cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750645
title: Materials Data on V3(WO6)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: 10.17188/1750646
title: Materials Data on Tb3Sc2S7 by Materials Project

description: Tb3Sc2S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with two equivalent TbS6 octahedra, corners with six equivalent ScS6 octahedra, an edgeedge with one ScS6 octahedra, edges with three equivalent TbS6 octahedra, edges with two equivalent TbS7 pentagonal bipyramids, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–72°. There are a spread of Tb–S bond distances ranging from 2.74–3.04 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with two equivalent ScS6 octahedra, corners with four equivalent TbS7 pentagonal bipyramids, edges with two equivalent TbS6 octahedra, and edges with six equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.69 Å) and four longer (2.72 Å) Tb–S bond lengths. Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one TbS6 octahedra, corners with two equivalent ScS6 octahedra, corners with six equivalent TbS7 pentagonal bipyramids, edges with five equivalent ScS6 octahedra, and an edgeedge with one TbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Sc–S bond distances ranging from 2.55–2.68 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tb3+ and three equivalent Sc+2.50+ atoms to form distorted STb2Sc3 trigonal bipyramids that share corners with five equivalent STb3Sc tetrahedra, corners with four equivalent STb5 trigonal bipyramids, an edgeedge with one STb3Sc tetrahedra, and edges with five STb2Sc3 trigonal bipyramids. In the second S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 trigonal bipyramids that share corners with four equivalent STb3Sc tetrahedra, corners with six STb2Sc3 trigonal bipyramids, edges with three equivalent STb3Sc tetrahedra, and edges with six STb2Sc3 trigonal bipyramids. In the third S2- site, S2- is bonded to three Tb3+ and one Sc+2.50+ atom to form distorted STb3Sc tetrahedra that share corners with three equivalent STb3Sc tetrahedra, corners with nine STb2Sc3 trigonal bipyramids, and edges with four STb2Sc3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Sc+2.50+ atoms.
DOI: 10.17188/1750647
title: Materials Data on Al2NiO4 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: 10.17188/1750648
title: Materials Data on Li10Mg12Fe(PO4)12 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: 10.17188/1750649
title: Materials Data on KMnP3HO10 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: 10.17188/1750650
title: Materials Data on Er2HfS5 by Materials Project

description: Er2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.80–2.95 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.51–2.68 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and two equivalent Hf4+ atoms to form distorted SEr2Hf2 tetrahedra that share corners with four equivalent SEr4Hf square pyramids, corners with six equivalent SEr2Hf2 tetrahedra, corners with four SEr4Hf trigonal bipyramids, an edgeedge with one SEr4Hf square pyramid, an edgeedge with one SEr2Hf2 tetrahedra, and edges with four SEr4Hf trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Er3+ and one Hf4+ atom to form distorted SEr4Hf trigonal bipyramids that share corners with five equivalent SEr4Hf square pyramids, corners with four equivalent SEr2Hf2 tetrahedra, corners with five SEr4Hf trigonal bipyramids, edges with two equivalent SEr4Hf square pyramids, edges with four equivalent SEr2Hf2 tetrahedra, and edges with four equivalent SEr4Hf trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Er3+ and one Hf4+ atom to form SEr4Hf square pyramids that share corners with eight equivalent SEr2Hf2 tetrahedra, corners with nine SEr4Hf trigonal bipyramids, edges with two equivalent SEr4Hf square pyramids, edges with two equivalent SEr2Hf2 tetrahedra, edges with three SEr4Hf trigonal bipyramids, and a faceface with one SEr4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Er3+ and one Hf4+ atom to form distorted SEr4Hf trigonal bipyramids that share corners with four equivalent SEr4Hf square pyramids, corners with four equivalent SEr2Hf2 tetrahedra, corners with five SEr4Hf trigonal bipyramids, an edgeedge with one SEr4Hf square pyramid, edges with four equivalent SEr2Hf2 tetrahedra, edges with four equivalent SEr4Hf trigonal bipyramids, and a faceface with one SEr4Hf square pyramid.
DOI: 10.17188/1750651
title: Materials Data on Mo3Cl7O4 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: 10.17188/1750652
title: Materials Data on K8Th(MoO4)6 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: 10.17188/1750653
title: Materials Data on AlFeN2 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: 10.17188/1750654
title: Materials Data on Dy2NiSb4 by Materials Project

description: Dy2NiSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Dy–Sb bond distances ranging from 3.21–3.42 Å. Ni2+ is bonded to four equivalent Sb2- atoms to form corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.48 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.06 Å. In the second Sb2- site, Sb2- is bonded in a 2-coordinate geometry to five equivalent Dy3+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1750655
title: Materials Data on TiCu3(PO4)4 by Materials Project

description: TiCu3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.88 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.02 Å) Cu–O bond length. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.87 Å) and three longer (1.88 Å) Cu–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ 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 bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cu+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom.
DOI: 10.17188/1750656
title: Materials Data on YV(WO4)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: 10.17188/1750657
title: Materials Data on LaMg by Materials Project

