cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1324706
title: Materials Data on KNaH2 by Materials Project

description: KNaH2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent KH6 octahedra, edges with four equivalent KH6 octahedra, and edges with eight equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.68 Å) K–H bond lengths. Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent NaH6 octahedra, edges with four equivalent NaH6 octahedra, and edges with eight equivalent KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.68 Å) Na–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing HK4Na2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HK4Na2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1324707
title: Materials Data on InAs by Materials Project

description: InAs is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In3+ is bonded to four equivalent As3- atoms to form corner-sharing InAs4 tetrahedra. There are three shorter (2.68 Å) and one longer (2.69 Å) In–As bond lengths. As3- is bonded to four equivalent In3+ atoms to form corner-sharing AsIn4 tetrahedra.
DOI: 10.17188/1324708
title: Materials Data on HfPd3 by Materials Project

description: Pd3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Pd atoms to form a mixture of corner and face-sharing HfPd12 cuboctahedra. All Hf–Pd bond lengths are 2.84 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Hf atoms.
DOI: 10.17188/1324709
title: Materials Data on HfRu3 by Materials Project

description: HfRu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Ru atoms to form a mixture of corner and face-sharing HfRu12 cuboctahedra. All Hf–Ru bond lengths are 2.80 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Hf atoms.
DOI: 10.17188/1324710
title: Materials Data on IrN by Materials Project

description: IrN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ir3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ir–N bond lengths are 2.04 Å. N3- is bonded in a 4-coordinate geometry to four equivalent Ir3+ atoms.
DOI: 10.17188/1324711
title: Materials Data on InSb by Materials Project

description: InSb is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In3+ is bonded to four equivalent Sb3- atoms to form corner-sharing InSb4 tetrahedra. There are three shorter (2.87 Å) and one longer (2.89 Å) In–Sb bond lengths. Sb3- is bonded to four equivalent In3+ atoms to form corner-sharing SbIn4 tetrahedra.
DOI: 10.17188/1324712
title: Materials Data on HoTlTe2 by Materials Project

description: HoTlTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Te2- atoms to form HoTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent HoTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ho–Te bond lengths are 3.09 Å. Tl1+ is bonded to six equivalent Te2- atoms to form TlTe6 octahedra that share corners with six equivalent HoTe6 octahedra, edges with six equivalent HoTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Tl–Te bond lengths are 3.49 Å. Te2- is bonded to three equivalent Ho3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing TeHo3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1324713
title: Materials Data on InPd3 by Materials Project

description: Pd3In is alpha bismuth trifluoride 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 equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, corners with eight equivalent InPd12 cuboctahedra, edges with twenty-four PdIn4Pd8 cuboctahedra, faces with six equivalent InPd12 cuboctahedra, and faces with twelve PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–In bond lengths are 2.95 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.95 Å. All Pd–In bond lengths are 2.82 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, corners with eight equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra.
DOI: 10.17188/1324714
title: Materials Data on HoTlS2 by Materials Project

description: HoTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent S2- atoms to form HoS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent HoS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Ho–S bond lengths are 2.75 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent HoS6 octahedra, edges with six equivalent HoS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–S bond lengths are 3.26 Å. S2- is bonded to three equivalent Ho3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing SHo3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1324715
title: Materials Data on HoAu by Materials Project

description: HoAu is alpha-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Ho–Au bond distances ranging from 3.00–3.10 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Ho atoms.
DOI: 10.17188/1324716
title: Materials Data on InAgSe2 by Materials Project

description: AgInSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent InSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–Se bond lengths are 2.88 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All In–Se bond lengths are 2.82 Å. Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing SeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1324718
title: Materials Data on HgPt3 by Materials Project

description: Pt3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Hg2+ atoms to form PtHg4Pt8 cuboctahedra that share corners with twelve equivalent PtHg4Pt8 cuboctahedra, edges with eight equivalent HgPt12 cuboctahedra, edges with sixteen equivalent PtHg4Pt8 cuboctahedra, faces with four equivalent HgPt12 cuboctahedra, and faces with fourteen equivalent PtHg4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.88 Å. All Pt–Hg bond lengths are 2.88 Å. Hg2+ is bonded to twelve equivalent Pt+0.67- atoms to form HgPt12 cuboctahedra that share corners with twelve equivalent HgPt12 cuboctahedra, edges with twenty-four equivalent PtHg4Pt8 cuboctahedra, faces with six equivalent HgPt12 cuboctahedra, and faces with twelve equivalent PtHg4Pt8 cuboctahedra.
DOI: 10.17188/1324719
title: Materials Data on HfPt by Materials Project

