cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314912
title: Materials Data on Li3Cd by Materials Project

description: Li3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Cd atoms to form distorted LiLi8Cd4 cuboctahedra that share corners with twelve equivalent LiLi8Cd4 cuboctahedra, edges with eight equivalent LiLi8Cd4 cuboctahedra, edges with eight equivalent CdLi12 cuboctahedra, faces with four equivalent CdLi12 cuboctahedra, and faces with ten equivalent LiLi8Cd4 cuboctahedra. There are four shorter (2.92 Å) and four longer (3.01 Å) Li–Li bond lengths. All Li–Cd bond lengths are 3.01 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to eight equivalent Li and four equivalent Cd atoms. All Li–Cd bond lengths are 2.92 Å. Cd is bonded to twelve Li atoms to form CdLi12 cuboctahedra that share corners with four equivalent CdLi12 cuboctahedra, edges with eight equivalent CdLi12 cuboctahedra, edges with sixteen equivalent LiLi8Cd4 cuboctahedra, faces with four equivalent CdLi12 cuboctahedra, and faces with eight equivalent LiLi8Cd4 cuboctahedra.
DOI: 10.17188/1314913
title: Materials Data on Mo3I by Materials Project

description: Mo3I is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four equivalent Mo and four equivalent I atoms to form a mixture of distorted face, edge, and corner-sharing MoMo4I4 tetrahedra. All Mo–Mo bond lengths are 2.83 Å. All Mo–I bond lengths are 2.83 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to eight equivalent Mo and six equivalent I atoms. All Mo–I bond lengths are 3.27 Å. I is bonded in a distorted body-centered cubic geometry to fourteen Mo atoms.
DOI: 10.17188/1314914
title: Materials Data on LiAl3 by Materials Project

description: Al3Li is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Al atoms to form LiAl12 cuboctahedra that share corners with four equivalent LiAl12 cuboctahedra, edges with eight equivalent LiAl12 cuboctahedra, edges with sixteen equivalent AlLi4Al8 cuboctahedra, faces with four equivalent LiAl12 cuboctahedra, and faces with eight equivalent AlLi4Al8 cuboctahedra. There are four shorter (2.83 Å) and eight longer (2.86 Å) Li–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Li and eight Al atoms to form distorted AlLi4Al8 cuboctahedra that share corners with twelve equivalent AlLi4Al8 cuboctahedra, edges with eight equivalent LiAl12 cuboctahedra, edges with eight equivalent AlLi4Al8 cuboctahedra, faces with four equivalent LiAl12 cuboctahedra, and faces with ten equivalent AlLi4Al8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Al atoms.
DOI: 10.17188/1314915
title: Materials Data on LiAu3 by Materials Project

description: LiAu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to twelve Au+0.33- atoms to form a mixture of corner, edge, and face-sharing LiAu12 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.91 Å) Li–Au bond lengths. There are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to four equivalent Li1+ atoms to form a mixture of distorted corner and edge-sharing AuLi4 cuboctahedra. In the second Au+0.33- site, Au+0.33- is bonded in a square co-planar geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1314916
title: Materials Data on Mo3H by Materials Project

description: Mo3H crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to eight Mo atoms. There are four shorter (2.51 Å) and four longer (2.82 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to eight equivalent Mo and four equivalent H atoms to form a mixture of distorted corner, edge, and face-sharing MoMo8H4 cuboctahedra. All Mo–H bond lengths are 2.51 Å. H is bonded in a square co-planar geometry to four equivalent Mo atoms.
DOI: 10.17188/1314917
title: Materials Data on PrNbO3 by Materials Project

description: PrNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Pr–O bond lengths are 2.89 Å. Nb3+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Nb3+ atoms.
DOI: 10.17188/1314918
title: Materials Data on PrMgTl2 by Materials Project

description: MgPrTl2 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 Tl atoms. All Mg–Tl bond lengths are 3.30 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pr atoms.
DOI: 10.17188/1314919
title: Materials Data on PrSmTl2 by Materials Project

description: SmPrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.38 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.38 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pr atoms.
DOI: 10.17188/1314920
title: Materials Data on HfRu3 by Materials Project

description: HfRu3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Ru atoms to form a mixture of face and corner-sharing HfRu12 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.83 Å) Hf–Ru bond lengths. Ru is bonded in a distorted see-saw-like geometry to four equivalent Hf atoms.
DOI: 10.17188/1314921
title: Materials Data on Ge3Ir2Se3 by Materials Project

description: Ir2Ge3Se3 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Ge and three equivalent Se atoms to form IrGe3Se3 octahedra that share corners with six equivalent IrGe3Se3 octahedra, corners with six equivalent GeIr2Se2 tetrahedra, and corners with six equivalent SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Ir–Ge bond lengths are 2.44 Å. All Ir–Se bond lengths are 2.52 Å. In the second Ir site, Ir is bonded to three Ge and three Se atoms to form IrGe3Se3 octahedra that share corners with six IrGe3Se3 octahedra, corners with six GeIr2Se2 tetrahedra, and corners with six SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are two shorter (2.42 Å) and one longer (2.44 Å) Ir–Ge bond lengths. There are a spread of Ir–Se bond distances ranging from 2.52–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Ir and two equivalent Se atoms to form distorted GeIr2Se2 tetrahedra that share corners with four IrGe3Se3 octahedra, corners with four GeIr2Se2 tetrahedra, corners with six SeGe2Ir2 tetrahedra, and an edgeedge with one GeIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.56 Å) and one longer (2.74 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Ir and two equivalent Se atoms to form distorted GeIr2Se2 tetrahedra that share corners with four equivalent IrGe3Se3 octahedra, corners with four GeIr2Se2 tetrahedra, corners with six SeGe2Ir2 tetrahedra, and an edgeedge with one GeIr2Se2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.56 Å) and one longer (2.75 Å) Ge–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Ir and two equivalent Ge atoms to form SeGe2Ir2 tetrahedra that share corners with four IrGe3Se3 octahedra, corners with four SeGe2Ir2 tetrahedra, corners with six GeIr2Se2 tetrahedra, and an edgeedge with one SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. In the second Se site, Se is bonded to two Ir and two equivalent Ge atoms to form SeGe2Ir2 tetrahedra that share corners with four equivalent IrGe3Se3 octahedra, corners with four SeGe2Ir2 tetrahedra, corners with six GeIr2Se2 tetrahedra, and an edgeedge with one SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°.
DOI: 10.17188/1314922
title: Materials Data on Li3Ca by Materials Project

description: Li3Ca is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ca atoms. All Li–Li bond lengths are 3.24 Å. All Li–Ca bond lengths are 3.24 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. Ca is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1314923
title: Materials Data on PrLuIn2 by Materials Project

description: LuPrIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Lu–In bond lengths are 3.29 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pr–In bond lengths are 3.29 Å. In is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Pr atoms.
DOI: 10.17188/1314924
title: Materials Data on NdHoIn2 by Materials Project

description: HoNdIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ho–In bond lengths are 3.30 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Nd–In bond lengths are 3.30 Å. In is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Nd atoms.
DOI: 10.17188/1314925
title: Materials Data on KNaMo(OF2)2 by Materials Project

description: KNaMo(OF2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- and eight equivalent F1- atoms to form KO4F8 cuboctahedra that share corners with four equivalent KO4F8 cuboctahedra, faces with four equivalent KO4F8 cuboctahedra, faces with four equivalent NaO2F4 octahedra, and faces with four equivalent MoO2F4 octahedra. All K–O bond lengths are 3.05 Å. All K–F bond lengths are 2.95 Å. Na1+ is bonded to two O2- and four equivalent F1- atoms to form NaO2F4 octahedra that share corners with six equivalent MoO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.30 Å) and one longer (2.54 Å) Na–O bond lengths. All Na–F bond lengths are 2.34 Å. Mo6+ is bonded to two O2- and four equivalent F1- atoms to form MoO2F4 octahedra that share corners with six equivalent NaO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is one shorter (1.77 Å) and one longer (1.85 Å) Mo–O bond length. All Mo–F bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Na1+, and one Mo6+ atom. F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one Mo6+ atom.
DOI: 10.17188/1314926
title: Materials Data on PrLuMg2 by Materials Project

