cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727538
title: Materials Data on CoRe by Materials Project

description: CoRe is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Co atoms to form ReCo6Re6 cuboctahedra that share corners with eighteen equivalent ReCo6Re6 cuboctahedra, edges with six equivalent ReCo6Re6 cuboctahedra, edges with twelve equivalent CoCo6Re6 cuboctahedra, faces with eight equivalent ReCo6Re6 cuboctahedra, and faces with twelve equivalent CoCo6Re6 cuboctahedra. All Re–Re bond lengths are 2.68 Å. All Re–Co bond lengths are 2.59 Å. Co is bonded to six equivalent Re and six equivalent Co atoms to form CoCo6Re6 cuboctahedra that share corners with eighteen equivalent CoCo6Re6 cuboctahedra, edges with six equivalent CoCo6Re6 cuboctahedra, edges with twelve equivalent ReCo6Re6 cuboctahedra, faces with eight equivalent CoCo6Re6 cuboctahedra, and faces with twelve equivalent ReCo6Re6 cuboctahedra. All Co–Co bond lengths are 2.68 Å.
DOI: 10.17188/1727539
title: Materials Data on K2GaHgBr6 by Materials Project

description: K2HgGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All K–Br bond lengths are 3.91 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.90 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.63 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg1+, and one Ga3+ atom.
DOI: 10.17188/1727540
title: Materials Data on CsRb2PdF6 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: 10.17188/1727542
title: Materials Data on Mg29Pd4 by Materials Project

description: Mg29Pd4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Pd atom. Both Mg–Mg bond lengths are 3.21 Å. The Mg–Pd bond length is 2.80 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.90 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to one Pd atom. The Mg–Pd bond length is 2.94 Å. In the fifth Mg site, Mg is bonded in a tetrahedral geometry to four equivalent Mg atoms. All Mg–Mg bond lengths are 2.95 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to two Pd atoms. There are one shorter (2.74 Å) and one longer (2.97 Å) Mg–Pd bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to two Pd atoms. There are one shorter (2.80 Å) and one longer (2.99 Å) Mg–Pd bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. All Mg–Mg bond lengths are 2.96 Å. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Pd atom. The Mg–Pd bond length is 2.88 Å. In the tenth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.86 Å. In the eleventh Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.73 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Pd site, Pd is bonded to twelve Mg atoms to form corner-sharing PdMg12 cuboctahedra. In the third Pd site, Pd is bonded to twelve Mg atoms to form a mixture of face and corner-sharing PdMg12 cuboctahedra.
DOI: 10.17188/1727543
title: Materials Data on Li3MnPCO7 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: 10.17188/1727544
title: Materials Data on InSn2Cl5 by Materials Project

description: InSn2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In1+ is bonded in a 1-coordinate geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.12–3.36 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.78–2.97 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.79–3.07 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent In1+ and two equivalent Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one In1+ and two Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one In1+ and two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent In1+ and two equivalent Sn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sn2+ atoms.
DOI: 10.17188/1727545
title: Materials Data on TmAlNi4 by Materials Project

description: TmNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.17 Å) Tm–Ni bond lengths. All Tm–Al bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Tm, six equivalent Ni, and three equivalent Al atoms to form NiTm3Al3Ni6 cuboctahedra that share corners with nine equivalent AlTm3Ni9 cuboctahedra, corners with twelve equivalent NiTm4Al2Ni6 cuboctahedra, edges with six equivalent NiTm3Al3Ni6 cuboctahedra, faces with three equivalent AlTm3Ni9 cuboctahedra, and faces with twenty NiTm3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent Tm, six Ni, and two equivalent Al atoms to form distorted NiTm4Al2Ni6 cuboctahedra that share corners with four equivalent AlTm3Ni9 cuboctahedra, corners with twenty NiTm3Al3Ni6 cuboctahedra, edges with ten equivalent NiTm4Al2Ni6 cuboctahedra, faces with six equivalent AlTm3Ni9 cuboctahedra, and faces with sixteen NiTm3Al3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.42 Å. Al is bonded to three equivalent Tm and nine Ni atoms to form distorted AlTm3Ni9 cuboctahedra that share corners with twenty-one NiTm3Al3Ni6 cuboctahedra, edges with six equivalent AlTm3Ni9 cuboctahedra, faces with two equivalent AlTm3Ni9 cuboctahedra, and faces with twenty-one NiTm3Al3Ni6 cuboctahedra.
DOI: 10.17188/1727548
title: Materials Data on VIO4 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: 10.17188/1727549
title: Materials Data on Ba5Re3IO15 by Materials Project

description: Ba5Re3O15I crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine O2- and two equivalent I1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.37 Å. There are one shorter (3.59 Å) and one longer (3.73 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.85 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+, one Re7+, and one I1- atom. The O–I bond length is 3.55 Å. In the third O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. I1- is bonded in a 9-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.
DOI: 10.17188/1727550
title: Materials Data on Li4Fe(BO3)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: 10.17188/1727551
title: Materials Data on La3Nb by Materials Project

