cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695979
title: Materials Data on CrP4O11 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: 10.17188/1695980
title: Materials Data on GdNi4Au by Materials Project

description: GdNi4Au is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent Au atoms. All Gd–Ni bond lengths are 2.91 Å. All Gd–Au bond lengths are 3.04 Å. Ni is bonded to three equivalent Gd, six equivalent Ni, and three equivalent Au atoms to form a mixture of corner, edge, and face-sharing NiGd3Ni6Au3 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. All Ni–Au bond lengths are 2.91 Å. Au is bonded in a 4-coordinate geometry to four equivalent Gd and twelve equivalent Ni atoms.
DOI: 10.17188/1695981
title: Materials Data on Li4Mn2Co3O10 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: 10.17188/1695982
title: Materials Data on HgCI3N by Materials Project

description: HgI2CNI crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyanogen iodide molecules and four mercury diiodide molecules.
DOI: 10.17188/1695983
title: Materials Data on K4Ba2SnP4 by Materials Project

description: K4Ba2SnP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of K–P bond distances ranging from 3.37–3.66 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.24–3.50 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.25–3.42 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.29–3.52 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five P3- atoms to form distorted BaP5 square pyramids that share corners with two equivalent BaP5 square pyramids, a cornercorner with one SnP4 tetrahedra, and edges with two equivalent SnP4 tetrahedra. There are a spread of Ba–P bond distances ranging from 3.29–3.54 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.81 Å. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share a cornercorner with one BaP5 square pyramid and edges with two equivalent BaP5 square pyramids. There are a spread of Sn–P bond distances ranging from 2.56–2.61 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to five K1+, two equivalent Ba2+, and one Sn4+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom.
DOI: 10.17188/1695985
title: Materials Data on ZrInRu2 by Materials Project

description: ZrRu2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrRu2In ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ru atoms. Both Zr–Ru bond lengths are 2.25 Å. Ru is bonded in a linear geometry to one Zr and one In atom. The Ru–In bond length is 2.69 Å. In is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1695987
title: Materials Data on YB4Ru by Materials Project

description: YRuB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Y–B bond distances ranging from 2.64–2.78 Å. Ru3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.26–2.41 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Ru3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Ru3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Y3+, four equivalent Ru3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.76 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Ru3+, and three B+1.50- atoms.
DOI: 10.17188/1695988
title: Materials Data on Cs3FeBr5 by Materials Project

description: Cs3FeBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten Br1- atoms. There are two shorter (3.64 Å) and eight longer (4.17 Å) Cs–Br bond lengths. Fe2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Fe–Br bond lengths are 2.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.
DOI: 10.17188/1695989
title: Materials Data on Ac2TlCd by Materials Project

description: Ac2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Ac–Cd bond lengths are 3.57 Å. All Ac–Tl bond lengths are 3.57 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1695991
title: Materials Data on Sr3Nd by Materials Project

description: Sr3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Nd atoms to form distorted SrSr8Nd4 cuboctahedra that share corners with four equivalent NdSr12 cuboctahedra, corners with fourteen equivalent SrSr8Nd4 cuboctahedra, edges with six equivalent NdSr12 cuboctahedra, edges with twelve equivalent SrSr8Nd4 cuboctahedra, faces with four equivalent NdSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Nd4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.97–4.22 Å. There are two shorter (4.01 Å) and two longer (4.10 Å) Sr–Nd bond lengths. Nd is bonded to twelve equivalent Sr atoms to form NdSr12 cuboctahedra that share corners with six equivalent NdSr12 cuboctahedra, corners with twelve equivalent SrSr8Nd4 cuboctahedra, edges with eighteen equivalent SrSr8Nd4 cuboctahedra, faces with eight equivalent NdSr12 cuboctahedra, and faces with twelve equivalent SrSr8Nd4 cuboctahedra.
DOI: 10.17188/1695992
title: Materials Data on AlNF4 by Materials Project

description: (AlF4)2N2 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of four ammonia molecules and two AlF4 sheets oriented in the (0, 0, 1) direction. In each AlF4 sheet, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Al–F bond lengths are 1.81 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1695993
title: Materials Data on PrAlCu by Materials Project

description: PrCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.96 Å) and four longer (3.03 Å) Pr–Cu bond lengths. There are two shorter (3.33 Å) and four longer (3.34 Å) Pr–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Pr and six equivalent Al atoms. All Cu–Al bond lengths are 2.68 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Al atoms. All Cu–Al bond lengths are 2.84 Å. Al is bonded in a 12-coordinate geometry to six equivalent Pr, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.81 Å.
DOI: 10.17188/1695994
title: Materials Data on UCd3 by Materials Project

description: UCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.15 Å) and six longer (3.64 Å) U–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Cd atoms. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent U and eight equivalent Cd atoms.
DOI: 10.17188/1695995
title: Materials Data on LaAl4Cu2Si by Materials Project

