cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274620
title: Materials Data on Yb3(Ga2Ge3)2 by Materials Project

description: Yb3(Ga2Ge3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Ga and seven Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.23–3.52 Å. There are a spread of Yb–Ge bond distances ranging from 2.98–3.47 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to two equivalent Ga and seven Ge atoms. Both Yb–Ga bond lengths are 3.20 Å. There are a spread of Yb–Ge bond distances ranging from 2.90–3.35 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to five Ga and seven Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.00–3.47 Å. There are a spread of Yb–Ge bond distances ranging from 3.12–3.27 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three Yb and four Ge atoms. There are three shorter (2.51 Å) and one longer (2.57 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded to two equivalent Yb and four Ge atoms to form distorted edge-sharing GaYb2Ge4 tetrahedra. There are three shorter (2.53 Å) and one longer (2.58 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Ge atoms. All Ga–Ge bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Ge atoms. There are two shorter (2.54 Å) and two longer (2.62 Å) Ga–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two Ga, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, three Ga, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Yb, two equivalent Ga, and one Ge atom. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Yb, three Ga, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb and four Ga atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Yb, two Ga, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å.
DOI: 10.17188/1274621
title: Materials Data on TiCr2 by Materials Project

description: TiCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. There are one shorter (2.96 Å) and three longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.83–2.86 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and nine longer (2.85 Å) Ti–Cr bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. The Ti–Ti bond length is 2.96 Å. There are a spread of Ti–Cr bond distances ranging from 2.83–2.86 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Cr atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and nine longer (2.85 Å) Ti–Cr bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.38–2.48 Å. In the third Cr site, Cr is bonded to six Ti and six Cr atoms to form a mixture of edge, face, and corner-sharing CrTi6Cr6 cuboctahedra.
DOI: 10.17188/1274622
title: Materials Data on Y3CuSiSe7 by Materials Project

description: Y3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.31 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom.
DOI: 10.17188/1274623
title: Materials Data on RbC8 by Materials Project

description: RbC8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to twelve C+0.12- atoms to form edge-sharing RbC12 cuboctahedra. There are eight shorter (3.21 Å) and four longer (3.23 Å) Rb–C bond lengths. There are two inequivalent C+0.12- sites. In the first C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and three C+0.12- atoms. There is one shorter (1.43 Å) and two longer (1.44 Å) C–C bond length. In the second C+0.12- site, C+0.12- is bonded in a distorted trigonal planar geometry to one Rb1+ and three C+0.12- atoms. The C–C bond length is 1.44 Å.
DOI: 10.17188/1274624
title: Materials Data on K9InSe7 by Materials Project

description: K9InSe7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.49 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded to four Se+1.71- atoms to form KSe4 tetrahedra that share a cornercorner with one KSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and an edgeedge with one KSe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.22–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.92 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.81 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.49 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.53 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.68 Å. In the ninth K1+ site, K1+ is bonded to six Se+1.71- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, a cornercorner with one KSe4 tetrahedra, and corners with two equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of K–Se bond distances ranging from 3.33–3.55 Å. In3+ is bonded to four Se+1.71- atoms to form InSe4 tetrahedra that share corners with two equivalent KSe6 octahedra and corners with three equivalent KSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of In–Se bond distances ranging from 2.62–2.64 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom. The Se–Se bond length is 2.47 Å. In the second Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to eight K1+ atoms. In the third Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fifth Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom.
DOI: 10.17188/1274625
title: Materials Data on Ta3Si by Materials Project

description: Ta3Si crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.71 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Si atoms. There are one shorter (2.60 Å) and one longer (2.66 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three equivalent Si atoms. There are a spread of Ta–Si bond distances ranging from 2.58–2.85 Å. Si is bonded in a 9-coordinate geometry to nine Ta atoms.
DOI: 10.17188/1274626
title: Materials Data on FeSe2NCl6 by Materials Project

description: (FeCl4)2N2(SeCl)4 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight chloroselenurane molecules, and four tetrachloroiron molecules.
DOI: 10.17188/1274627
title: Materials Data on PrAg2 by Materials Project

description: Ag2Pr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Ag atoms to form a mixture of edge and face-sharing PrAg12 cuboctahedra. All Pr–Ag bond lengths are 3.33 Å. Ag is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ag atoms. All Ag–Ag bond lengths are 2.80 Å.
DOI: 10.17188/1274628
title: Materials Data on In7Pd3 by Materials Project

description: In7Pd3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pd is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.82 Å) and four longer (2.84 Å) Pd–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 3-coordinate geometry to three equivalent Pd atoms.
DOI: 10.17188/1274629
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.
DOI: 10.17188/1274630
title: Materials Data on CuH8C2(N6Cl)2 by Materials Project

description: CuC2H8(N6Cl)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuC2H8(N6Cl)2 clusters. Cu2+ is bonded in a distorted square co-planar geometry to two equivalent N+1.33- and two equivalent Cl1- atoms. Both Cu–N bond lengths are 1.98 Å. Both Cu–Cl bond lengths are 2.34 Å. C4+ is bonded in a trigonal planar geometry to three N+1.33- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a distorted trigonal planar geometry to one C4+ and two N+1.33- atoms. There is one shorter (1.37 Å) and one longer (1.39 Å) N–N bond length. In the second N+1.33- site, N+1.33- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one N+1.33- atom. The N–N bond length is 1.36 Å. In the third N+1.33- site, N+1.33- is bonded in a water-like geometry to one N+1.33- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. The N–N bond length is 1.29 Å. In the fifth N+1.33- site, N+1.33- is bonded in a water-like geometry to two N+1.33- atoms. In the sixth N+1.33- site, N+1.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.33- atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1274631
title: Materials Data on BaCl2 by Materials Project

