cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730796
title: Materials Data on HoAlNi4 by Materials Project

description: HoNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.78–3.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.86 Å. Both Ni–Al bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Ho, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing NiHo4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.43 Å. Al is bonded in a 12-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1730797
title: Materials Data on Y5(SiSb)2 by Materials Project

description: Y5Si2Sb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Si and three equivalent Sb atoms to form distorted YSi3Sb3 pentagonal pyramids that share corners with three equivalent YSi4Sb2 octahedra, corners with ten equivalent YSi3Sb3 pentagonal pyramids, edges with seven equivalent YSi3Sb3 pentagonal pyramids, faces with two equivalent YSi4Sb2 octahedra, and faces with two equivalent YSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Y–Si bond distances ranging from 2.95–3.05 Å. There are a spread of Y–Sb bond distances ranging from 3.15–3.19 Å. In the second Y site, Y is bonded to four equivalent Si and two equivalent Sb atoms to form YSi4Sb2 octahedra that share corners with four equivalent YSi4Sb2 octahedra, corners with twelve equivalent YSi3Sb3 pentagonal pyramids, and faces with eight equivalent YSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (3.06 Å) and two longer (3.08 Å) Y–Si bond lengths. Both Y–Sb bond lengths are 3.12 Å. Si is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing SbY7 pentagonal bipyramids.
DOI: 10.17188/1730798
title: Materials Data on Be3Fe2(SiO4)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: 10.17188/1730799
title: Materials Data on Xe by Materials Project

description: Xe crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight xenon molecules. Xe is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1730800
title: Materials Data on CoN7ClO5 by Materials Project

description: CoN3ClN2NO2NO3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitric acid molecules, four nitrogen molecules, four nitrous acid molecules, and four CoN3Cl clusters. In each CoN3Cl cluster, Co2+ is bonded in a trigonal non-coplanar geometry to three N+1.29+ atoms. There is two shorter (1.63 Å) and one longer (1.69 Å) Co–N bond length. There are two inequivalent N+1.29+ sites. In the first N+1.29+ site, N+1.29+ is bonded in a single-bond geometry to one Co2+ atom. In the second N+1.29+ site, N+1.29+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. Cl1- is bonded in a single-bond geometry to one N+1.29+ atom.
DOI: 10.17188/1730802
title: Materials Data on AlNi3Sb by Materials Project

description: Ni3AlSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, three equivalent Al, and three equivalent Sb atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.69 Å. All Ni–Al bond lengths are 2.67 Å. All Ni–Sb bond lengths are 2.69 Å. In the second Ni site, Ni is bonded to six equivalent Ni, two equivalent Al, and three equivalent Sb atoms to form a mixture of distorted corner and face-sharing NiAl2Ni6Sb3 trigonal bipyramids. Both Ni–Al bond lengths are 2.47 Å. All Ni–Sb bond lengths are 2.38 Å. Al is bonded in a 8-coordinate geometry to eight Ni atoms. Sb is bonded in a 9-coordinate geometry to nine Ni atoms.
DOI: 10.17188/1730803
title: Materials Data on Cs2ErAgCl6 by Materials Project

description: Cs2ErAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent ErCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Cs–Cl bond lengths are 3.83 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.62 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.79 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Er3+, and one Ag1+ atom.
DOI: 10.17188/1730804
title: Materials Data on SbH3 by Materials Project

description: SbH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sb3- is bonded to twelve H1+ atoms to form a mixture of distorted face, edge, and corner-sharing SbH12 cuboctahedra. There are eight shorter (2.30 Å) and four longer (2.40 Å) Sb–H bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded to four equivalent Sb3- atoms to form a mixture of distorted edge and corner-sharing HSb4 tetrahedra. In the second H1+ site, H1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms.
DOI: 10.17188/1730805
title: Materials Data on CuPd3 by Materials Project

description: Pd3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Cu atoms to form PdCu4Pd8 cuboctahedra that share corners with twelve equivalent PdCu4Pd8 cuboctahedra, edges with eight equivalent CuPd12 cuboctahedra, edges with sixteen PdCu4Pd8 cuboctahedra, faces with four equivalent CuPd12 cuboctahedra, and faces with fourteen PdCu4Pd8 cuboctahedra. There are four shorter (2.72 Å) and four longer (2.75 Å) Pd–Pd bond lengths. All Pd–Cu bond lengths are 2.75 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Cu atoms to form distorted PdCu4Pd8 cuboctahedra that share corners with four equivalent PdCu4Pd8 cuboctahedra, corners with eight equivalent CuPd12 cuboctahedra, edges with twenty-four PdCu4Pd8 cuboctahedra, faces with six equivalent CuPd12 cuboctahedra, and faces with twelve PdCu4Pd8 cuboctahedra. All Pd–Cu bond lengths are 2.72 Å. Cu is bonded to twelve Pd atoms to form CuPd12 cuboctahedra that share corners with four equivalent CuPd12 cuboctahedra, corners with eight equivalent PdCu4Pd8 cuboctahedra, edges with eight equivalent CuPd12 cuboctahedra, edges with sixteen equivalent PdCu4Pd8 cuboctahedra, faces with four equivalent CuPd12 cuboctahedra, and faces with fourteen PdCu4Pd8 cuboctahedra.
DOI: 10.17188/1730807
title: Materials Data on Pr3Zn by Materials Project