description: LaCu2Al4Si crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Cu, ten Al, and two equivalent Si atoms. All La–Cu bond lengths are 3.26 Å. There are a spread of La–Al bond distances ranging from 3.19–3.45 Å. Both La–Si bond lengths are 3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to six Al and two equivalent Si atoms. There are a spread of Cu–Al bond distances ranging from 2.49–2.53 Å. Both Cu–Si bond lengths are 2.51 Å. In the second Cu site, Cu is bonded in a 3-coordinate geometry to four equivalent La, three Al, and two equivalent Si atoms. There are one shorter (2.40 Å) and two longer (2.47 Å) Cu–Al bond lengths. Both Cu–Si bond lengths are 2.47 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Cu, and four equivalent Al atoms. All Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Cu, six Al, and one Si atom. Both Al–Al bond lengths are 2.68 Å. The Al–Si bond length is 2.68 Å. In the third Al site, Al is bonded to two equivalent La, four Cu, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing AlLa2Cu4Si4 tetrahedra. All Al–Si bond lengths are 2.99 Å. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four equivalent La, one Cu, and two equivalent Al atoms. Si is bonded in a 11-coordinate geometry to two equivalent La, four Cu, and five Al atoms.
DOI: 10.17188/1695996
title: Materials Data on Gd(BC)2 by Materials Project

description: GdB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Gd–B bond lengths are 2.78 Å. All Gd–C bond lengths are 2.75 Å. B is bonded in a 2-coordinate geometry to four equivalent Gd and two equivalent C atoms. Both B–C bond lengths are 1.61 Å. C is bonded in a 2-coordinate geometry to four equivalent Gd, two equivalent B, and one C atom. The C–C bond length is 1.42 Å.
DOI: 10.17188/1695997
title: Materials Data on Cu3Bi2(PO7)2 by Materials Project

description: Cu3Bi2(PO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.82–2.19 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.89–2.11 Å. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.56 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.67+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+2.67+ and two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+2.67+, one Bi5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu+2.67+ atoms.
DOI: 10.17188/1695999
title: Materials Data on Ti2Ni3Te3O16 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: 10.17188/1696000
title: Materials Data on Ca2VP3H4O13 by Materials Project

description: Ca2VP3H4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.98 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.06 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. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.53 Å) and two longer (1.57 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. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are two 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 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V3+, and one P5+ atom.
DOI: 10.17188/1696002
title: Materials Data on Lu4Ga12Pd by Materials Project

description: Lu4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with twelve equivalent LuGa12 cuboctahedra, edges with twelve equivalent GaLu4Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, faces with six equivalent GaLu4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.05 Å) Lu–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaLu4Ga8 cuboctahedra and faces with eight equivalent LuGa12 cuboctahedra. All Pd–Ga bond lengths are 2.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with six equivalent GaLu4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.77 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Lu, one Pd, and four equivalent Ga atoms.
DOI: 10.17188/1696004
title: Materials Data on CoO2 by Materials Project

description: Lix0CoO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Lix0CoO2 sheets oriented in the (0, 0, 1) direction. Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms.
DOI: 10.17188/1696005
title: Materials Data on RbLu(WO4)2 by Materials Project

description: RbLu(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.05 Å. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.21 Å) and four longer (2.26 Å) Lu–O bond lengths. 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 42°. There are a spread of W–O bond distances ranging from 1.84–2.11 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 Lu3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Lu3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Lu3+, and one W6+ atom.
DOI: 10.17188/1696006
title: Materials Data on As by Materials Project

description: As crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one As ribbon oriented in the (0, 0, 1) direction. As is bonded in a linear geometry to two equivalent As atoms. Both As–As bond lengths are 2.31 Å.
DOI: 10.17188/1696007
title: Materials Data on Li2LaAl 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: 10.17188/1696008
title: Materials Data on InHg2Bi by Materials Project

description: Hg2InBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hg2InBi ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to one In and one Bi atom. The Hg–In bond length is 2.93 Å. The Hg–Bi bond length is 2.88 Å. In is bonded in a linear geometry to two equivalent Hg atoms. Bi is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1696009
title: Materials Data on Ge19(SbI)4 by Materials Project

description: Ge19Sb4(I)4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of eight hydriodic acid molecules and one Ge19Sb4 framework. In the Ge19Sb4 framework, there are three inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Ge and one Sb atom to form distorted GeGe3Sb tetrahedra that share corners with three equivalent SbGe4 tetrahedra and corners with nine GeGe4 tetrahedra. All Ge–Ge bond lengths are 2.50 Å. The Ge–Sb bond length is 2.67 Å. In the second Ge site, Ge is bonded to three Ge and one Sb atom to form GeGe3Sb tetrahedra that share corners with two equivalent SbGe4 tetrahedra and corners with ten GeGe3Sb tetrahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Ge–Ge bond lengths. The Ge–Sb bond length is 2.71 Å. In the third Ge site, Ge is bonded to four equivalent Ge atoms to form GeGe4 tetrahedra that share corners with four equivalent SbGe4 tetrahedra and corners with eight GeGe3Sb tetrahedra. Sb is bonded to four Ge atoms to form SbGe4 tetrahedra that share corners with twelve GeGe3Sb tetrahedra.
DOI: 10.17188/1696010
title: Materials Data on Sr2NdNbO6 by Materials Project

description: Sr2NdNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NdO6 octahedra, and faces with four equivalent NbO6 octahedra. All Sr–O bond lengths are 3.05 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.30 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Nd3+, and one Nb5+ atom.