cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679501
title: Materials Data on Sr2CoGe2O7 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: 10.17188/1679502
title: Materials Data on KVFeP2H5O11 by Materials Project

description: KVFeP2H3O10H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one KVFeP2H3O10 framework. In the KVFeP2H3O10 framework, K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.30 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 2.00–2.19 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V3+, one Fe3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1679503
title: Materials Data on Ce(SO5)2 by Materials Project

description: Ce(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.79 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one Ce and one S atom. In the third O site, O is bonded in a water-like geometry to one Ce and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the ninth O site, O is bonded in a water-like geometry to one Ce and one S atom. In the tenth O site, O is bonded in a linear geometry to one Ce and one S atom.
DOI: 10.17188/1679504
title: Materials Data on SrCuO2 by Materials Project

description: SrCuO2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one SrCuO2 sheet oriented in the (0, 1, 0) direction. Sr2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 2.26–2.38 Å. Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.77 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Sr2+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sr2+ and one Cu2+ atom.
DOI: 10.17188/1679506
title: Materials Data on Li32Mn13Cr3O48 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: 10.17188/1679507
title: Materials Data on Mg(BO4)4 by Materials Project

description: (MgB4O15)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one MgB4O15 framework. In the MgB4O15 framework, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. There are four inequivalent B sites. In the first 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 1.45–1.55 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a single-bond geometry to one Mg atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the seventh O site, O is bonded in a single-bond geometry to one B atom. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B and one O atom. The O–O bond length is 1.69 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a linear geometry to two equivalent O atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) O–O bond length. In the fifteenth O site, O is bonded in a single-bond geometry to one B and one O atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg, one B, and one O atom.
DOI: 10.17188/1679508
title: Materials Data on Li4Cr5FeO12 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: 10.17188/1679509
title: Materials Data on CsLi3I4 by Materials Project

description: CsLi3I4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–3.97 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.76–2.87 Å. In the second Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.75–2.80 Å. In the third Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Li–I bond lengths. In the fourth Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.77–2.81 Å. In the fifth Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.76–2.84 Å. In the sixth Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.77–2.82 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to four Cs1+ and two equivalent Li1+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four Cs1+ and two Li1+ atoms. In the third I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Li1+ atoms. In the fourth I1- site, I1- is bonded to four Li1+ atoms to form corner-sharing ILi4 tetrahedra. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Li1+ atoms. In the sixth I1- site, I1- is bonded to four Li1+ atoms to form corner-sharing ILi4 tetrahedra. In the seventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Li1+ atoms. In the eighth I1- site, I1- is bonded to four Li1+ atoms to form corner-sharing ILi4 tetrahedra.
DOI: 10.17188/1679510
title: Materials Data on Cd2GaCuTe4 by Materials Project

description: CuCd2GaTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with eight equivalent CdTe4 tetrahedra. All Cu–Te bond lengths are 2.63 Å. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent CdTe4 tetrahedra, and corners with four equivalent GaTe4 tetrahedra. All Cd–Te bond lengths are 2.85 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent CdTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. Te2- is bonded to one Cu1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing TeCd2GaCu tetrahedra.
DOI: 10.17188/1679511
title: Materials Data on YbWClO4 by Materials Project

description: YbWO4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded to five O2- and one Cl1- atom to form distorted YbClO5 trigonal bipyramids that share corners with five equivalent WO4 tetrahedra and an edgeedge with one YbClO5 trigonal bipyramid. There are a spread of Yb–O bond distances ranging from 2.25–2.43 Å. The Yb–Cl bond length is 3.21 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five equivalent YbClO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Yb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Yb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Yb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one W6+ atom. Cl1- is bonded in a 1-coordinate geometry to one Yb3+ and one Cl1- atom. The Cl–Cl bond length is 1.99 Å.
DOI: 10.17188/1679512
title: Materials Data on BiPb4 by Materials Project

description: Pb4Bi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded to three equivalent Pb and three equivalent Bi atoms to form distorted PbBi3Pb3 cuboctahedra that share corners with six equivalent BiBi6Pb6 cuboctahedra, corners with twelve PbBi3Pb3 cuboctahedra, edges with six equivalent BiBi6Pb6 cuboctahedra, and edges with eighteen PbBi3Pb3 cuboctahedra. All Pb–Pb bond lengths are 3.55 Å. All Pb–Bi bond lengths are 3.52 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form PbPb12 cuboctahedra that share corners with three equivalent BiBi6Pb6 cuboctahedra, corners with fifteen PbBi3Pb3 cuboctahedra, edges with three equivalent BiBi6Pb6 cuboctahedra, edges with twenty-one PbBi3Pb3 cuboctahedra, and faces with twelve equivalent PbPb12 cuboctahedra. There are three shorter (3.53 Å) and six longer (3.59 Å) Pb–Pb bond lengths. Bi is bonded to six equivalent Pb and six equivalent Bi atoms to form distorted BiBi6Pb6 cuboctahedra that share corners with six equivalent BiBi6Pb6 cuboctahedra, corners with eighteen PbBi3Pb3 cuboctahedra, edges with six equivalent BiBi6Pb6 cuboctahedra, edges with eighteen PbBi3Pb3 cuboctahedra, and faces with six equivalent BiBi6Pb6 cuboctahedra. All Bi–Bi bond lengths are 3.59 Å.
DOI: 10.17188/1679513
title: Materials Data on Dy2Co3Si5 by Materials Project

description: Dy2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Dy–Si bond distances ranging from 2.82–3.09 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.57 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.26–2.32 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Co2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Dy3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.48 Å) and two longer (2.77 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Dy3+, three Co2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1679514
title: Materials Data on Nb4Co2C by Materials Project

description: Nb4Co2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Nb–Co bond lengths are 2.51 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent C atoms. There are two shorter (2.82 Å) and two longer (3.03 Å) Nb–Co bond lengths. Both Nb–C bond lengths are 2.19 Å. Co is bonded in a 12-coordinate geometry to nine Nb and three equivalent Co atoms. All Co–Co bond lengths are 2.64 Å. C is bonded to six equivalent Nb atoms to form corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 39°.
DOI: 10.17188/1679515
title: Materials Data on GdLuCu2 by Materials Project

description: LuGdCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Lu–Cu bond lengths are 2.98 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Gd–Cu bond lengths are 2.98 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Gd atoms.
DOI: 10.17188/1679516
title: Materials Data on KLiSnO2 by Materials Project

description: KLiSnO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one KLiSnO2 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.89 Å) K–O bond lengths. Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.07 Å) and two longer (2.20 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three equivalent Li1+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Sn2+ atoms.
DOI: 10.17188/1679517
title: Materials Data on CdSnAs2 by Materials Project

description: CdSnAs2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent CdAs4 tetrahedra and corners with eight equivalent SnAs4 tetrahedra. All Cd–As bond lengths are 2.67 Å. Sn4+ is bonded to four equivalent As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent SnAs4 tetrahedra and corners with eight equivalent CdAs4 tetrahedra. All Sn–As bond lengths are 2.68 Å. As3- is bonded to two equivalent Cd2+ and two equivalent Sn4+ atoms to form corner-sharing AsCd2Sn2 tetrahedra.
DOI: 10.17188/1679518
title: Materials Data on Zn22Ni3 by Materials Project

description: Ni3Zn22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to eleven Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.50–2.64 Å. In the second Ni site, Ni is bonded in a cuboctahedral geometry to twelve Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.53–2.63 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.03 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Ni and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.72 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.76 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Ni and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.88 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Ni and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–3.00 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Ni and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.76 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to one Ni and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.97 Å. In the eighth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ni and five Zn atoms.
DOI: 10.17188/1679519
title: Materials Data on Zr5AlNi4 by Materials Project

description: Zr5Ni4Al crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and two equivalent Al atoms. There are four shorter (2.69 Å) and two longer (2.70 Å) Zr–Ni bond lengths. Both Zr–Al bond lengths are 3.13 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and two equivalent Al atoms. There are two shorter (2.65 Å) and four longer (2.76 Å) Zr–Ni bond lengths. Both Zr–Al bond lengths are 3.18 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Al atoms. All Zr–Ni bond lengths are 2.87 Å. Both Zr–Al bond lengths are 3.31 Å. Ni is bonded in a 9-coordinate geometry to seven Zr, one Ni, and one Al atom. The Ni–Ni bond length is 2.55 Å. The Ni–Al bond length is 2.87 Å. Al is bonded in a 4-coordinate geometry to ten Zr and four equivalent Ni atoms.
DOI: 10.17188/1679520
title: Materials Data on Nd(BrO2)3 by Materials Project

description: Nd(O2Br)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Nd(O2Br)3 sheet oriented in the (0, 1, 0) direction. Nd3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Br3+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Br3+ atom. The O–Br bond length is 1.77 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Br3+ atom. The O–Br bond length is 1.74 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a distorted water-like geometry to two O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two equivalent O2- atoms.