cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316252
title: Materials Data on Zn3Rh by Materials Project

description: RhZn3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh is bonded to twelve equivalent Zn atoms to form RhZn12 cuboctahedra that share corners with six equivalent RhZn12 cuboctahedra, corners with twelve equivalent ZnZn8Rh4 cuboctahedra, edges with eighteen equivalent ZnZn8Rh4 cuboctahedra, faces with eight equivalent RhZn12 cuboctahedra, and faces with twelve equivalent ZnZn8Rh4 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.72 Å) Rh–Zn bond lengths. Zn is bonded to four equivalent Rh and eight equivalent Zn atoms to form distorted ZnZn8Rh4 cuboctahedra that share corners with four equivalent RhZn12 cuboctahedra, corners with fourteen equivalent ZnZn8Rh4 cuboctahedra, edges with six equivalent RhZn12 cuboctahedra, edges with twelve equivalent ZnZn8Rh4 cuboctahedra, faces with four equivalent RhZn12 cuboctahedra, and faces with sixteen equivalent ZnZn8Rh4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.75 Å.
DOI: 10.17188/1316253
title: Materials Data on TmHfIr2 by Materials Project

description: TmHfIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Tm–Ir bond lengths are 2.89 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.89 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Hf atoms.
DOI: 10.17188/1316254
title: Materials Data on TmGePd by Materials Project

description: TmPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.11 Å) Tm–Pd bond lengths. There are four shorter (3.07 Å) and two longer (3.18 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tm–Pd bond distances ranging from 2.92–3.21 Å. There are a spread of Tm–Ge bond distances ranging from 3.03–3.26 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.18 Å) and four longer (3.24 Å) Tm–Pd bond lengths. There are two shorter (2.96 Å) and four longer (3.00 Å) Tm–Ge bond lengths. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tm–Pd bond distances ranging from 3.04–3.11 Å. There are a spread of Tm–Ge bond distances ranging from 3.07–3.25 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Tm, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.01 Å. There are two shorter (2.55 Å) and one longer (2.57 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.87 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.73 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tm and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tm and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Tm, three Pd, and one Ge atom. The Ge–Ge bond length is 2.70 Å.
DOI: 10.17188/1316255
title: Materials Data on TiOs3 by Materials Project

description: TiOs3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent Os+1.33- atoms to form TiOs12 cuboctahedra that share corners with twelve equivalent TiOs12 cuboctahedra, edges with twenty-four equivalent OsTi4Os8 cuboctahedra, faces with six equivalent TiOs12 cuboctahedra, and faces with twelve equivalent OsTi4Os8 cuboctahedra. All Ti–Os bond lengths are 2.75 Å. Os+1.33- is bonded to four equivalent Ti4+ and eight equivalent Os+1.33- atoms to form distorted OsTi4Os8 cuboctahedra that share corners with twelve equivalent OsTi4Os8 cuboctahedra, edges with eight equivalent TiOs12 cuboctahedra, edges with sixteen equivalent OsTi4Os8 cuboctahedra, faces with four equivalent TiOs12 cuboctahedra, and faces with fourteen equivalent OsTi4Os8 cuboctahedra. All Os–Os bond lengths are 2.75 Å.
DOI: 10.17188/1316256
title: Materials Data on TiP3 by Materials Project

description: TiP3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti2+ is bonded to twelve P+0.67- atoms to form a mixture of edge, face, and corner-sharing TiP12 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.86 Å) Ti–P bond lengths. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 12-coordinate geometry to four equivalent Ti2+ and four equivalent P+0.67- atoms. All P–P bond lengths are 2.57 Å. In the second P+0.67- site, P+0.67- is bonded in a square co-planar geometry to four equivalent Ti2+ atoms.
DOI: 10.17188/1316257
title: Materials Data on YB4Os by Materials Project

description: YOsB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Y–B bond distances ranging from 2.65–2.78 Å. Os3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.26–2.42 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Os3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.75–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.85 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Os3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Y3+, four equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.72 Å.
DOI: 10.17188/1316258
title: Materials Data on YbDyPd2 by Materials Project

