cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316224
title: Materials Data on TbAs3 by Materials Project

description: TbAs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded to twelve equivalent As1- atoms to form a mixture of distorted face and corner-sharing TbAs12 cuboctahedra. There are six shorter (3.01 Å) and six longer (3.19 Å) Tb–As bond lengths. As1- is bonded in a 6-coordinate geometry to four equivalent Tb3+ and two equivalent As1- atoms. Both As–As bond lengths are 2.67 Å.
DOI: 10.17188/1316225
title: Materials Data on YbErZn2 by Materials Project

description: YbErZn2 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 Zn atoms. All Yb–Zn bond lengths are 3.08 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Er–Zn bond lengths are 3.08 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Er atoms.
DOI: 10.17188/1316226
title: Materials Data on YbErHg2 by Materials Project

description: YbErHg2 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 Hg atoms. All Yb–Hg bond lengths are 3.21 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.21 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Er atoms.
DOI: 10.17188/1316227
title: Materials Data on Sm2(CuAs)3 by Materials Project

description: Sm2(CuAs)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sm–As bond distances ranging from 2.98–3.11 Å. In the second Sm3+ site, Sm3+ is bonded to six As3- atoms to form SmAs6 octahedra that share corners with nine CuAs4 tetrahedra, edges with four equivalent SmAs6 octahedra, edges with four CuAs4 tetrahedra, and a faceface with one CuAs4 tetrahedra. There are a spread of Sm–As bond distances ranging from 2.90–3.01 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share a cornercorner with one SmAs6 octahedra, corners with twelve CuAs4 tetrahedra, edges with two equivalent SmAs6 octahedra, and edges with three CuAs4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–As bond distances ranging from 2.48–2.55 Å. In the second Cu1+ site, Cu1+ is bonded to four As3- atoms to form distorted CuAs4 tetrahedra that share corners with three equivalent SmAs6 octahedra, corners with eight CuAs4 tetrahedra, edges with two equivalent SmAs6 octahedra, and edges with three CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of Cu–As bond distances ranging from 2.47–2.62 Å. In the third Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with five equivalent SmAs6 octahedra, corners with eight CuAs4 tetrahedra, edges with two equivalent CuAs4 tetrahedra, and a faceface with one SmAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–76°. There are a spread of Cu–As bond distances ranging from 2.45–2.51 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Sm3+ and four Cu1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three Sm3+ and six Cu1+ atoms. In the third As3- site, As3- is bonded to five Sm3+ and two Cu1+ atoms to form distorted edge-sharing AsSm5Cu2 pentagonal bipyramids.
DOI: 10.17188/1316228
title: Materials Data on YHoCu2 by Materials Project

description: HoYCu2 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 Cu atoms. All Ho–Cu bond lengths are 2.99 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Y–Cu bond lengths are 2.99 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Y atoms.
DOI: 10.17188/1316229
title: Materials Data on YbSmPd2 by Materials Project

description: YbSmPd2 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 3.06 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Sm–Pd bond lengths are 3.06 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Sm atoms.
DOI: 10.17188/1316230
title: Materials Data on YbPrRh2 by Materials Project

description: YbPrRh2 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 Rh atoms. All Yb–Rh bond lengths are 3.00 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Pr–Rh bond lengths are 3.00 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Pr atoms.
DOI: 10.17188/1316231
title: Materials Data on YbEr3 by Materials Project

