cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743325
title: Materials Data on SrLaVO4 by Materials Project

description: SrLaVO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.81 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.80 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one V3+ atom to form distorted OSrLa4V octahedra that share corners with seventeen OSr2La2V2 octahedra, edges with eight OSrLa4V octahedra, and faces with four equivalent OSr2La2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one V3+ atom to form distorted OSr4LaV octahedra that share corners with seventeen OSr2La2V2 octahedra, edges with eight OSrLa4V octahedra, and faces with four equivalent OSr2La2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent V3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2V2 octahedra. The corner-sharing octahedra tilt angles range from 6–54°.
DOI: 10.17188/1743326
title: Materials Data on Ce2CoGe4Ru3 by Materials Project

description: Ce2Ru3CoGe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to six Ru, two equivalent Co, and eight Ge atoms. All Ce–Ru bond lengths are 3.28 Å. Both Ce–Co bond lengths are 3.28 Å. There are four shorter (3.24 Å) and four longer (3.26 Å) Ce–Ge bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.44 Å. In the second Ru site, Ru is bonded to four equivalent Ce and four equivalent Ge atoms to form distorted RuCe4Ge4 cuboctahedra that share edges with four equivalent RuCe4Ge4 cuboctahedra and faces with four equivalent CoCe4Ge4 cuboctahedra. All Ru–Ge bond lengths are 2.42 Å. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.44 Å. Co is bonded to four equivalent Ce and four equivalent Ge atoms to form distorted CoCe4Ge4 cuboctahedra that share edges with four equivalent CoCe4Ge4 cuboctahedra and faces with four equivalent RuCe4Ge4 cuboctahedra. All Co–Ge bond lengths are 2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ru, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, four Ru, and one Ge atom.
DOI: 10.17188/1743327
title: Materials Data on PNO3 by Materials Project

description: PO3N crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two PO3N ribbons oriented in the (1, 0, 0) direction. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.64 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1743328
title: Materials Data on Ti2Ni(PO5)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: 10.17188/1743329
title: Materials Data on Pr2NiO4 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: 10.17188/1743330
title: Materials Data on Sr7TeN6 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: 10.17188/1743331
title: Materials Data on LuNi3 by Materials Project

description: LuNi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Ni atoms to form LuNi12 cuboctahedra that share corners with twelve equivalent LuNi12 cuboctahedra, edges with twenty-four equivalent NiLu4Ni8 cuboctahedra, faces with six equivalent LuNi12 cuboctahedra, and faces with twelve equivalent NiLu4Ni8 cuboctahedra. All Lu–Ni bond lengths are 2.68 Å. Ni is bonded to four equivalent Lu and eight equivalent Ni atoms to form distorted NiLu4Ni8 cuboctahedra that share corners with twelve equivalent NiLu4Ni8 cuboctahedra, edges with eight equivalent LuNi12 cuboctahedra, edges with sixteen equivalent NiLu4Ni8 cuboctahedra, faces with four equivalent LuNi12 cuboctahedra, and faces with fourteen equivalent NiLu4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.68 Å.
DOI: 10.17188/1743332
title: Materials Data on Nb2ReRh by Materials Project

description: Nb2ReRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2ReRh ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Re and one Rh atom. The Nb–Re bond length is 2.25 Å. The Nb–Rh bond length is 2.30 Å. Re is bonded in a linear geometry to two equivalent Nb atoms. Rh is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1743333
title: Materials Data on VMoN3 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: 10.17188/1743334
title: Materials Data on Rb2SbAuI6 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: 10.17188/1743335
title: Materials Data on K2Na(SbO3)3 by Materials Project

description: K2Na(SbO3)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.89 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.91 Å. Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.59 Å) Na–O bond lengths. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the second O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the ninth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra.
DOI: 10.17188/1743336
title: Materials Data on Li2RuN2 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: 10.17188/1743337
title: Materials Data on CN2O by Materials Project

description: N2CO is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyanic acid molecules and two nitrogen molecules.
DOI: 10.17188/1743338
title: Materials Data on LaNdMn2O6 by Materials Project

