cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272810
title: Materials Data on MgAlPO5 by Materials Project

description: MgAl(PO4)O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent PO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with four equivalent MgO5 trigonal bipyramids. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1272811
title: Materials Data on Rb2Cr4Cu(HO4)4 (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: 10.17188/1272812
title: Materials Data on TiNi by Materials Project

description: NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.50–2.83 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.44–2.89 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.81 Å. In the fourth Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.76 Å. In the fifth Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.50–2.71 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Ti atoms. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight Ti atoms.
DOI: 10.17188/1272813
title: Materials Data on NaSr7Cu8(SF)8 by Materials Project

description: NaSr7Cu8(SF)8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Na–S bond lengths are 3.35 Å. All Na–F bond lengths are 2.34 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four S2- and four F1- atoms. There are one shorter (3.18 Å) and three longer (3.20 Å) Sr–S bond lengths. There are two shorter (2.43 Å) and two longer (2.46 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four F1- atoms. All Sr–S bond lengths are 3.20 Å. There are two shorter (2.45 Å) and two longer (2.47 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Sr–S bond lengths are 3.17 Å. All Sr–F bond lengths are 2.47 Å. There are two inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.39–2.43 Å. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.40–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, three Sr2+, and four Cu+1.12+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu+1.12+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four Cu+1.12+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu+1.12+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three Sr2+ atoms to form a mixture of edge and corner-sharing FNaSr3 tetrahedra.
DOI: 10.17188/1272814
title: Materials Data on NaInP2O7 by Materials Project

description: NaInP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.85 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one P5+ atom.
DOI: 10.17188/1272815
title: Materials Data on Li2V3WO8 (SG:166) 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: 10.17188/1272817
title: Materials Data on BaFe(Si2O5)2 (SG:129) 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: 10.17188/1272818
title: Materials Data on Gd2CdPd2 by Materials Project

description: Gd2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.89 Å) and four longer (3.03 Å) Gd–Pd bond lengths. All Gd–Cd bond lengths are 3.45 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Gd, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.84 Å. Both Pd–Cd bond lengths are 3.06 Å. Cd is bonded to eight equivalent Gd and four equivalent Pd atoms to form a mixture of corner and face-sharing CdGd8Pd4 cuboctahedra.
DOI: 10.17188/1272819
title: Materials Data on Ti3Ni by Materials Project

description: Ti3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Ni atoms to form TiTi8Ni4 cuboctahedra that share corners with twelve equivalent TiTi8Ni4 cuboctahedra, edges with eight equivalent NiTi12 cuboctahedra, edges with sixteen equivalent TiTi8Ni4 cuboctahedra, faces with four equivalent NiTi12 cuboctahedra, and faces with fourteen equivalent TiTi8Ni4 cuboctahedra. All Ti–Ti bond lengths are 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. Ni is bonded to twelve equivalent Ti atoms to form NiTi12 cuboctahedra that share corners with twelve equivalent NiTi12 cuboctahedra, edges with twenty-four equivalent TiTi8Ni4 cuboctahedra, faces with six equivalent NiTi12 cuboctahedra, and faces with twelve equivalent TiTi8Ni4 cuboctahedra.
DOI: 10.17188/1272820
title: Materials Data on KRbO by Materials Project

description: RbKO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Rb–O bond lengths. K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.55 Å. O2- is bonded to four equivalent Rb1+ and two equivalent K1+ atoms to form a mixture of distorted edge and corner-sharing OK2Rb4 octahedra. The corner-sharing octahedra tilt angles range from 11–25°.
DOI: 10.17188/1272822
title: Materials Data on Ag3Pd by Materials Project

description: PdAg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Ag atoms to form PdAg12 cuboctahedra that share corners with four equivalent PdAg12 cuboctahedra, corners with eight equivalent AgAg8Pd4 cuboctahedra, edges with eight equivalent PdAg12 cuboctahedra, edges with sixteen equivalent AgAg8Pd4 cuboctahedra, faces with four equivalent PdAg12 cuboctahedra, and faces with fourteen AgAg8Pd4 cuboctahedra. There are eight shorter (2.90 Å) and four longer (2.91 Å) Pd–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Pd and eight Ag atoms to form AgAg8Pd4 cuboctahedra that share corners with twelve equivalent AgAg8Pd4 cuboctahedra, edges with eight equivalent PdAg12 cuboctahedra, edges with sixteen AgAg8Pd4 cuboctahedra, faces with four equivalent PdAg12 cuboctahedra, and faces with fourteen AgAg8Pd4 cuboctahedra. There are four shorter (2.90 Å) and four longer (2.91 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Pd and eight equivalent Ag atoms to form AgAg8Pd4 cuboctahedra that share corners with four equivalent AgAg8Pd4 cuboctahedra, corners with eight equivalent PdAg12 cuboctahedra, edges with twenty-four AgAg8Pd4 cuboctahedra, faces with six equivalent PdAg12 cuboctahedra, and faces with twelve AgAg8Pd4 cuboctahedra.
DOI: 10.17188/1272824
title: Materials Data on CaAcIn2 by Materials Project