description: PtHf crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Hf–Pt bond distances ranging from 2.74–2.97 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Hf atoms.
DOI: 10.17188/1324720
title: Materials Data on HfPd by Materials Project

description: HfPd is alpha-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven equivalent Pd atoms. There are a spread of Hf–Pd bond distances ranging from 2.77–2.91 Å. Pd is bonded in a 7-coordinate geometry to seven equivalent Hf atoms.
DOI: 10.17188/1324721
title: Materials Data on HfOs3 by Materials Project

description: HfOs3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf4+ is bonded to twelve equivalent Os+1.33- atoms to form a mixture of corner and face-sharing HfOs12 cuboctahedra. All Hf–Os bond lengths are 2.81 Å. Os+1.33- is bonded in a distorted square co-planar geometry to four equivalent Hf4+ atoms.
DOI: 10.17188/1324722
title: Materials Data on SnPO4F by Materials Project

description: SnPO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sn4+ is bonded to four O2- and two equivalent F1- atoms to form SnO4F2 octahedra that share corners with two equivalent SnO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sn–O bond distances ranging from 2.01–2.03 Å. Both Sn–F bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Sn4+ atoms.
DOI: 10.17188/1324723
title: Materials Data on HfAl3 by Materials Project

description: Al3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Al atoms to form HfAl12 cuboctahedra that share corners with twelve equivalent HfAl12 cuboctahedra, edges with twenty-four equivalent AlHf4Al8 cuboctahedra, faces with six equivalent HfAl12 cuboctahedra, and faces with twelve equivalent AlHf4Al8 cuboctahedra. All Hf–Al bond lengths are 2.89 Å. Al is bonded to four equivalent Hf and eight equivalent Al atoms to form AlHf4Al8 cuboctahedra that share corners with twelve equivalent AlHf4Al8 cuboctahedra, edges with eight equivalent HfAl12 cuboctahedra, edges with sixteen equivalent AlHf4Al8 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with fourteen equivalent AlHf4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å.
DOI: 10.17188/1324724
title: Materials Data on HfAu by Materials Project

description: AuHf is gamma CuTi structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 10-coordinate geometry to six equivalent Au atoms. There are a spread of Hf–Au bond distances ranging from 2.86–3.30 Å. Au is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Au atoms. All Au–Au bond lengths are 2.98 Å.
DOI: 10.17188/1324725
title: Materials Data on HfCd by Materials Project

description: HfCd is beta Cu3Ti-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Cd atoms to form HfHf8Cd4 cuboctahedra that share corners with four equivalent HfHf8Cd4 cuboctahedra, corners with eight equivalent CdHf4Cd8 cuboctahedra, edges with eight equivalent HfHf8Cd4 cuboctahedra, edges with sixteen equivalent CdHf4Cd8 cuboctahedra, faces with six equivalent CdHf4Cd8 cuboctahedra, and faces with twelve equivalent HfHf8Cd4 cuboctahedra. There are four shorter (3.06 Å) and four longer (3.09 Å) Hf–Hf bond lengths. All Hf–Cd bond lengths are 3.22 Å. Cd is bonded to four equivalent Hf and eight equivalent Cd atoms to form CdHf4Cd8 cuboctahedra that share corners with four equivalent CdHf4Cd8 cuboctahedra, corners with eight equivalent HfHf8Cd4 cuboctahedra, edges with eight equivalent CdHf4Cd8 cuboctahedra, edges with sixteen equivalent HfHf8Cd4 cuboctahedra, faces with six equivalent HfHf8Cd4 cuboctahedra, and faces with twelve equivalent CdHf4Cd8 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.16 Å) Cd–Cd bond lengths.
DOI: 10.17188/1324726
title: Materials Data on Ge by Materials Project

description: Ge is Lonsdaleite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ge is bonded to four equivalent Ge atoms to form corner-sharing GeGe4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Ge–Ge bond lengths.
DOI: 10.17188/1324727
title: Materials Data on HW by Materials Project

description: HW1 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a 6-coordinate geometry to six equivalent H atoms. All W–H bond lengths are 2.08 Å. H is bonded to six equivalent W atoms to form a mixture of face, edge, and corner-sharing HW6 octahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1324729
title: Materials Data on ZnHCO4 by Materials Project

description: ZnCHO4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Zn is bonded to six O atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.32 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Zn and one C atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one H atom.
DOI: 10.17188/1324730
title: Materials Data on TlAs by Materials Project

description: TlAs is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tl1+ is bonded to four equivalent As1- atoms to form corner-sharing TlAs4 tetrahedra. All Tl–As bond lengths are 2.75 Å. As1- is bonded to four equivalent Tl1+ atoms to form corner-sharing AsTl4 tetrahedra.
DOI: 10.17188/1324731
title: Materials Data on TlP by Materials Project