description: NdLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 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 2.38–2.76 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nd3+, one La3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two equivalent La3+, and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Mn3+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1743339
title: Materials Data on Mn2FeO6 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: 10.17188/1743340
title: Materials Data on LiZnCd2 by Materials Project

description: LiCd2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCd2Zn ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Cd atoms. Both Li–Cd bond lengths are 2.82 Å. Cd is bonded in a linear geometry to one Li and one Zn atom. The Cd–Zn bond length is 2.85 Å. Zn is bonded in a linear geometry to two equivalent Cd atoms.
DOI: 10.17188/1743341
title: Materials Data on Y3Ga8Rh3 by Materials Project

description: Y3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four equivalent Rh and twelve Ga atoms. All Y–Rh bond lengths are 3.48 Å. There are four shorter (3.19 Å) and eight longer (3.22 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (3.01 Å) and two longer (3.04 Å) Y–Rh bond lengths. There are four shorter (3.06 Å) and four longer (3.16 Å) Y–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Y and six Ga atoms. There are two shorter (2.54 Å) and four longer (2.60 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to three Y, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.72 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.56 Å.
DOI: 10.17188/1743343
title: Materials Data on Eu3Mg by Materials Project

description: MgEu3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten Eu atoms. There are a spread of Mg–Eu bond distances ranging from 3.67–3.77 Å. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded to two equivalent Mg and ten Eu atoms to form a mixture of corner, edge, and face-sharing EuEu10Mg2 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.62–3.97 Å. In the second Eu site, Eu is bonded to four equivalent Mg and eight Eu atoms to form a mixture of distorted corner, edge, and face-sharing EuEu8Mg4 cuboctahedra. There are two shorter (3.81 Å) and two longer (3.97 Å) Eu–Eu bond lengths. In the third Eu site, Eu is bonded to four equivalent Mg and eight Eu atoms to form distorted EuEu8Mg4 cuboctahedra that share corners with ten equivalent EuEu8Mg4 cuboctahedra, edges with fourteen EuEu10Mg2 cuboctahedra, and faces with sixteen EuEu10Mg2 cuboctahedra. Both Eu–Eu bond lengths are 3.97 Å.
DOI: 10.17188/1743344
title: Materials Data on MgO by Materials Project

description: MgO crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing MgO5 trigonal bipyramids. There are three shorter (2.03 Å) and two longer (2.12 Å) Mg–O bond lengths. O2- is bonded to five equivalent Mg2+ atoms to form a mixture of corner and edge-sharing OMg5 trigonal bipyramids.
DOI: 10.17188/1743345
title: Materials Data on LaClO2 by Materials Project

description: LaO2Cl crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one LaO2Cl sheet oriented in the (1, 0, 0) direction. La is bonded in a 6-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of La–O bond distances ranging from 2.45–2.85 Å. Both La–Cl bond lengths are 2.81 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent La and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four equivalent La and one O atom. The O–O bond length is 1.51 Å. Cl is bonded in an L-shaped geometry to two equivalent La atoms.
DOI: 10.17188/1743347
title: Materials Data on SmBiRu2O7 by Materials Project

description: SmRu2BiO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with two equivalent SmO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.23–2.56 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent SmO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent SmO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two Ru4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ru4+ atoms to form distorted OSm2Ru2 tetrahedra that share corners with six OSm2Ru2 tetrahedra and an edgeedge with one OSm2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OSm2Bi2 tetrahedra.
DOI: 10.17188/1743348
title: Materials Data on TeH15C5NOF6 by Materials Project

description: N(CH3)4CH2OHTeF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four tetramethylammonium molecules, and four HTeF6 clusters. In each HTeF6 cluster, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.99 Å) and one longer (1.43 Å) H–F bond length. Te2- is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.17 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to one H1+ and one Te2- atom.
DOI: 10.17188/1743349
title: Materials Data on Li4Co2C4SO16 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: 10.17188/1743350
title: Materials Data on Li3TiNi3O8 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: 10.17188/1743351
title: Materials Data on Li4CrFe3O8 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: 10.17188/1743353
title: Materials Data on Li3Fe3(BO3)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: 10.17188/1743354
title: Materials Data on Ca3NdMn4O12 by Materials Project

description: Ca3NdMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.66 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.63 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two equivalent Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two equivalent Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms.