cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751373
title: Materials Data on Ca3SiO4F by Materials Project

description: Ca3SiO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.54 Å. There are one shorter (2.38 Å) and one longer (2.65 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to four O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.43 Å. There are one shorter (2.48 Å) and one longer (2.57 Å) Ca–F bond lengths. Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form OCa3Si tetrahedra that share corners with six equivalent FCa6 octahedra. The corner-sharing octahedra tilt angles range from 9–60°. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. F is bonded to six Ca atoms to form FCa6 octahedra that share corners with six equivalent OCa3Si tetrahedra and faces with two equivalent FCa6 octahedra.
DOI: 10.17188/1751374
title: Materials Data on ErAlGeO5 by Materials Project

description: ErAlGeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.50 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent AlO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ge–O bond distances ranging from 1.77–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Ge4+ atoms to form distorted edge-sharing OEr2Ge2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom.
DOI: 10.17188/1751375
title: Materials Data on CuI2 by Materials Project

description: CuI2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one copper iodide molecule. Cu2+ is bonded in a linear geometry to two equivalent I1- atoms. Both Cu–I bond lengths are 2.39 Å. I1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1751376
title: Materials Data on Li2SiNiO4 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: 10.17188/1751377
title: Materials Data on NiH12SO10 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: 10.17188/1751378
title: Materials Data on VO2 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: 10.17188/1751379
title: Materials Data on Dy(InPt)4 by Materials Project

description: DyPt4In4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are six shorter (3.01 Å) and two longer (3.14 Å) Dy–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted body-centered cubic geometry to one Dy3+ and seven In+1.25+ atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.88 Å. In the second Pt2- site, Pt2- is bonded in a 8-coordinate geometry to three equivalent Dy3+ and four In+1.25+ atoms. There are three shorter (2.78 Å) and one longer (2.82 Å) Pt–In bond lengths. There are two inequivalent In+1.25+ sites. In the first In+1.25+ site, In+1.25+ is bonded in a distorted pentagonal planar geometry to five Pt2- atoms. In the second In+1.25+ site, In+1.25+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms.
DOI: 10.17188/1751380
title: Materials Data on Ca7PbN6 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: 10.17188/1751381
title: Materials Data on Cr3Pb3N5 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: 10.17188/1751382
title: Materials Data on CuCl2 by Materials Project

description: CuCl2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuCl2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.25 Å. Cl1- is bonded in a linear geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1751383
title: Materials Data on Sc2CuNi by Materials Project

description: Sc2NiCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Sc–Ni bond lengths are 2.77 Å. All Sc–Cu bond lengths are 2.77 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1751384
title: Materials Data on Na3Eu by Materials Project

description: Na3Eu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Eu atoms. All Na–Na bond lengths are 3.74 Å. All Na–Eu bond lengths are 3.74 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight equivalent Na and six equivalent Eu atoms. All Na–Eu bond lengths are 4.32 Å. Eu is bonded in a body-centered cubic geometry to fourteen Na atoms.
DOI: 10.17188/1751385
title: Materials Data on Zn3Fe2(Si2O7)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: 10.17188/1751386
title: Materials Data on BaGdCo2O5 by Materials Project

description: GdBaCo2O5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.14 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.46 Å) Gd–O bond lengths. Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five equivalent CoO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co+2.50+ atoms.
DOI: 10.17188/1751387
title: Materials Data on Li5GeP3 by Materials Project

description: Li5GeP3 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent GeP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one GeP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.52–2.57 Å. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent GeP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one GeP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.49–2.70 Å. In the third Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent GeP4 tetrahedra, corners with fourteen LiP4 tetrahedra, edges with two equivalent GeP4 tetrahedra, and edges with four LiP4 tetrahedra. All Li–P bond lengths are 2.53 Å. Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with two equivalent GeP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.61 Å) Ge–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the second P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1751388
title: Materials Data on Li3(CoO2)5 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: 10.17188/1751389
title: Materials Data on Li3Mn5O8 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: 10.17188/1751390
title: Materials Data on Er3Ga8Rh3 by Materials Project

description: Er3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.20 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Er–Rh bond lengths. There are four shorter (3.04 Å) and four longer (3.15 Å) Er–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 Er and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Er and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.59 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Er, three Rh, and three equivalent Ga atoms. There are two shorter (2.65 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.53 Å.
DOI: 10.17188/1751391
title: Materials Data on Ca3MgNi14 by Materials Project