description: YbEr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Er atoms to form YbEr12 cuboctahedra that share corners with four equivalent YbEr12 cuboctahedra, corners with eight equivalent ErYb4Er8 cuboctahedra, edges with eight equivalent YbEr12 cuboctahedra, edges with sixteen equivalent ErYb4Er8 cuboctahedra, faces with four equivalent YbEr12 cuboctahedra, and faces with fourteen ErYb4Er8 cuboctahedra. There are four shorter (3.55 Å) and eight longer (3.57 Å) Yb–Er bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Yb and eight Er atoms to form ErYb4Er8 cuboctahedra that share corners with twelve equivalent ErYb4Er8 cuboctahedra, edges with eight equivalent YbEr12 cuboctahedra, edges with sixteen ErYb4Er8 cuboctahedra, faces with four equivalent YbEr12 cuboctahedra, and faces with fourteen ErYb4Er8 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.57 Å) Er–Er bond lengths. In the second Er site, Er is bonded to four equivalent Yb and eight equivalent Er atoms to form ErYb4Er8 cuboctahedra that share corners with four equivalent ErYb4Er8 cuboctahedra, corners with eight equivalent YbEr12 cuboctahedra, edges with twenty-four ErYb4Er8 cuboctahedra, faces with six equivalent YbEr12 cuboctahedra, and faces with twelve ErYb4Er8 cuboctahedra.
DOI: 10.17188/1316232
title: Materials Data on TmLuTl2 by Materials Project

description: LuTmTl2 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 Tl atoms. All Lu–Tl bond lengths are 3.25 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tm–Tl bond lengths are 3.25 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Tm atoms.
DOI: 10.17188/1316233
title: Materials Data on YHo3 by Materials Project

description: Ho3Y is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Y atoms to form HoY4Ho8 cuboctahedra that share corners with twelve equivalent HoY4Ho8 cuboctahedra, edges with eight equivalent YHo12 cuboctahedra, edges with sixteen equivalent HoY4Ho8 cuboctahedra, faces with four equivalent YHo12 cuboctahedra, and faces with fourteen equivalent HoY4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.55 Å. All Ho–Y bond lengths are 3.55 Å. Y is bonded to twelve equivalent Ho atoms to form YHo12 cuboctahedra that share corners with twelve equivalent YHo12 cuboctahedra, edges with twenty-four equivalent HoY4Ho8 cuboctahedra, faces with six equivalent YHo12 cuboctahedra, and faces with twelve equivalent HoY4Ho8 cuboctahedra.
DOI: 10.17188/1316234
title: Materials Data on SnH8(NF3)2 (SG:164) 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: 10.17188/1316235
title: Materials Data on Th(CuSn)2 by Materials Project

description: Th(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.37 Å) and four longer (3.43 Å) Th–Cu bond lengths. There are four shorter (3.37 Å) and four longer (3.55 Å) Th–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.61 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Th and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Th and five Cu atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Cu atoms.
DOI: 10.17188/1316236
title: Materials Data on TiPd by Materials Project

description: TiPd is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to eight equivalent Pd atoms. There are a spread of Ti–Pd bond distances ranging from 2.74–2.89 Å. Pd is bonded in a 12-coordinate geometry to eight equivalent Ti atoms.
DOI: 10.17188/1316237
title: Materials Data on HfCoAs by Materials Project

description: HfCoAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to six equivalent Co and five equivalent As atoms. There are a spread of Hf–Co bond distances ranging from 2.83–3.07 Å. There are three shorter (2.72 Å) and two longer (2.75 Å) Hf–As bond lengths. Co is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Co, and four equivalent As atoms. Both Co–Co bond lengths are 2.78 Å. There are a spread of Co–As bond distances ranging from 2.39–2.47 Å. As is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Co atoms.
DOI: 10.17188/1316238
title: Materials Data on Sm2MgIrO6 by Materials Project

description: Sm2MgIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.75 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Ir–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Sm3+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Sm3+, and one Ir4+ atom. In the third O2- site, O2- is bonded to one Mg2+, two equivalent Sm3+, and one Ir4+ atom to form distorted corner-sharing OSm2MgIr trigonal pyramids.
DOI: 10.17188/1316239
title: Materials Data on SnAu3 by Materials Project