description: TlP is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tl1+ is bonded to four equivalent P1- atoms to form corner-sharing TlP4 tetrahedra. All Tl–P bond lengths are 2.65 Å. P1- is bonded to four equivalent Tl1+ atoms to form corner-sharing PTl4 tetrahedra.
DOI: 10.17188/1324732
title: Materials Data on TlN by Materials Project

description: TlN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tl3+ is bonded to four equivalent N3- atoms to form corner-sharing TlN4 tetrahedra. All Tl–N bond lengths are 2.28 Å. N3- is bonded to four equivalent Tl3+ atoms to form corner-sharing NTl4 tetrahedra.
DOI: 10.17188/1324733
title: Materials Data on HfIr by Materials Project

description: HfIr is alpha-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven equivalent Ir atoms. There are a spread of Hf–Ir bond distances ranging from 2.69–2.88 Å. Ir is bonded in a 7-coordinate geometry to seven equivalent Hf atoms.
DOI: 10.17188/1324734
title: Materials Data on CoW by Materials Project

description: Co(W) is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. W is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All W–Co bond lengths are 2.60 Å. Co is bonded in a body-centered cubic geometry to eight equivalent W atoms.
DOI: 10.17188/1324735
title: Materials Data on GaCo2Ni by Materials Project

description: Co2NiGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Ga atoms. All Co–Ni bond lengths are 2.46 Å. All Co–Ga bond lengths are 2.46 Å. Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1324736
title: Materials Data on GaBN2 by Materials Project

description: GaBN2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent N3- atoms to form GaN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra and corners with eight equivalent BN4 tetrahedra. All Ga–N bond lengths are 1.91 Å. B3+ is bonded to four equivalent N3- atoms to form BN4 tetrahedra that share corners with four equivalent BN4 tetrahedra and corners with eight equivalent GaN4 tetrahedra. All B–N bond lengths are 1.65 Å. N3- is bonded to two equivalent Ga3+ and two equivalent B3+ atoms to form corner-sharing NGa2B2 tetrahedra.
DOI: 10.17188/1324737
title: Materials Data on GaN by Materials Project

description: GaN is Boron Nitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two GaN sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.85 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1324738
title: Materials Data on FeCo3 by Materials Project

description: FeCo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Co atoms to form FeCo12 cuboctahedra that share corners with twelve equivalent FeCo12 cuboctahedra, edges with twenty-four equivalent CoFe4Co8 cuboctahedra, faces with six equivalent FeCo12 cuboctahedra, and faces with twelve equivalent CoFe4Co8 cuboctahedra. All Fe–Co bond lengths are 2.50 Å. Co is bonded to four equivalent Fe and eight equivalent Co atoms to form CoFe4Co8 cuboctahedra that share corners with twelve equivalent CoFe4Co8 cuboctahedra, edges with eight equivalent FeCo12 cuboctahedra, edges with sixteen equivalent CoFe4Co8 cuboctahedra, faces with four equivalent FeCo12 cuboctahedra, and faces with fourteen equivalent CoFe4Co8 cuboctahedra. All Co–Co bond lengths are 2.50 Å.
DOI: 10.17188/1324739
title: Materials Data on Fe3Ni by Materials Project

description: Fe3Ni is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ni atoms. All Fe–Fe bond lengths are 2.47 Å. All Fe–Ni bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six equivalent Ni atoms. All Fe–Ni bond lengths are 2.85 Å. Ni is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.
DOI: 10.17188/1324740
title: Materials Data on FeNi3 by Materials Project

description: Ni3Fe is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to fourteen Ni atoms. There are eight shorter (2.44 Å) and six longer (2.82 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Fe and eight equivalent Ni atoms.
DOI: 10.17188/1324741
title: Materials Data on FeNi3 by Materials Project

description: Ni3Fe is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe is bonded to twelve Ni atoms to form FeNi12 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with eight equivalent NiFe4Ni8 cuboctahedra, edges with eight equivalent FeNi12 cuboctahedra, edges with sixteen equivalent NiFe4Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. All Fe–Ni bond lengths are 2.50 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe and eight equivalent Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with four equivalent NiFe4Ni8 cuboctahedra, corners with eight equivalent FeNi12 cuboctahedra, edges with twenty-four NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with twelve NiFe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to four equivalent Fe and eight Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with twelve equivalent NiFe4Ni8 cuboctahedra, edges with eight equivalent FeNi12 cuboctahedra, edges with sixteen NiFe4Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.
DOI: 10.17188/1324742
title: Materials Data on Ga by Materials Project

description: Ga crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ga is bonded in a 11-coordinate geometry to eleven equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–3.11 Å.