cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279545
title: Materials Data on EuCuBi by Materials Project

description: EuCuBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to six equivalent Cu and six equivalent Bi atoms to form a mixture of edge and face-sharing EuCu6Bi6 cuboctahedra. All Eu–Cu bond lengths are 3.45 Å. All Eu–Bi bond lengths are 3.45 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Eu and three equivalent Bi atoms. All Cu–Bi bond lengths are 2.70 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Cu atoms.
DOI: 10.17188/1279546
title: Materials Data on V3AuN by Materials Project

description: (V3Au)2N2 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule and one V3Au framework. In the V3Au framework, V is bonded in a linear geometry to two equivalent Au atoms. Both V–Au bond lengths are 2.44 Å. Au is bonded to six equivalent V atoms to form corner-sharing AuV6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1279547
title: Materials Data on CeCuSO by Materials Project

description: CeCuOS is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ce–S bond lengths are 3.18 Å. All Ce–O bond lengths are 2.33 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1279548
title: Materials Data on CeBi by Materials Project

description: CeBi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms. All Ce–Bi bond lengths are 3.47 Å. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1279549
title: Materials Data on Cd2GaAgS4 by Materials Project

description: AgCd2GaS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent CdS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.60 Å) Ag–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.58 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent CdS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SCd2GaAg tetrahedra. In the second S2- site, S2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SCd2GaAg tetrahedra. In the third S2- site, S2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SCd2GaAg tetrahedra.
DOI: 10.17188/1279550
title: Materials Data on TiZnO3 by Materials Project

description: ZnTiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with four equivalent ZnO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.02 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids, edges with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1279551
title: Materials Data on NaTiPO5 by Materials Project

description: NaTiOPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.83 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ti–O bond distances ranging from 1.75–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1279552
title: Materials Data on MoO2 by Materials Project

description: MoO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.14 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.13 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are four shorter (2.06 Å) and two longer (2.15 Å) Mo–O bond lengths. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms.
DOI: 10.17188/1279553
title: Materials Data on KN3 by Materials Project

description: KN3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded to six N+0.33- atoms to form corner-sharing KN6 octahedra. The corner-sharing octahedra tilt angles range from 0–75°. There are two shorter (2.69 Å) and four longer (3.08 Å) K–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent K1+ and one N+0.33- atom. The N–N bond length is 1.12 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent K1+ atoms.
DOI: 10.17188/1279554
title: Materials Data on Zr3Cd2 by Materials Project

description: Zr3Cd2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four Zr atoms. There are two shorter (2.80 Å) and two longer (2.81 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded in a distorted linear geometry to two equivalent Zr and two equivalent Cd atoms. Both Zr–Cd bond lengths are 2.80 Å. In the third Zr site, Zr is bonded in a distorted linear geometry to two equivalent Zr and two equivalent Cd atoms. Both Zr–Cd bond lengths are 2.81 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four Zr and two equivalent Cd atoms to form corner-sharing CdZr4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cd–Cd bond lengths are 2.62 Å. In the second Cd site, Cd is bonded in a distorted linear geometry to two equivalent Cd atoms.
DOI: 10.17188/1279555
title: Materials Data on NaSr3NbO6 by Materials Project

description: NaSr3NbO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.43 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.95 Å. Nb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.04 Å. O2- is bonded in a 6-coordinate geometry to one Na1+, four equivalent Sr2+, and one Nb5+ atom.
DOI: 10.17188/1279556
title: Materials Data on MnGa by Materials Project

description: MnGa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to five Mn and seven Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.71–2.85 Å. There are a spread of Mn–Ga bond distances ranging from 2.60–2.87 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn and six Ga atoms. There are one shorter (2.59 Å) and two longer (2.81 Å) Mn–Mn bond lengths. There are a spread of Mn–Ga bond distances ranging from 2.59–2.81 Å. In the third Mn site, Mn is bonded to six equivalent Mn and six equivalent Ga atoms to form MnMn6Ga6 cuboctahedra that share faces with two equivalent GaMn12 cuboctahedra. All Mn–Ga bond lengths are 2.64 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.98 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to six Mn and two equivalent Ga atoms. In the third Ga site, Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share faces with two equivalent MnMn6Ga6 cuboctahedra.
DOI: 10.17188/1279557
title: Materials Data on CeCu by Materials Project

description: CeCu is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to seven equivalent Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.95–3.45 Å. Cu is bonded in a 9-coordinate geometry to seven equivalent Ce and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.53 Å.
DOI: 10.17188/1279558
title: Materials Data on Sr2TbIrO6 by Materials Project

description: Sr2TbIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are four shorter (2.24 Å) and two longer (2.25 Å) Tb–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tb3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tb3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Tb3+, and one Ir5+ atom.
DOI: 10.17188/1279559
title: Materials Data on GaFe2Co by Materials Project

description: Fe2CoGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Ga atoms. All Fe–Co bond lengths are 2.50 Å. All Fe–Ga bond lengths are 2.50 Å. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1279560
title: Materials Data on KLiNd2(MoO4)4 (SG:15) 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: 10.17188/1279561
title: Materials Data on MgCuSn by Materials Project

description: MgCuSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to six equivalent Cu and four equivalent Sn atoms to form a mixture of distorted corner and face-sharing MgCu6Sn4 tetrahedra. All Mg–Cu bond lengths are 3.20 Å. All Mg–Sn bond lengths are 2.77 Å. Cu is bonded in a distorted q6 geometry to six equivalent Mg and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.77 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cu atoms.
DOI: 10.17188/1279562
title: Materials Data on FeC3SO3 (SG: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: 10.17188/1279563
title: Materials Data on GdCu5 by Materials Project