description: Au3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to eight Au1- and four equivalent Sn3+ atoms to form distorted AuSn4Au8 cuboctahedra that share corners with four equivalent SnAu12 cuboctahedra, corners with fourteen AuSn4Au8 cuboctahedra, edges with six equivalent SnAu12 cuboctahedra, edges with twelve AuSn4Au8 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.97–3.07 Å. There are two shorter (3.02 Å) and two longer (3.06 Å) Au–Sn bond lengths. In the second Au1- site, Au1- is bonded to eight Au1- and four equivalent Sn3+ atoms to form distorted AuSn4Au8 cuboctahedra that share corners with four equivalent SnAu12 cuboctahedra, corners with fourteen AuSn4Au8 cuboctahedra, edges with six equivalent SnAu12 cuboctahedra, edges with twelve AuSn4Au8 cuboctahedra, faces with four equivalent SnAu12 cuboctahedra, and faces with sixteen AuSn4Au8 cuboctahedra. Both Au–Au bond lengths are 3.03 Å. There are two shorter (3.02 Å) and two longer (3.06 Å) Au–Sn bond lengths. Sn3+ is bonded to twelve Au1- atoms to form SnAu12 cuboctahedra that share corners with six equivalent SnAu12 cuboctahedra, corners with twelve AuSn4Au8 cuboctahedra, edges with eighteen AuSn4Au8 cuboctahedra, faces with eight equivalent SnAu12 cuboctahedra, and faces with twelve AuSn4Au8 cuboctahedra.
DOI: 10.17188/1316240
title: Materials Data on Th(NiSn)2 by Materials Project

description: Th(NiSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ni and eight Sn atoms. There are four shorter (3.25 Å) and four longer (3.44 Å) Th–Ni bond lengths. There are four shorter (3.33 Å) and four longer (3.49 Å) Th–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Th and five Sn atoms. There are one shorter (2.49 Å) and four longer (2.57 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Th and five Ni atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ni atoms.
DOI: 10.17188/1316241
title: Materials Data on Th2ZnTc by Materials Project

description: Th2TcZn 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 four equivalent Tc and four equivalent Zn atoms. All Th–Tc bond lengths are 3.13 Å. All Th–Zn bond lengths are 3.13 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Th atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Th atoms.
DOI: 10.17188/1316242
title: Materials Data on RbYb3 by Materials Project

description: RbYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Yb atoms to form RbYb12 cuboctahedra that share corners with four equivalent RbYb12 cuboctahedra, corners with eight equivalent YbRb4Yb8 cuboctahedra, edges with eight equivalent RbYb12 cuboctahedra, edges with sixteen equivalent YbRb4Yb8 cuboctahedra, faces with four equivalent RbYb12 cuboctahedra, and faces with fourteen YbRb4Yb8 cuboctahedra. All Rb–Yb bond lengths are 4.12 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Rb and eight Yb atoms to form YbRb4Yb8 cuboctahedra that share corners with twelve equivalent YbRb4Yb8 cuboctahedra, edges with eight equivalent RbYb12 cuboctahedra, edges with sixteen YbRb4Yb8 cuboctahedra, faces with four equivalent RbYb12 cuboctahedra, and faces with fourteen YbRb4Yb8 cuboctahedra. All Yb–Yb bond lengths are 4.12 Å. In the second Yb site, Yb is bonded to four equivalent Rb and eight equivalent Yb atoms to form YbRb4Yb8 cuboctahedra that share corners with four equivalent YbRb4Yb8 cuboctahedra, corners with eight equivalent RbYb12 cuboctahedra, edges with twenty-four YbRb4Yb8 cuboctahedra, faces with six equivalent RbYb12 cuboctahedra, and faces with twelve YbRb4Yb8 cuboctahedra.
DOI: 10.17188/1316243
title: Materials Data on NaYb3 by Materials Project

description: NaYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Na–Yb bond lengths are 3.75 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Yb atoms. All Yb–Yb bond lengths are 3.75 Å. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1316244
title: Materials Data on LiYb3 by Materials Project

description: LiYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Li–Yb bond lengths are 3.64 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Yb atoms. All Yb–Yb bond lengths are 3.64 Å. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1316245
title: Materials Data on BaSrYb2 by Materials Project

description: BaSrYb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Ba–Yb bond lengths are 4.00 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Sr–Yb bond lengths are 4.00 Å. Yb is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms.
DOI: 10.17188/1316246
title: Materials Data on YbOs3 by Materials Project

