cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727782
title: Materials Data on Sb2Te3(SeF4)3 by Materials Project

description: Sb2Te3(SeF4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three Se2- and one F1- atom. There are a spread of Te–Se bond distances ranging from 2.49–3.45 Å. The Te–F bond length is 3.02 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to two Se2- and one F1- atom. There are one shorter (2.54 Å) and one longer (2.63 Å) Te–Se bond lengths. The Te–F bond length is 2.85 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. There are one shorter (2.55 Å) and one longer (2.61 Å) Te–Se bond lengths. There are one shorter (2.77 Å) and one longer (2.99 Å) Te–F bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Te4+ and two F1- atoms. There are one shorter (3.00 Å) and one longer (3.09 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Te4+ and three F1- atoms. There are a spread of Se–F bond distances ranging from 3.05–3.49 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Te4+ and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.21–3.35 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+, one Te4+, and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+, one Te4+, and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and two Se2- atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Se2- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3+, one Te4+, and one Se2- atom.
DOI: 10.17188/1727783
title: Materials Data on KDy(MoO4)2 by Materials Project

description: KDy(MoO4)2 is Zircon-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.99 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.52 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.89 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Dy3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom.
DOI: 10.17188/1727784
title: Materials Data on CoH15N6(ClO)2 by Materials Project

description: (CoN4H9OCl)2(H2)3(NH2NO)2(HCl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrazino alcohol molecules, four hydrochloric acid molecules, eight hydrogen molecules, and four CoN4H9OCl clusters. In each CoN4H9OCl cluster, Co3+ is bonded in a 6-coordinate geometry to three N2-, two H1+, and one O2- atom. There are a spread of Co–N bond distances ranging from 1.95–2.11 Å. There is one shorter (1.92 Å) and one longer (1.97 Å) Co–H bond length. The Co–O bond length is 2.03 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one N2- and two H1+ atoms. The N–N bond length is 1.34 Å. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted L-shaped geometry to one Co3+ and one N2- atom. The N–N bond length is 1.25 Å. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal planar geometry to one Co3+ and two N2- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to one Co3+ and one H1+ atom. The H–H bond length is 0.78 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co3+ and one H1+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 1.98 Å. O2- is bonded in a distorted water-like geometry to one Co3+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1727785
title: Materials Data on LiCu2(C2O5)2 by Materials Project

description: LiCu2(C2O5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.65 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.45 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.43 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.40 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu+1.50+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom.
DOI: 10.17188/1727787
title: Materials Data on LaHg2 by Materials Project

description: LaHg2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one LaHg2 sheet oriented in the (0, 0, 1) direction. La is bonded in a distorted hexagonal planar geometry to six equivalent Hg atoms. All La–Hg bond lengths are 3.22 Å. Hg is bonded in a distorted trigonal planar geometry to three equivalent La atoms.
DOI: 10.17188/1727788
title: Materials Data on CsTeAu 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: 10.17188/1727789
title: Materials Data on GdTmCd2 by Materials Project

description: TmGdCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Tm–Cd bond lengths are 3.25 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Gd–Cd bond lengths are 3.25 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Gd atoms.
DOI: 10.17188/1727790
title: Materials Data on ZnH6(Se2N)2 by Materials Project

description: ZnH6(NSe2)2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one ZnH6(NSe2)2 ribbon oriented in the (0, 1, 0) direction. Zn2+ is bonded in a tetrahedral geometry to two N and two Se2- atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Zn–N bond lengths. There are one shorter (2.44 Å) and one longer (2.45 Å) Zn–Se bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. All N–H bond lengths are 1.02 Å. In the second N site, N is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing NZnH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Zn2+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two Se2- atoms. The Se–Se bond length is 2.36 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.39 Å. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Zn2+ and one Se2- atom.
DOI: 10.17188/1727791
title: Materials Data on Fe2P3(HO3)3 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: 10.17188/1727792
title: Materials Data on MgZn5N4 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: 10.17188/1727793
title: Materials Data on LiMnP2(HO4)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: 10.17188/1727796
title: Materials Data on PrB4ClO8 by Materials Project

description: PrB4O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eight O and two equivalent Cl atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.81 Å. There are one shorter (2.87 Å) and one longer (2.90 Å) Pr–Cl bond lengths. There are four 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 (1.40 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. In the fourth 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. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pr and one B atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. Cl is bonded in a bent 120 degrees geometry to two equivalent Pr atoms.
DOI: 10.17188/1727797
title: Materials Data on RbEr(WO4)2 by Materials Project

description: RbEr(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.10 Å. Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.31 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of W–O bond distances ranging from 1.84–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Er3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Er3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Er3+, and one W6+ atom.
DOI: 10.17188/1727798
title: Materials Data on Sr2CuAg2(SO)2 by Materials Project

description: Sr2Ag2Cu(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.16 Å. All Sr–O bond lengths are 2.62 Å. Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.70 Å. Cu2+ is bonded in a square co-planar geometry to two equivalent S2- and four equivalent O2- atoms. Both Cu–S bond lengths are 3.07 Å. All Cu–O bond lengths are 2.01 Å. S2- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Ag1+, and one Cu2+ atom. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1727799
title: Materials Data on Dy2O3 by Materials Project

description: Dy2O3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.23 Å) and two longer (2.48 Å) Dy–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra.
DOI: 10.17188/1727800
title: Materials Data on MgFe3O4 by Materials Project

description: MgFe3O4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Mg–O bond lengths are 2.13 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.17 Å) and three longer (2.19 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of corner and edge-sharing OFe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMg3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1727801
title: Materials Data on Li2Cr(H2O3)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: 10.17188/1727802
title: Materials Data on Al2O3 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: 10.17188/1727804
title: Materials Data on Ba3YN3 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: 10.17188/1727805
title: Materials Data on SmBi by Materials Project

description: SmBi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms. All Sm–Bi bond lengths are 3.43 Å. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1727806
title: Materials Data on Tc3C by Materials Project

description: Tc3C is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc+1.33- is bonded in a 4-coordinate geometry to four equivalent C4+ atoms. There are two shorter (2.52 Å) and two longer (2.67 Å) Tc–C bond lengths. C4+ is bonded to twelve equivalent Tc+1.33- atoms to form a mixture of corner and face-sharing CTc12 cuboctahedra.
DOI: 10.17188/1727807
title: Materials Data on Os3O by Materials Project

description: Os3O is Chromium trichloride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Os3O ribbons oriented in the (0, 0, 1) direction. Os+0.67+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Os–O bond lengths are 2.31 Å. O2- is bonded in a 6-coordinate geometry to six equivalent Os+0.67+ atoms.
DOI: 10.17188/1727808
title: Materials Data on LaSe by Materials Project

description: LaSe crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaSe sheet oriented in the (0, 0, 1) direction. La2+ is bonded to five equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing LaSe5 square pyramids. There are four shorter (3.02 Å) and one longer (3.05 Å) La–Se bond lengths. Se2- is bonded to five equivalent La2+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 square pyramids.
DOI: 10.17188/1727809
title: Materials Data on Nd2Br2O by Materials Project

description: Nd2OBr2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Nd2OBr2 cluster. Nd2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Nd–O bond length is 2.15 Å. The Nd–Br bond length is 2.72 Å. O2- is bonded in a linear geometry to two equivalent Nd2+ atoms. Br1- is bonded in a single-bond geometry to one Nd2+ atom.