description: GdCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.23 Å) Gd–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Gd and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuGd4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Cu atoms.
DOI: 10.17188/1279564
title: Materials Data on La(CuSn)2 by Materials Project

description: Cu2LaSn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.48 Å) La–Cu bond lengths. There are four shorter (3.43 Å) and four longer (3.57 Å) La–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent La and five Sn atoms. There are one shorter (2.55 Å) and four longer (2.67 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.63 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent La and five Cu atoms.
DOI: 10.17188/1279565
title: Materials Data on Nd3GaN by Materials Project

description: (GaNd3)2N2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one GaNd3 framework. In the GaNd3 framework, Nd is bonded in a linear geometry to two equivalent Ga atoms. Both Nd–Ga bond lengths are 2.75 Å. Ga is bonded to six equivalent Nd atoms to form corner-sharing GaNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1279566
title: Materials Data on EuPd3 by Materials Project

description: EuPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded to twelve equivalent Pd atoms to form a mixture of corner and face-sharing EuPd12 cuboctahedra. All Eu–Pd bond lengths are 2.96 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Eu atoms.
DOI: 10.17188/1279570
title: Materials Data on Eu3(GaNi)4 by Materials Project

description: Eu3Ni4Ga4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Ga atoms. All Eu–Ni bond lengths are 3.10 Å. There are four shorter (3.07 Å) and four longer (3.51 Å) Eu–Ga bond lengths. Ni is bonded in a 10-coordinate geometry to three equivalent Eu, three equivalent Ni, and four equivalent Ga atoms. All Ni–Ni bond lengths are 2.53 Å. There are one shorter (2.35 Å) and three longer (2.51 Å) Ni–Ga bond lengths. Ga is bonded in a 1-coordinate geometry to six equivalent Eu and four equivalent Ni atoms.
DOI: 10.17188/1279571
title: Materials Data on WO3 (SG:63) 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: 10.17188/1279572
title: Materials Data on PuGa6 by Materials Project

description: PuGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Pu is bonded to twelve Ga atoms to form a mixture of edge and face-sharing PuGa12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.18 Å) Pu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Pu and three Ga atoms. There are one shorter (2.56 Å) and two longer (2.62 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pu and five Ga atoms. The Ga–Ga bond length is 2.41 Å.
DOI: 10.17188/1279573
title: Materials Data on HfNiSn by Materials Project

description: HfNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Hf–Ni bond lengths are 2.78 Å. All Hf–Sn bond lengths are 2.78 Å. Ni is bonded to four equivalent Hf atoms to form NiHf4 tetrahedra that share corners with four equivalent SnHf4 tetrahedra, corners with twelve equivalent NiHf4 tetrahedra, and edges with six equivalent SnHf4 tetrahedra. Sn is bonded to four equivalent Hf atoms to form SnHf4 tetrahedra that share corners with four equivalent NiHf4 tetrahedra, corners with twelve equivalent SnHf4 tetrahedra, and edges with six equivalent NiHf4 tetrahedra.
DOI: 10.17188/1279574
title: Materials Data on EuIn2 by Materials Project

description: EuIn2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to twelve equivalent In atoms. There are six shorter (3.32 Å) and six longer (3.72 Å) Eu–In bond lengths. In is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent In atoms. There are three shorter (3.01 Å) and one longer (3.16 Å) In–In bond lengths.
DOI: 10.17188/1279575
title: Materials Data on TiGaFe2 by Materials Project

description: Fe2TiGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Ga atoms. All Ti–Fe bond lengths are 2.51 Å. All Ti–Ga bond lengths are 2.90 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ga atoms. All Fe–Ga bond lengths are 2.51 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Ti and eight equivalent Fe atoms.
DOI: 10.17188/1279576
title: Materials Data on V3Pt by Materials Project

description: V3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded to eight equivalent V and four equivalent Pt atoms to form distorted VV8Pt4 cuboctahedra that share corners with twelve equivalent VV8Pt4 cuboctahedra, edges with eight equivalent PtV12 cuboctahedra, edges with sixteen equivalent VV8Pt4 cuboctahedra, faces with four equivalent PtV12 cuboctahedra, and faces with fourteen equivalent VV8Pt4 cuboctahedra. All V–V bond lengths are 2.71 Å. All V–Pt bond lengths are 2.71 Å. Pt is bonded to twelve equivalent V atoms to form PtV12 cuboctahedra that share corners with twelve equivalent PtV12 cuboctahedra, edges with twenty-four equivalent VV8Pt4 cuboctahedra, faces with six equivalent PtV12 cuboctahedra, and faces with twelve equivalent VV8Pt4 cuboctahedra.
DOI: 10.17188/1279577
title: Materials Data on SnRh2 by Materials Project

description: Rh2Sn is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to five equivalent Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.96 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to five equivalent Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.71–2.96 Å. Sn is bonded in a 10-coordinate geometry to ten Rh atoms.
DOI: 10.17188/1279578
title: Materials Data on VFe2Sn by Materials Project

description: Fe2VSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Sn atoms. All V–Fe bond lengths are 2.58 Å. All V–Sn bond lengths are 2.98 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sn atoms. All Fe–Sn bond lengths are 2.58 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent V and eight equivalent Fe atoms.
DOI: 10.17188/1279579
title: Materials Data on Ga3Fe by Materials Project

description: FeGa3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Fe is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.37–2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent Fe atoms. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Fe atoms.