description: Mg2LuPr 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 Lu and four equivalent Pr atoms. All Mg–Lu bond lengths are 3.31 Å. All Mg–Pr bond lengths are 3.31 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Pr atoms. All Lu–Pr bond lengths are 3.82 Å. Pr is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Lu atoms.
DOI: 10.17188/1314927
title: Materials Data on NaLiO3 by Materials Project

description: NaLiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Na–O bond lengths are 2.71 Å. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.92 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Li atoms.
DOI: 10.17188/1314928
title: Materials Data on NaLa3 by Materials Project

description: NaLa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent La atoms to form NaLa12 cuboctahedra that share corners with twelve equivalent NaLa12 cuboctahedra, edges with twenty-four equivalent LaNa4La8 cuboctahedra, faces with six equivalent NaLa12 cuboctahedra, and faces with twelve equivalent LaNa4La8 cuboctahedra. All Na–La bond lengths are 3.72 Å. La is bonded to four equivalent Na and eight equivalent La atoms to form LaNa4La8 cuboctahedra that share corners with twelve equivalent LaNa4La8 cuboctahedra, edges with eight equivalent NaLa12 cuboctahedra, edges with sixteen equivalent LaNa4La8 cuboctahedra, faces with four equivalent NaLa12 cuboctahedra, and faces with fourteen equivalent LaNa4La8 cuboctahedra. All La–La bond lengths are 3.72 Å.
DOI: 10.17188/1314929
title: Materials Data on NaLi2Pb by Materials Project

description: NaLi2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Pb atoms. All Na–Li bond lengths are 3.05 Å. All Na–Pb bond lengths are 3.52 Å. Li is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Pb atoms. All Li–Pb bond lengths are 3.05 Å. Pb is bonded in a distorted body-centered cubic geometry to six equivalent Na and eight equivalent Li atoms.
DOI: 10.17188/1314930
title: Materials Data on V6Si5 by Materials Project

description: V6Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six Si+2.40- atoms. Both V–V bond lengths are 2.42 Å. There are a spread of V–Si bond distances ranging from 2.44–2.56 Å. In the second V2+ site, V2+ is bonded to seven Si+2.40- atoms to form a mixture of corner, edge, and face-sharing VSi7 pentagonal bipyramids. There are a spread of V–Si bond distances ranging from 2.55–2.75 Å. In the third V2+ site, V2+ is bonded to seven Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing VSi7 pentagonal bipyramids. There are a spread of V–Si bond distances ranging from 2.37–2.69 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to eight V2+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine V2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven V2+ and three equivalent Si+2.40- atoms. There are one shorter (2.44 Å) and two longer (2.77 Å) Si–Si bond lengths.
DOI: 10.17188/1314931
title: Materials Data on BaTb2PdO5 by Materials Project

description: BaTb2PdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.97 Å) and eight longer (2.98 Å) Ba–O bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.53 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tb3+ atoms to form distorted corner-sharing OBa2Tb4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Tb3+, and one Pd2+ atom.
DOI: 10.17188/1314932
title: Materials Data on NdTmMg2 by Materials Project

description: Mg2TmNd 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 Tm and four equivalent Nd atoms. All Mg–Tm bond lengths are 3.31 Å. All Mg–Nd bond lengths are 3.31 Å. Tm is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Nd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1314933
title: Materials Data on Li3Cr by Materials Project

