3+ and six O2- atoms.
DOI: 10.17188/1655285
title: Materials Data on LiCa2CuN2 by Materials Project

description: LiCa2CuN2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.89 Å. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.50 Å. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.86 Å. N3- is bonded to one Li1+, four equivalent Ca2+, and one Cu1+ atom to form a mixture of edge and corner-sharing NLiCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1655286
title: Materials Data on CaB2H2O7 by Materials Project

description: CaB2H2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.99 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.40–1.54 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a water-like geometry to one B and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1655287
title: Materials Data on H13PtC3N3Cl2O by Materials Project

description: Pt(NH3)2Cl2C3NH7O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cisplatino molecules and two n,n-dimethylformamide molecules.
DOI: 10.17188/1655288
title: Materials Data on TmAsPt by Materials Project

description: TmPtAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing TmAs6Pt6 cuboctahedra. All Tm–Pt bond lengths are 3.22 Å. All Tm–As bond lengths are 3.03 Å. In the second Tm3+ site, Tm3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of distorted edge and face-sharing TmAs6Pt6 cuboctahedra. All Tm–Pt bond lengths are 3.02 Å. All Tm–As bond lengths are 3.21 Å. Pt2- is bonded in a 9-coordinate geometry to six Tm3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.48 Å. As1- is bonded in a 9-coordinate geometry to six Tm3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1655289
title: Materials Data on Nd6Al5Fe9 by Materials Project

description: Nd6Fe9Al5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.07 Å) and four longer (3.22 Å) Nd–Fe bond lengths. There are four shorter (3.27 Å) and one longer (3.38 Å) Nd–Al bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Nd–Fe bond length is 3.13 Å. There are two shorter (3.27 Å) and three longer (3.35 Å) Nd–Al bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. There are one shorter (2.51 Å) and two longer (2.60 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. All Fe–Al bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Al atoms to form a mixture of face and corner-sharing FeNd2Al2Fe8 cuboctahedra. There are one shorter (2.54 Å) and two longer (2.56 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.63 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Nd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Nd, six Fe, and one Al atom. The Al–Al bond length is 2.75 Å.
DOI: 10.17188/1655290
title: Materials Data on LaNiPO by Materials Project

description: LaNiPO is lead oxide-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaO sheet oriented in the (0, 0, 1) direction and one NiP sheet oriented in the (0, 0, 1) direction. In the LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the NiP sheet, Ni2+ is bonded to four equivalent P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 trigonal pyramids. All Ni–P bond lengths are 2.24 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Ni2+ atoms.
DOI: 10.17188/1655292
title: Materials Data on EuAg2Pb by Materials Project

description: EuAg2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Pb atoms. All Eu–Ag bond lengths are 3.17 Å. All Eu–Pb bond lengths are 3.67 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Pb atoms. All Ag–Pb bond lengths are 3.17 Å. Pb is bonded in a distorted body-centered cubic geometry to six equivalent Eu and eight equivalent Ag atoms.
DOI: 10.17188/1655293
title: Materials Data on LaMn7O12 by Materials Project

description: LaMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.74 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 1.99–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and three Mn3+ atoms.