description: CaAcIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ca–In bond lengths are 3.47 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ac–In bond lengths are 3.47 Å. In is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ac atoms.
DOI: 10.17188/1272825
title: Materials Data on Mg2ZnPt by Materials Project

description: Mg2PtZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Zn atoms. All Mg–Pt bond lengths are 2.79 Å. All Mg–Zn bond lengths are 2.79 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1272826
title: Materials Data on Fe2O3F (SG:64) 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: 10.17188/1272827
title: Materials Data on Li3Cr3NiO8 (SG:166) 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: 10.17188/1272828
title: Materials Data on BaPaO3 by Materials Project

description: BaPaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent PaO6 octahedra. All Ba–O bond lengths are 3.19 Å. Pa4+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.26 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Pa4+ atoms.
DOI: 10.17188/1272829
title: Materials Data on Ag3P by Materials Project

description: Ag3P is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight Ag1+ and four equivalent P3- atoms to form AgAg8P4 cuboctahedra that share corners with twelve equivalent AgAg8P4 cuboctahedra, edges with eight equivalent PAg12 cuboctahedra, edges with sixteen AgAg8P4 cuboctahedra, faces with four equivalent PAg12 cuboctahedra, and faces with fourteen AgAg8P4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.93 Å) Ag–Ag bond lengths. All Ag–P bond lengths are 2.93 Å. In the second Ag1+ site, Ag1+ is bonded to eight equivalent Ag1+ and four equivalent P3- atoms to form AgAg8P4 cuboctahedra that share corners with four equivalent AgAg8P4 cuboctahedra, corners with eight equivalent PAg12 cuboctahedra, edges with twenty-four AgAg8P4 cuboctahedra, faces with six equivalent PAg12 cuboctahedra, and faces with twelve AgAg8P4 cuboctahedra. All Ag–P bond lengths are 2.89 Å. P3- is bonded to twelve Ag1+ atoms to form PAg12 cuboctahedra that share corners with four equivalent PAg12 cuboctahedra, corners with eight equivalent AgAg8P4 cuboctahedra, edges with eight equivalent PAg12 cuboctahedra, edges with sixteen equivalent AgAg8P4 cuboctahedra, faces with four equivalent PAg12 cuboctahedra, and faces with fourteen AgAg8P4 cuboctahedra.
DOI: 10.17188/1272830
title: Materials Data on Pm2InAg by Materials Project

description: Pm2AgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent In atoms. All Pm–Ag bond lengths are 3.30 Å. All Pm–In bond lengths are 3.30 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. In is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1272831
title: Materials Data on ErRu3 by Materials Project

description: ErRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ru atoms to form a mixture of edge, corner, and face-sharing ErRu12 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.86 Å) Er–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Er atoms to form a mixture of distorted edge and corner-sharing RuEr4 cuboctahedra. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Er atoms.
DOI: 10.17188/1272832
title: Materials Data on PrNi2B2C by Materials Project

description: PrNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Pr–C bond lengths are 2.63 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CPr4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Ni–B bond lengths are 2.11 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to four equivalent Pr3+ and two equivalent B3- atoms to form distorted CPr4B2 octahedra that share corners with four equivalent CPr4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CPr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1272833
title: Materials Data on PtC2(ClO)2 by Materials Project

description: Pt(CO)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pt(CO)2Cl2 clusters. Pt2- is bonded in a rectangular see-saw-like geometry to two C4+ and two Cl1- atoms. Both Pt–C bond lengths are 1.90 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Pt–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt2- atom.
DOI: 10.17188/1272834
title: Materials Data on DyYRh2 by Materials Project

description: DyYRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Dy–Rh bond lengths are 2.98 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Y–Rh bond lengths are 2.98 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Y atoms.
DOI: 10.17188/1272835
title: Materials Data on AgBO3 by Materials Project

description: AgBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag3+ is bonded to twelve equivalent O2- atoms to form AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Ag–O bond lengths are 2.46 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.74 Å. O2- is bonded in a distorted linear geometry to four equivalent Ag3+ and two equivalent B3+ atoms.
DOI: 10.17188/1272836
title: Materials Data on H3SNO3 by Materials Project

description: NH3SO3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight NH3SO3 clusters. N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.86 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1272837
title: Materials Data on Mn6OF11 (SG:8) 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: 10.17188/1272838
title: Materials Data on SnO2 by Materials Project

description: SnO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Sn–O bond lengths are 2.11 Å. O2- is bonded in a trigonal planar geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1272840
title: Materials Data on Er2MgTl by Materials Project

description: MgEr2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Er atoms. All Mg–Er bond lengths are 3.25 Å. Er is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Er–Tl bond lengths are 3.25 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Er atoms.