description: Li3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Cr atoms to form distorted LiLi8Cr4 cuboctahedra that share corners with twelve equivalent LiLi8Cr4 cuboctahedra, edges with eight equivalent CrLi12 cuboctahedra, edges with sixteen equivalent LiLi8Cr4 cuboctahedra, faces with four equivalent CrLi12 cuboctahedra, and faces with fourteen equivalent LiLi8Cr4 cuboctahedra. All Li–Li bond lengths are 2.95 Å. All Li–Cr bond lengths are 2.95 Å. Cr is bonded to twelve equivalent Li atoms to form CrLi12 cuboctahedra that share corners with twelve equivalent CrLi12 cuboctahedra, edges with twenty-four equivalent LiLi8Cr4 cuboctahedra, faces with six equivalent CrLi12 cuboctahedra, and faces with twelve equivalent LiLi8Cr4 cuboctahedra.
DOI: 10.17188/1314934
title: Materials Data on Li3Co by Materials Project

description: Li3Co is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Co atoms to form a mixture of distorted edge and corner-sharing LiCo4 cuboctahedra. All Li–Co bond lengths are 2.72 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to four equivalent Co atoms. All Li–Co bond lengths are 2.70 Å. Co is bonded to twelve Li atoms to form a mixture of face, edge, and corner-sharing CoLi12 cuboctahedra.
DOI: 10.17188/1314935
title: Materials Data on Li3Ga by Materials Project

description: Li3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing LiLi4Ga4 tetrahedra. All Li–Li bond lengths are 2.75 Å. All Li–Ga bond lengths are 2.75 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ga atoms. All Li–Ga bond lengths are 3.17 Å. Ga is bonded in a body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1314936
title: Materials Data on Li3Ga by Materials Project

description: Li3Ga is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Ga atoms to form distorted LiLi8Ga4 cuboctahedra that share corners with twelve equivalent LiLi8Ga4 cuboctahedra, edges with eight equivalent LiLi8Ga4 cuboctahedra, edges with eight equivalent GaLi12 cuboctahedra, faces with four equivalent GaLi12 cuboctahedra, and faces with ten equivalent LiLi8Ga4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.88 Å) Li–Li bond lengths. All Li–Ga bond lengths are 2.88 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent Ga atoms. All Li–Ga bond lengths are 2.76 Å. Ga is bonded to twelve Li atoms to form GaLi12 cuboctahedra that share corners with four equivalent GaLi12 cuboctahedra, edges with eight equivalent GaLi12 cuboctahedra, edges with sixteen equivalent LiLi8Ga4 cuboctahedra, faces with four equivalent GaLi12 cuboctahedra, and faces with eight equivalent LiLi8Ga4 cuboctahedra.
DOI: 10.17188/1314937
title: Materials Data on Ho3Zr by Materials Project

description: Ho3Zr crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Zr atoms to form HoHo8Zr4 cuboctahedra that share corners with twelve equivalent HoHo8Zr4 cuboctahedra, edges with eight equivalent ZrHo12 cuboctahedra, edges with sixteen HoHo8Zr4 cuboctahedra, faces with four equivalent ZrHo12 cuboctahedra, and faces with fourteen HoHo8Zr4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.44 Å) Ho–Ho bond lengths. All Ho–Zr bond lengths are 3.43 Å. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Zr atoms to form HoHo8Zr4 cuboctahedra that share corners with four equivalent HoHo8Zr4 cuboctahedra, corners with eight equivalent ZrHo12 cuboctahedra, edges with twenty-four HoHo8Zr4 cuboctahedra, faces with six equivalent ZrHo12 cuboctahedra, and faces with twelve HoHo8Zr4 cuboctahedra. All Ho–Zr bond lengths are 3.44 Å. Zr is bonded to twelve Ho atoms to form ZrHo12 cuboctahedra that share corners with four equivalent ZrHo12 cuboctahedra, corners with eight equivalent HoHo8Zr4 cuboctahedra, edges with eight equivalent ZrHo12 cuboctahedra, edges with sixteen equivalent HoHo8Zr4 cuboctahedra, faces with four equivalent ZrHo12 cuboctahedra, and faces with fourteen HoHo8Zr4 cuboctahedra.
DOI: 10.17188/1314938
title: Materials Data on PrHoMg2 by Materials Project

description: Mg2HoPr 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 Ho and four equivalent Pr atoms. All Mg–Ho bond lengths are 3.33 Å. All Mg–Pr bond lengths are 3.33 Å. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Pr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.