description: MgLa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven La atoms. Both Mg–Mg bond lengths are 3.23 Å. There are a spread of Mg–La bond distances ranging from 3.43–3.62 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and six La atoms. Both Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–La bond distances ranging from 3.52–3.68 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven La atoms. There are a spread of Mg–La bond distances ranging from 3.47–3.67 Å. There are three inequivalent La sites. In the first La site, La is bonded to six Mg and six La atoms to form distorted LaLa6Mg6 cuboctahedra that share corners with twelve LaLa6Mg6 cuboctahedra, edges with nine LaLa5Mg7 cuboctahedra, and faces with eight LaLa6Mg6 cuboctahedra. There are a spread of La–La bond distances ranging from 3.31–3.57 Å. In the second La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with six equivalent LaLa5Mg7 cuboctahedra, edges with ten LaLa6Mg6 cuboctahedra, and faces with nine LaLa6Mg6 cuboctahedra. There are one shorter (3.54 Å) and two longer (3.57 Å) La–La bond lengths. In the third La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with twelve LaLa6Mg6 cuboctahedra, edges with seven LaLa5Mg7 cuboctahedra, and faces with nine LaLa6Mg6 cuboctahedra. Both La–La bond lengths are 3.57 Å.
DOI: 10.17188/1750658
title: Materials Data on Li4Ti2Fe4(CoO6)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1750659
title: Materials Data on Sr2CdGa by Materials Project

description: Sr2CdGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2CdGa ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Cd and one Ga atom. The Sr–Cd bond length is 3.59 Å. The Sr–Ga bond length is 3.04 Å. Cd is bonded in a linear geometry to two equivalent Sr atoms. Ga is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1750660
title: Materials Data on La2CoSi3 by Materials Project

description: La2CoSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to three equivalent Co and nine Si atoms to form a mixture of edge and face-sharing LaCo3Si9 cuboctahedra. All La–Co bond lengths are 3.17 Å. There are three shorter (3.17 Å) and six longer (3.25 Å) La–Si bond lengths. Co is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Co–Si bond lengths are 2.35 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Si–Si bond lengths are 2.35 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Co atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms.
DOI: 10.17188/1750661
title: Materials Data on Cr4FeCoS8 by Materials Project

description: Cr4FeCoS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CoS4 tetrahedra, and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.40 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Fe–S bond lengths are 2.24 Å. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Co–S bond lengths are 2.20 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids.
DOI: 10.17188/1750662
title: Materials Data on GaAsRh4 by Materials Project

description: Rh4GaAs crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to four equivalent Ga and one As atom. There are two shorter (2.59 Å) and two longer (2.82 Å) Rh–Ga bond lengths. The Rh–As bond length is 2.52 Å. In the second Rh site, Rh is bonded in a 3-coordinate geometry to one Ga and two equivalent As atoms. The Rh–Ga bond length is 2.62 Å. Both Rh–As bond lengths are 2.53 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ga and two equivalent As atoms. Both Rh–Ga bond lengths are 2.62 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Rh–As bond lengths. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Ga and two equivalent As atoms. There are a spread of Rh–Ga bond distances ranging from 2.51–3.10 Å. Both Rh–As bond lengths are 2.48 Å. Ga is bonded in a 10-coordinate geometry to ten Rh atoms. As is bonded in a 7-coordinate geometry to seven Rh atoms.
DOI: 10.17188/1750663
title: Materials Data on Mo3Se(NO6)2 by Materials Project

description: (MoO3)3N2SeO3 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of four ammonia molecules; two SeO3 clusters; and two MoO3 sheets oriented in the (0, 0, 1) direction. In each SeO3 cluster, Se2- is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.63 Å. O2- is bonded in a single-bond geometry to one Se2- atom. In each MoO3 sheet, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.70–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms.
DOI: 10.17188/1750664
title: Materials Data on KS by Materials Project

description: SK1 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two SK1 ribbons oriented in the (0, 0, 1) direction. K1+ is bonded in a linear geometry to two equivalent S1- atoms. Both K–S bond lengths are 3.02 Å. S1- is bonded in a linear geometry to two equivalent K1+ atoms.
DOI: 10.17188/1750665
title: Materials Data on SrMoO3 by Materials Project

description: SrMoO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.58 Å) and four longer (2.89 Å) Sr–O bond lengths. Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are two shorter (2.01 Å) and four longer (2.09 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mo4+ atoms.
DOI: 10.17188/1750667
title: Materials Data on Sr2CaCu2(BiO4)2 by Materials Project

description: Bi2Sr2CaCu2O8 crystallizes in the orthorhombic Ccc2 space group. The structure is two-dimensional and consists of two Bi2Sr2CaCu2O8 sheets oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.94 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.51 Å) and six longer (2.52 Å) Ca–O bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.93 Å) and one longer (2.72 Å) Cu–O bond lengths. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Bi3+ atom.
DOI: 10.17188/1750668
title: Materials Data on CsP(HO2)2 by Materials Project

description: CsH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom.
DOI: 10.17188/1750669
title: Materials Data on Sc4Ir by Materials Project

description: Sc4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sc4Ir clusters. Sc is bonded in a single-bond geometry to one Ir atom. The Sc–Ir bond length is 2.46 Å. Ir is bonded in a tetrahedral geometry to four equivalent Sc atoms.
DOI: 10.17188/1750670
title: Materials Data on Li4FeCo5O12 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: 10.17188/1750671
title: Materials Data on LiNpRu2 by Materials Project

description: LiNpRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Li–Ru bond lengths are 2.74 Å. Np is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Np–Ru bond lengths are 2.74 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Np atoms.