description: YbOs3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded to twelve Os1- atoms to form distorted YbOs12 cuboctahedra that share corners with four equivalent YbOs12 cuboctahedra, corners with eight equivalent OsYb4Os8 cuboctahedra, corners with sixteen equivalent OsYb4Os4 tetrahedra, edges with eight equivalent YbOs12 cuboctahedra, edges with eight equivalent OsYb4Os4 tetrahedra, faces with four equivalent YbOs12 cuboctahedra, and faces with six equivalent OsYb4Os8 cuboctahedra. There are eight shorter (2.75 Å) and four longer (3.02 Å) Yb–Os bond lengths. There are two inequivalent Os1- sites. In the first Os1- site, Os1- is bonded to four equivalent Yb3+ and four equivalent Os1- atoms to form distorted OsYb4Os4 tetrahedra that share corners with eight equivalent YbOs12 cuboctahedra, corners with eight equivalent OsYb4Os8 cuboctahedra, corners with eight equivalent OsYb4Os4 tetrahedra, edges with four equivalent YbOs12 cuboctahedra, edges with four equivalent OsYb4Os8 cuboctahedra, edges with twelve equivalent OsYb4Os4 tetrahedra, and faces with six equivalent OsYb4Os4 tetrahedra. All Os–Os bond lengths are 2.75 Å. In the second Os1- site, Os1- is bonded to four equivalent Yb3+ and eight equivalent Os1- atoms to form distorted OsYb4Os8 cuboctahedra that share corners with four equivalent OsYb4Os8 cuboctahedra, corners with eight equivalent YbOs12 cuboctahedra, corners with sixteen equivalent OsYb4Os4 tetrahedra, edges with eight equivalent OsYb4Os8 cuboctahedra, edges with eight equivalent OsYb4Os4 tetrahedra, faces with four equivalent OsYb4Os8 cuboctahedra, and faces with six equivalent YbOs12 cuboctahedra.
DOI: 10.17188/1316247
title: Materials Data on Ti2H4Pd by Materials Project

description: Ti2PdH4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight H atoms. There are four shorter (1.94 Å) and four longer (2.10 Å) Ti–H bond lengths. Pd is bonded in a linear geometry to two equivalent H atoms. Both Pd–H bond lengths are 1.75 Å. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Ti and one Pd atom to form HTi4Pd square pyramids that share corners with five equivalent HTi4Pd square pyramids, corners with eight equivalent HTi4 tetrahedra, edges with four equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti atoms to form HTi4 tetrahedra that share corners with eight equivalent HTi4Pd square pyramids, corners with four equivalent HTi4 tetrahedra, edges with four equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra.
DOI: 10.17188/1316248
title: Materials Data on TiI by Materials Project

description: TiI crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent I atoms. There are three shorter (2.76 Å) and one longer (2.80 Å) Ti–I bond lengths. I is bonded in a 4-coordinate geometry to four equivalent Ti atoms.
DOI: 10.17188/1316249
title: Materials Data on Tm6Al7Cu16 by Materials Project

description: Tm6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.94 Å) and four longer (3.01 Å) Tm–Cu bond lengths. All Tm–Al bond lengths are 3.09 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tm, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.67 Å. All Cu–Al bond lengths are 2.49 Å. In the second Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Tm, three equivalent Cu, and four Al atoms. There are one shorter (2.55 Å) and three longer (2.67 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Tm and eight Cu atoms to form a mixture of distorted face and corner-sharing AlTm4Cu8 cuboctahedra. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1316250
title: Materials Data on TmLuZn2 by Materials Project

description: LuTmZn2 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 Zn atoms. All Lu–Zn bond lengths are 3.03 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Tm–Zn bond lengths are 3.03 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Tm atoms.
DOI: 10.17188/1316251
title: Materials Data on YbDyHg2 by Materials Project

description: YbDyHg2 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 Hg atoms. All Yb–Hg bond lengths are 3.23 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Dy–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Dy atoms.