description: La3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Nb atoms to form distorted LaLa8Nb4 cuboctahedra that share corners with twelve equivalent LaLa8Nb4 cuboctahedra, edges with eight equivalent NbLa12 cuboctahedra, edges with sixteen LaLa8Nb4 cuboctahedra, faces with four equivalent NbLa12 cuboctahedra, and faces with fourteen LaLa8Nb4 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.49 Å) La–La bond lengths. All La–Nb bond lengths are 3.45 Å. In the second La site, La is bonded to eight equivalent La and four equivalent Nb atoms to form LaLa8Nb4 cuboctahedra that share corners with four equivalent LaLa8Nb4 cuboctahedra, corners with eight equivalent NbLa12 cuboctahedra, edges with twenty-four LaLa8Nb4 cuboctahedra, faces with six equivalent NbLa12 cuboctahedra, and faces with twelve LaLa8Nb4 cuboctahedra. All La–Nb bond lengths are 3.49 Å. Nb is bonded to twelve La atoms to form NbLa12 cuboctahedra that share corners with four equivalent NbLa12 cuboctahedra, corners with eight equivalent LaLa8Nb4 cuboctahedra, edges with eight equivalent NbLa12 cuboctahedra, edges with sixteen equivalent LaLa8Nb4 cuboctahedra, faces with four equivalent NbLa12 cuboctahedra, and faces with fourteen LaLa8Nb4 cuboctahedra.
DOI: 10.17188/1727552
title: Materials Data on Na2Pt(ClO)6 by Materials Project

description: Na2Pt(OCl)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to three O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.65–2.82 Å. There are a spread of Na–Cl bond distances ranging from 2.71–2.95 Å. Pt is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.35 Å) and two longer (2.36 Å) Pt–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 150 degrees geometry to one Na and one Pt atom. In the second Cl site, Cl is bonded in an L-shaped geometry to one Na and one Pt atom. In the third Cl site, Cl is bonded in a water-like geometry to one Na and one Pt atom.
DOI: 10.17188/1727553
title: Materials Data on Ba3SmIr2O9 by Materials Project

description: Ba3SmIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent SmO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (3.00 Å) and six longer (3.03 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent SmO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.92–3.20 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.27 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SmO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.97 Å) and three longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sm3+, and one Ir+4.50+ atom.
DOI: 10.17188/1727554
title: Materials Data on Ca2PdRh by Materials Project

description: Ca2RhPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2RhPd ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Rh and one Pd atom. The Ca–Rh bond length is 2.46 Å. The Ca–Pd bond length is 2.61 Å. Rh is bonded in a linear geometry to two equivalent Ca atoms. Pd is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1727555
title: Materials Data on S(N3O5)2 by Materials Project

description: (N2)2(NO3)2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, eight nitric acid molecules, and four sulfuric acid molecules.
DOI: 10.17188/1727556
title: Materials Data on Nd2AgRu by Materials Project

description: Nd2RuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ag atoms. All Nd–Ru bond lengths are 3.14 Å. All Nd–Ag bond lengths are 3.14 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1727557
title: Materials Data on LuH9C5(NO4)2 by Materials Project

description: LuH4(CO2)4CN2H5 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of four iminomethanaminium molecules and one LuH4(CO2)4 framework. In the LuH4(CO2)4 framework, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.42 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.26 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one C2+ atom.
DOI: 10.17188/1727558
title: Materials Data on YB4W by Materials Project

description: YWB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Y–B bond distances ranging from 2.68–2.83 Å. W3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of W–B bond distances ranging from 2.37–2.41 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 W3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.81–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent W3+, and three B+1.50- atoms. There is one shorter (1.78 Å) and one longer (1.79 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 W3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.79 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 W3+, and three B+1.50- atoms.
DOI: 10.17188/1727559
title: Materials Data on Li3RuF6 by Materials Project

description: Li3RuF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent RuF6 octahedra. All Li–F bond lengths are 2.79 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent RuF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.95 Å. Ru3+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–F bond lengths are 2.00 Å. F1- is bonded in a linear geometry to five Li1+ and one Ru3+ atom.
DOI: 10.17188/1727560
title: Materials Data on Na2PdF6 by Materials Project

description: Na2PdF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent PdF6 octahedra, corners with six equivalent NaF6 octahedra, and edges with two equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are two shorter (2.25 Å) and four longer (2.35 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent PdF6 octahedra, corners with six equivalent NaF6 octahedra, and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Na–F bond distances ranging from 2.33–2.45 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Pd–F bond lengths are 1.95 Å. In the second Pd4+ site, Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Pd–F bond lengths are 1.95 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Pd4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Pd4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Pd4+ atom.
DOI: 10.17188/1727561
title: Materials Data on SrO10 by Materials Project

description: SrO10 crystallizes in the tetragonal P4/ncc space group. The structure is two-dimensional and consists of four water molecules and two SrO9 sheets oriented in the (0, 0, 1) direction. In each SrO9 sheet, Sr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are four shorter (2.67 Å) and four longer (2.68 Å) Sr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two O atoms. There is one shorter (1.28 Å) and one longer (2.04 Å) O–O bond length. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. In the third O site, O is bonded in a distorted square co-planar geometry to four equivalent O atoms.
DOI: 10.17188/1727563
title: Materials Data on Nd8AlSi3(NO5)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