description: YbDyPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 3.01 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Dy–Pd bond lengths are 3.01 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Dy atoms.
DOI: 10.17188/1316259
title: Materials Data on Tb3Er by Materials Project

description: ErTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Tb atoms to form ErTb12 cuboctahedra that share corners with four equivalent ErTb12 cuboctahedra, corners with eight equivalent TbTb8Er4 cuboctahedra, edges with eight equivalent ErTb12 cuboctahedra, edges with sixteen equivalent TbTb8Er4 cuboctahedra, faces with four equivalent ErTb12 cuboctahedra, and faces with fourteen TbTb8Er4 cuboctahedra. All Er–Tb bond lengths are 3.55 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Er and eight Tb atoms to form TbTb8Er4 cuboctahedra that share corners with twelve equivalent TbTb8Er4 cuboctahedra, edges with eight equivalent ErTb12 cuboctahedra, edges with sixteen TbTb8Er4 cuboctahedra, faces with four equivalent ErTb12 cuboctahedra, and faces with fourteen TbTb8Er4 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å. In the second Tb site, Tb is bonded to four equivalent Er and eight equivalent Tb atoms to form TbTb8Er4 cuboctahedra that share corners with four equivalent TbTb8Er4 cuboctahedra, corners with eight equivalent ErTb12 cuboctahedra, edges with twenty-four TbTb8Er4 cuboctahedra, faces with six equivalent ErTb12 cuboctahedra, and faces with twelve TbTb8Er4 cuboctahedra.
DOI: 10.17188/1316260
title: Materials Data on Yb2Nd2O5 by Materials Project

description: Yb2Nd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.58 Å. In the second Yb2+ site, Yb2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Yb–O bond lengths are 3.06 Å. Nd3+ is bonded to five O2- atoms to form distorted corner-sharing NdO5 trigonal bipyramids. There are four shorter (2.25 Å) and one longer (2.29 Å) Nd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Nd3+ atoms. In the second O2- site, O2- is bonded to four equivalent Yb2+ and two equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OYb4Nd2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316261
title: Materials Data on DyYIr2 by Materials Project

description: DyYIr2 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 Ir atoms. All Dy–Ir bond lengths are 2.98 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 2.98 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Y atoms.
DOI: 10.17188/1316262
title: Materials Data on TmScHg2 by Materials Project

description: TmScHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tm–Hg bond lengths are 3.12 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sc–Hg bond lengths are 3.12 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sc atoms.
DOI: 10.17188/1316263
title: Materials Data on KHo(CO3)2 by Materials Project

description: KHo(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.40 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.48 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, one Ho3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ho3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ho3+, and one C4+ atom.
DOI: 10.17188/1316264
title: Materials Data on Ti3Si by Materials Project

description: Ti3Si crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Si atoms. There are a spread of Ti–Si bond distances ranging from 2.59–2.67 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.62 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Si atoms. There are one shorter (2.59 Å) and one longer (2.65 Å) Ti–Si bond lengths. Si is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1316265
title: Materials Data on Sm3Hg by Materials Project

description: Sm3Hg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a distorted see-saw-like geometry to four equivalent Hg atoms. There are two shorter (3.37 Å) and two longer (3.52 Å) Sm–Hg bond lengths. Hg is bonded to twelve equivalent Sm atoms to form a mixture of face and corner-sharing HgSm12 cuboctahedra.
DOI: 10.17188/1316266
title: Materials Data on KYb(CO3)2 by Materials Project

description: KYb(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.32 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.59 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Yb3+, and one C4+ atom.
DOI: 10.17188/1316267
title: Materials Data on RbYbO3 by Materials Project

description: RbYbO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent YbO6 octahedra. All Rb–O bond lengths are 3.21 Å. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Yb atoms. In the second O site, O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Yb atoms.
DOI: 10.17188/1316268
title: Materials Data on KGd(CO3)2 by Materials Project

