cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206737
title: Materials Data on Ca(PrS2)2 by Materials Project

description: CaPr2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.11 Å) Ca–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.12 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Pr3+ atoms.
DOI: 10.17188/1206738
title: Materials Data on RbAuF4 by Materials Project

description: RbAuF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 2.91 Å. Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.97 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Au3+ atom.
DOI: 10.17188/1206739
title: Materials Data on BaCO3 by Materials Project

description: BaCO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.89 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.
DOI: 10.17188/1206741
title: Materials Data on SmTe by Materials Project

description: SmTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Te bond lengths are 3.14 Å. Te2- is bonded to six equivalent Sm2+ atoms to form a mixture of edge and corner-sharing TeSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1206742
title: Materials Data on Bi2Te3 by Materials Project

description: Bi2Te3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Te3 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra.
DOI: 10.17188/1206743
title: Materials Data on CuCN2 by Materials Project

description: CuNCN crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CuNCN sheets oriented in the (0, 1, 0) direction. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.00 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C4+ atom.
DOI: 10.17188/1206744
title: Materials Data on Al2ZnO4 by Materials Project

description: ZnAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (2.07 Å) and two longer (2.12 Å) Zn–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent ZnO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is two shorter (1.80 Å) and two longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent ZnO6 octahedra. There is two shorter (1.91 Å) and four longer (1.98 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Zn2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Al3+ atoms.
DOI: 10.17188/1206745
title: Materials Data on SrRuO3 by Materials Project

description: SrRuO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.06 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. All Ru–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ru4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Ru4+ atoms.
DOI: 10.17188/1206746
title: Materials Data on K(AsRh)2 by Materials Project

description: K(RhAs)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent As atoms. There are a spread of K–As bond distances ranging from 3.42–3.49 Å. Rh is bonded to four equivalent As atoms to form a mixture of edge and corner-sharing RhAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Rh–As bond lengths. As is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Rh atoms.
DOI: 10.17188/1206749
title: Materials Data on NaZnAs by Materials Project

description: NaZnAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent As3- atoms to form NaAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, corners with twelve equivalent NaAs4 tetrahedra, and edges with six equivalent ZnAs4 tetrahedra. All Na–As bond lengths are 2.75 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent NaAs4 tetrahedra, corners with twelve equivalent ZnAs4 tetrahedra, and edges with six equivalent NaAs4 tetrahedra. All Zn–As bond lengths are 2.75 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Na1+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1206750
title: Materials Data on Eu(LuS2)2 by Materials Project

description: Eu(LuS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Lu–S bond distances ranging from 2.68–3.10 Å. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.84 Å) and four longer (3.06 Å) Eu–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Lu3+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1206751
title: Materials Data on ZrF4 by Materials Project

description: ZrF4 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one ZrF4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six F1- atoms to form corner-sharing ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.12 Å) Zr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1206752
title: Materials Data on Mn2TcO4 by Materials Project

description: TcMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent TcO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.04 Å) and four longer (2.08 Å) Tc–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent TcO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are two shorter (2.05 Å) and two longer (2.11 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent TcO6 octahedra. There are four shorter (2.15 Å) and two longer (2.28 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Tc4+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Tc4+ and three Mn2+ atoms.
DOI: 10.17188/1206753
title: Materials Data on LiAlO2 by Materials Project

description: LiAlO2 is beta beryllia-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with six equivalent AlO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.08 Å) Li–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. O2- is bonded to two equivalent Li1+ and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi2Al2 tetrahedra.
DOI: 10.17188/1206754
title: Materials Data on K(WO3)6 by Materials Project

description: K(WO3)6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra. All K–O bond lengths are 3.36 Å. W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent W+5.83+ atoms.
DOI: 10.17188/1206755
title: Materials Data on SmBPd3 by Materials Project

description: SmPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Pd atoms to form SmPd12 cuboctahedra that share corners with twelve equivalent SmPd12 cuboctahedra, faces with six equivalent SmPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Sm–Pd bond lengths are 3.08 Å. Pd is bonded to four equivalent Sm and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing PdSm4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.18 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent SmPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1206756
title: Materials Data on NaNdF4 by Materials Project

description: NaNdF4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.63 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are six shorter (2.56 Å) and three longer (2.58 Å) Na–F bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.38–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. All Nd–F bond lengths are 2.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the second F1- site, F1- is bonded to three Na1+ and two equivalent Nd3+ atoms to form distorted FNa3Nd2 square pyramids that share corners with two equivalent FNa3Nd2 square pyramids, corners with six equivalent FNa2Nd2 tetrahedra, edges with four equivalent FNa3Nd2 square pyramids, and edges with six equivalent FNa2Nd2 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form distorted FNa2Nd2 tetrahedra that share corners with three equivalent FNa3Nd2 square pyramids, corners with ten equivalent FNa2Nd2 tetrahedra, edges with three equivalent FNa3Nd2 square pyramids, and edges with two equivalent FNa2Nd2 tetrahedra.
DOI: 10.17188/1206758
title: Materials Data on TiNbS4 by Materials Project

description: TiNbS4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two TiNbS4 sheets oriented in the (1, 0, 0) direction. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with four equivalent NbS6 octahedra. All Ti–S bond lengths are 2.44 Å. Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with four equivalent TiS6 octahedra. There are two shorter (2.47 Å) and four longer (2.49 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Nb4+ atom.
DOI: 10.17188/1206759
title: Materials Data on Zr3InF15 by Materials Project

description: Zr3InF15 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.15 Å. In3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All In–F bond lengths are 2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one In3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1206760
title: Materials Data on Tl9SbTe6 by Materials Project

description: Tl9SbTe6 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.64 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.79 Å. In the third Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Tl–Te bond distances ranging from 3.43–3.72 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 3.00–3.40 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the third Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom.
DOI: 10.17188/1206761
title: Materials Data on CsTaN2 by Materials Project

description: CsTaN2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. There are four shorter (3.46 Å) and four longer (3.70 Å) Cs–N bond lengths. Ta5+ is bonded to four equivalent N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. N3- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1206762
title: Materials Data on Zn(FeO2)2 by Materials Project

description: ZnFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.92 Å) and two longer (1.94 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are two shorter (2.03 Å) and four longer (2.06 Å) Fe–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.10 Å) and two longer (2.16 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom.
DOI: 10.17188/1206763
title: Materials Data on PrN by Materials Project

description: PrN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing PrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–N bond lengths are 2.61 Å. N3- is bonded to six equivalent Pr3+ atoms to form a mixture of edge and corner-sharing NPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1206764
title: Materials Data on Pr2Ru2O7 by Materials Project

description: Pr2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with six equivalent PrO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.28 Å) and six longer (2.59 Å) Pr–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six equivalent OPr2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ru2 tetrahedra.
DOI: 10.17188/1206765
title: Materials Data on Pr2EuS4 by Materials Project

description: EuPr2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Eu2+ is bonded to eight equivalent S2- atoms to form distorted EuS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent EuS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.11 Å) Eu–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent EuS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent EuS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.10 Å. S2- is bonded to two equivalent Eu2+ and four equivalent Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr4Eu2 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.
DOI: 10.17188/1206766
title: Materials Data on ScNiSb by Materials Project

description: ScNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent Sb3- atoms to form ScSb6 octahedra that share corners with six equivalent ScSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, edges with twelve equivalent ScSb6 octahedra, and faces with four equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Sb bond lengths are 3.06 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent ScSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, and faces with four equivalent ScSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.65 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Sc2+ and four equivalent Ni1+ atoms.