description: Pr3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Zn atoms to form distorted PrPr8Zn4 cuboctahedra that share corners with twelve equivalent PrPr8Zn4 cuboctahedra, edges with eight equivalent PrPr8Zn4 cuboctahedra, edges with eight equivalent ZnPr12 cuboctahedra, faces with four equivalent ZnPr12 cuboctahedra, and faces with ten equivalent PrPr8Zn4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.51 Å) Pr–Pr bond lengths. All Pr–Zn bond lengths are 3.51 Å. In the second Pr site, Pr is bonded in a distorted square co-planar geometry to eight equivalent Pr and four equivalent Zn atoms. All Pr–Zn bond lengths are 3.44 Å. Zn is bonded to twelve Pr atoms to form ZnPr12 cuboctahedra that share corners with four equivalent ZnPr12 cuboctahedra, edges with eight equivalent ZnPr12 cuboctahedra, edges with sixteen equivalent PrPr8Zn4 cuboctahedra, faces with four equivalent ZnPr12 cuboctahedra, and faces with eight equivalent PrPr8Zn4 cuboctahedra.
DOI: 10.17188/1730808
title: Materials Data on CdAgAu2 by Materials Project

description: Au2AgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Au2AgCd ribbons oriented in the (1, 0, 0) direction. Au is bonded in a linear geometry to one Ag and one Cd atom. The Au–Ag bond length is 2.65 Å. The Au–Cd bond length is 2.62 Å. Ag is bonded in a linear geometry to two equivalent Au atoms. Cd is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1730809
title: Materials Data on Ag2SeO2 by Materials Project

description: Ag2SeO2 crystallizes in the orthorhombic Fddd space group. The structure is one-dimensional and consists of four Ag2SeO2 ribbons oriented in the (1, 1, 0) direction. Ag3+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Ag–O bond lengths. Se2- is bonded in a linear geometry to two equivalent O2- atoms. Both Se–O bond lengths are 2.03 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Ag3+ and one Se2- atom.
DOI: 10.17188/1730810
title: Materials Data on Li3Fe(PO4)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: 10.17188/1730811
title: Materials Data on LiVF3 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: 10.17188/1730812
title: Materials Data on Li5Mn(CoO4)2 by Materials Project

description: Li5Mn(CoO4)2 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.05–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are two shorter (2.06 Å) and four longer (2.09 Å) Li–O bond lengths. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There is two shorter (1.90 Å) and four longer (1.96 Å) Mn–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 2.00–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn7+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Co2+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to five Li1+ and one Mn7+ atom to form OLi5Mn octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1730813
title: Materials Data on Li2Si4NiO10 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: 10.17188/1730814
title: Materials Data on MgCO6 by Materials Project

description: (MgCO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two MgCO5 ribbons oriented in the (0, 1, 0) direction. In each MgCO5 ribbon, Mg is bonded to six O atoms to form distorted corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 1.98–2.25 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one C atom. In the fifth O site, O is bonded in an L-shaped geometry to one Mg and one C atom.
DOI: 10.17188/1730816
title: Materials Data on KCoO2 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: 10.17188/1730818
title: Materials Data on Na4Sr(SiO3)3 by Materials Project

description: Na4Sr(SiO3)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SiO4 tetrahedra. There are four shorter (2.51 Å) and two longer (2.52 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.94 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–3.00 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Sr2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Na1+, one Sr2+, and two equivalent Si4+ atoms.
DOI: 10.17188/1730819
title: Materials Data on HoMgS3 by Materials Project

description: MgHoS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form MgS6 octahedra that share corners with eight equivalent HoS4 tetrahedra and edges with three equivalent MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.54–2.81 Å. Ho3+ is bonded to four S+1.67- atoms to form HoS4 tetrahedra that share corners with eight equivalent MgS6 octahedra and an edgeedge with one HoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of Ho–S bond distances ranging from 2.58–2.60 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Ho3+ atom. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Ho3+ atoms to form edge-sharing SHo2Mg2 tetrahedra.
DOI: 10.17188/1730820
title: Materials Data on SnPbS2 by Materials Project

description: PbSnS2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of two PbS ribbons oriented in the (1, 0, 0) direction and two SnS ribbons oriented in the (1, 0, 0) direction. In each PbS ribbon, Pb2+ is bonded in an L-shaped geometry to two equivalent S2- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Pb–S bond lengths. S2- is bonded in an L-shaped geometry to two equivalent Pb2+ atoms. In each SnS ribbon, Sn2+ is bonded in a water-like geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 2.48 Å. S2- is bonded in a water-like geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1730821
title: Materials Data on CoPb3 by Materials Project

description: CoPb3 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of two CoPb3 ribbons oriented in the (0, 1, 0) direction. Co is bonded to six Pb atoms to form distorted face-sharing CoPb6 pentagonal pyramids. There are two shorter (2.70 Å) and four longer (2.71 Å) Co–Pb bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted L-shaped geometry to two equivalent Co atoms. In the second Pb site, Pb is bonded in a distorted L-shaped geometry to two equivalent Co atoms. In the third Pb site, Pb is bonded in a distorted L-shaped geometry to two equivalent Co atoms.
DOI: 10.17188/1730822
title: Materials Data on Bi6As4PbO20 by Materials Project

description: PbBi6As4O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.90 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.87 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.88 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one As5+ atom.
DOI: 10.17188/1730823
title: Materials Data on Nd2CdSb3 by Materials Project

description: (NdSb)2CdSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one cadmium molecule, and two NdSb clusters. In each NdSb cluster, Nd3+ is bonded in a single-bond geometry to one Sb+2.67- atom. The Nd–Sb bond length is 2.72 Å. Sb+2.67- is bonded in a single-bond geometry to one Nd3+ atom.
DOI: 10.17188/1730824
title: Materials Data on Li4V2Fe3Co3O16 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