description: KGd(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.35 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.53 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Gd3+, and one C4+ atom.
DOI: 10.17188/1316269
title: Materials Data on YErRh2 by Materials Project

description: ErYRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Er–Rh bond lengths are 2.97 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Y–Rh bond lengths are 2.97 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Y atoms.
DOI: 10.17188/1316270
title: Materials Data on TmSi3 by Materials Project

description: TmSi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Si atoms to form a mixture of corner and face-sharing TmSi12 cuboctahedra. All Tm–Si bond lengths are 2.90 Å. Si is bonded in a square co-planar geometry to four equivalent Tm atoms.
DOI: 10.17188/1316271
title: Materials Data on TmThOs2 by Materials Project

description: ThTmOs2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Th–Os bond lengths are 3.01 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Os atoms. All Tm–Os bond lengths are 3.01 Å. Os is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Tm atoms.
DOI: 10.17188/1316272
title: Materials Data on TmThRu2 by Materials Project

description: ThTmRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Th–Ru bond lengths are 3.00 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Tm–Ru bond lengths are 3.00 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Tm atoms.
DOI: 10.17188/1316273
title: Materials Data on TiNbRu2 by Materials Project

description: TiNbRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.72 Å. Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.72 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Nb atoms.
DOI: 10.17188/1316274
title: Materials Data on Tl3BiCl6 by Materials Project

description: Tl3BiCl6 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Tl–Cl bond lengths are 3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.17–3.88 Å. Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. All Bi–Cl bond lengths are 2.73 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Tl1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four equivalent Tl1+ and one Bi3+ atom.
DOI: 10.17188/1316275
title: Materials Data on Tm3Mg by Materials Project

description: MgTm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Tm atoms to form MgTm12 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve equivalent TmTm8Mg4 cuboctahedra, edges with eighteen equivalent TmTm8Mg4 cuboctahedra, faces with eight equivalent MgTm12 cuboctahedra, and faces with twelve equivalent TmTm8Mg4 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.46 Å) Mg–Tm bond lengths. Tm is bonded to four equivalent Mg and eight equivalent Tm atoms to form TmTm8Mg4 cuboctahedra that share corners with four equivalent MgTm12 cuboctahedra, corners with fourteen equivalent TmTm8Mg4 cuboctahedra, edges with six equivalent MgTm12 cuboctahedra, edges with twelve equivalent TmTm8Mg4 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen equivalent TmTm8Mg4 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.41–3.50 Å.
DOI: 10.17188/1316276
title: Materials Data on YTlAg2 by Materials Project

description: YAg2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Y–Ag bond lengths are 3.07 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Tl atoms. All Ag–Tl bond lengths are 3.07 Å. Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1316277
title: Materials Data on YTmAl2 by Materials Project

description: TmYAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Tm–Al bond lengths are 3.10 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Y–Al bond lengths are 3.10 Å. Al is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Y atoms.
DOI: 10.17188/1316278
title: Materials Data on Yb2Mg by Materials Project

description: MgYb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven Yb atoms. Both Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Yb bond distances ranging from 3.46–3.69 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb10Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.77–3.94 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Mg and eight Yb atoms. There are one shorter (3.77 Å) and two longer (3.79 Å) Yb–Yb bond lengths.
DOI: 10.17188/1316279
title: Materials Data on UBiSb by Materials Project

description: UBiSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to four equivalent Bi and five equivalent Sb atoms. All U–Bi bond lengths are 3.40 Å. There are one shorter (3.12 Å) and four longer (3.17 Å) U–Sb bond lengths. Bi is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.13 Å. Sb is bonded to five equivalent U atoms to form a mixture of edge and corner-sharing SbU5 square pyramids.
DOI: 10.17188/1316280
title: Materials Data on Zn2CuIr by Materials Project

description: IrCuZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ir–Zn bond lengths are 2.61 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.61 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Cu atoms.