description: Ca3MgNi14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.88–3.26 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to one Mg and eighteen Ni atoms. The Ca–Mg bond length is 3.44 Å. There are a spread of Ca–Ni bond distances ranging from 2.88–3.24 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Ni atoms. All Ca–Mg bond lengths are 3.14 Å. There are a spread of Ca–Ni bond distances ranging from 2.87–2.99 Å. Mg is bonded in a 12-coordinate geometry to four Ca and twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.84–3.04 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.46 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to four Ca, one Mg, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiCa4MgNi7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.51 Å. In the sixth Ni site, Ni is bonded to three Ca, two equivalent Mg, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiCa3Mg2Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.50 Å. In the seventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiCa4Ni8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to three equivalent Ca, three equivalent Mg, and six Ni atoms to form NiCa3Mg3Ni6 cuboctahedra that share corners with twelve NiCa4MgNi7 cuboctahedra, edges with six equivalent NiCa3Mg3Ni6 cuboctahedra, and faces with eighteen NiCa4MgNi7 cuboctahedra.
DOI: 10.17188/1751392
title: Materials Data on SrMg6Fe by Materials Project

description: SrMg6Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Fe atoms to form a mixture of distorted face and corner-sharing SrMg10Fe2 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.22–3.68 Å. Both Sr–Fe bond lengths are 3.29 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Sr, four Mg, and one Fe atom. There are two shorter (3.01 Å) and two longer (3.18 Å) Mg–Mg bond lengths. The Mg–Fe bond length is 2.82 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent Fe atoms. There are two shorter (3.20 Å) and four longer (3.25 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.24 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.33 Å. Both Mg–Fe bond lengths are 3.02 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. Fe is bonded in a 10-coordinate geometry to two equivalent Sr and eight Mg atoms.
DOI: 10.17188/1751393
title: Materials Data on RbNaB4H4O13 by Materials Project

description: RbNaB4H4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.24 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.56 Å. There are four inequivalent B sites. In the first 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 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 corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth 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 1.44–1.51 Å. There are four 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 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two B and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Rb, one B, and one H atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the eighth O site, O is bonded in a water-like geometry to one Rb, one B, and one H atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Na, one B, and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Rb and one Na atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom. In the twelfth O site, O is bonded in a single-bond geometry to one Na atom. In the thirteenth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.
DOI: 10.17188/1751394
title: Materials Data on Na3FePCO7 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: 10.17188/1751395
title: Materials Data on TiP4W3 by Materials Project

description: TiW3P4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ti4+ is bonded to six P3- atoms to form distorted TiP6 pentagonal pyramids that share corners with twelve WP6 pentagonal pyramids, edges with two equivalent TiP6 pentagonal pyramids, edges with four equivalent WP6 pentagonal pyramids, and faces with two equivalent WP6 pentagonal pyramids. There are a spread of Ti–P bond distances ranging from 2.44–2.60 Å. There are three inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded to six P3- atoms to form distorted WP6 pentagonal pyramids that share corners with four equivalent TiP6 pentagonal pyramids, corners with eight equivalent WP6 pentagonal pyramids, edges with six WP6 pentagonal pyramids, and faces with two equivalent TiP6 pentagonal pyramids. There are a spread of W–P bond distances ranging from 2.46–2.60 Å. In the second W+2.67+ site, W+2.67+ is bonded to six P3- atoms to form distorted WP6 pentagonal pyramids that share corners with twelve WP6 pentagonal pyramids, edges with two equivalent WP6 pentagonal pyramids, edges with four equivalent TiP6 pentagonal pyramids, and faces with two equivalent WP6 pentagonal pyramids. There are a spread of W–P bond distances ranging from 2.44–2.59 Å. In the third W+2.67+ site, W+2.67+ is bonded to six P3- atoms to form distorted WP6 pentagonal pyramids that share corners with four equivalent WP6 pentagonal pyramids, corners with eight equivalent TiP6 pentagonal pyramids, edges with six WP6 pentagonal pyramids, and faces with two equivalent WP6 pentagonal pyramids. There are a spread of W–P bond distances ranging from 2.45–2.57 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to one Ti4+ and five W+2.67+ atoms. In the second P3- site, P3- is bonded in a 1-coordinate geometry to one Ti4+ and five W+2.67+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ti4+ and four W+2.67+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ti4+ and four W+2.67+ atoms.
DOI: 10.17188/1751396
title: Materials Data on Nd(SeO4)3 by Materials Project

description: Nd(SeO4)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.48 Å) and six longer (2.51 Å) Nd–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. The O–Se bond length is 1.67 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. The O–Se bond length is 1.68 Å. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a single-bond geometry to one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. The O–Se bond length is 1.66 Å.