description: BaCl2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.21 Å. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra.
DOI: 10.17188/1274632
title: Materials Data on FeAg3(CN)6 by Materials Project

description: Fe(Ag(CN)2)3 crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one iron molecule and three Ag(CN)2 clusters. In each Ag(CN)2 cluster, Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.04 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Ag1+ and one C2+ atom.
DOI: 10.17188/1274633
title: Materials Data on RbAuI3 by Materials Project

description: RbAuI3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.16 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.70 Å) and two longer (3.72 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.62 Å) and four longer (3.37 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Au2+ atoms. In the second I1- site, I1- is bonded to three equivalent Rb1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing IRb3Au2 square pyramids.
DOI: 10.17188/1274634
title: Materials Data on DyFe2SiC by Materials Project

description: DyFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Dy–Si bond lengths. All Dy–C bond lengths are 2.58 Å. Fe+2.50+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.36 Å) and one longer (2.37 Å) Fe–Si bond lengths. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Dy3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent Dy3+ and two equivalent Fe+2.50+ atoms to form a mixture of edge and corner-sharing CDy4Fe2 octahedra. The corner-sharing octahedral tilt angles are 23°.
DOI: 10.17188/1274635
title: Materials Data on Cs2NaTbCl6 by Materials Project

description: Cs2NaTbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent TbCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.81 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.66 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Tb3+ atom.
DOI: 10.17188/1274636
title: Materials Data on V5Si3 by Materials Project

description: V5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing VSi6 pentagonal pyramids. There are a spread of V–Si bond distances ranging from 2.49–2.72 Å. In the second V+2.40+ site, V+2.40+ is bonded in a distorted hexagonal planar geometry to two equivalent V+2.40+ and four equivalent Si4- atoms. Both V–V bond lengths are 2.36 Å. All V–Si bond lengths are 2.51 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten V+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent V+2.40+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.36 Å.
DOI: 10.17188/1274637
title: Materials Data on YbGeIr by Materials Project

description: YbIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to four equivalent Ir and five equivalent Ge atoms. There are three shorter (3.02 Å) and one longer (3.07 Å) Yb–Ir bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.00–3.09 Å. Ir is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. There are one shorter (2.54 Å) and three longer (2.55 Å) Ir–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent Yb and four equivalent Ir atoms.
DOI: 10.17188/1274638
title: Materials Data on Y(SiRu)2 by Materials Project

description: YRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.22 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.38 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1274639
title: Materials Data on Mg8BPt4 by Materials Project

description: Mg8Pt4B crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Pt atoms. There are two shorter (2.70 Å) and two longer (3.02 Å) Mg–Pt bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six equivalent Pt and two equivalent B atoms. All Mg–Pt bond lengths are 2.80 Å. Both Mg–B bond lengths are 2.67 Å. Pt is bonded in a 10-coordinate geometry to nine Mg and one B atom. The Pt–B bond length is 2.12 Å. B is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pt atoms.
DOI: 10.17188/1274640
title: Materials Data on La16Al13 by Materials Project

description: La16Al13 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of La–Al bond distances ranging from 3.26–3.57 Å. In the second La site, La is bonded in a 5-coordinate geometry to six Al atoms. There are a spread of La–Al bond distances ranging from 3.32–3.63 Å. In the third La site, La is bonded in a 6-coordinate geometry to seven Al atoms. There are a spread of La–Al bond distances ranging from 3.29–3.79 Å. In the fourth La site, La is bonded in a 1-coordinate geometry to nine Al atoms. There are a spread of La–Al bond distances ranging from 3.20–3.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to nine La and three equivalent Al atoms to form face-sharing AlLa9Al3 cuboctahedra. All Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to eight La and two Al atoms. The Al–Al bond length is 2.67 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eleven La atoms.
DOI: 10.17188/1274641
title: Materials Data on TmAlRh by Materials Project

description: TmRhAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Tm–Rh bond distances ranging from 2.86–2.95 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Al atoms. There are a spread of Rh–Al bond distances ranging from 2.59–2.67 Å. Al is bonded to four equivalent Rh atoms to form a mixture of distorted edge and corner-sharing AlRh4 tetrahedra.
DOI: 10.17188/1274642
title: Materials Data on Er5BiAu2 by Materials Project

description: Er5Au2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted trigonal planar geometry to one Au and two equivalent Bi atoms. The Er–Au bond length is 2.87 Å. Both Er–Bi bond lengths are 3.14 Å. In the second Er site, Er is bonded in a square co-planar geometry to four equivalent Au atoms. All Er–Au bond lengths are 2.91 Å. Au is bonded to four Er and one Au atom to form distorted corner-sharing AuEr4Au trigonal bipyramids. The Au–Au bond length is 2.69 Å. Bi is bonded in a 8-coordinate geometry to eight equivalent Er atoms.