cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1315278
title: Materials Data on Nd3Hg by Materials Project

description: Nd3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Hg atoms to form distorted NdNd8Hg4 cuboctahedra that share corners with twelve equivalent NdNd8Hg4 cuboctahedra, edges with eight equivalent NdNd8Hg4 cuboctahedra, edges with eight equivalent HgNd12 cuboctahedra, faces with four equivalent HgNd12 cuboctahedra, and faces with ten equivalent NdNd8Hg4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.53 Å) Nd–Nd bond lengths. All Nd–Hg bond lengths are 3.53 Å. In the second Nd site, Nd is bonded in a distorted square co-planar geometry to eight equivalent Nd and four equivalent Hg atoms. All Nd–Hg bond lengths are 3.44 Å. Hg is bonded to twelve Nd atoms to form HgNd12 cuboctahedra that share corners with four equivalent HgNd12 cuboctahedra, edges with eight equivalent HgNd12 cuboctahedra, edges with sixteen equivalent NdNd8Hg4 cuboctahedra, faces with four equivalent HgNd12 cuboctahedra, and faces with eight equivalent NdNd8Hg4 cuboctahedra.
DOI: 10.17188/1315279
title: Materials Data on Nd3Ho by Materials Project

description: HoNd3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Nd atoms to form HoNd12 cuboctahedra that share corners with four equivalent HoNd12 cuboctahedra, corners with eight equivalent NdNd8Ho4 cuboctahedra, edges with eight equivalent HoNd12 cuboctahedra, edges with sixteen equivalent NdNd8Ho4 cuboctahedra, faces with four equivalent HoNd12 cuboctahedra, and faces with fourteen NdNd8Ho4 cuboctahedra. There are eight shorter (3.65 Å) and four longer (3.66 Å) Ho–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Ho and eight Nd atoms to form NdNd8Ho4 cuboctahedra that share corners with twelve equivalent NdNd8Ho4 cuboctahedra, edges with eight equivalent HoNd12 cuboctahedra, edges with sixteen NdNd8Ho4 cuboctahedra, faces with four equivalent HoNd12 cuboctahedra, and faces with fourteen NdNd8Ho4 cuboctahedra. There are four shorter (3.65 Å) and four longer (3.66 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Ho and eight equivalent Nd atoms to form NdNd8Ho4 cuboctahedra that share corners with four equivalent NdNd8Ho4 cuboctahedra, corners with eight equivalent HoNd12 cuboctahedra, edges with twenty-four NdNd8Ho4 cuboctahedra, faces with six equivalent HoNd12 cuboctahedra, and faces with twelve NdNd8Ho4 cuboctahedra.
DOI: 10.17188/1315280
title: Materials Data on Hf3Bi by Materials Project

description: Hf3Bi is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Bi atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with twelve equivalent HfHf8Bi4 cuboctahedra, edges with eight equivalent HfHf8Bi4 cuboctahedra, edges with eight equivalent BiHf12 cuboctahedra, faces with four equivalent BiHf12 cuboctahedra, and faces with ten equivalent HfHf8Bi4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.24 Å) Hf–Hf bond lengths. All Hf–Bi bond lengths are 3.24 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Bi atoms. All Hf–Bi bond lengths are 3.11 Å. Bi is bonded to twelve Hf atoms to form BiHf12 cuboctahedra that share corners with four equivalent BiHf12 cuboctahedra, edges with eight equivalent BiHf12 cuboctahedra, edges with sixteen equivalent HfHf8Bi4 cuboctahedra, faces with four equivalent BiHf12 cuboctahedra, and faces with eight equivalent HfHf8Bi4 cuboctahedra.
DOI: 10.17188/1315281
title: Materials Data on Nd3Ho by Materials Project

description: HoNd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Nd atoms to form HoNd12 cuboctahedra that share corners with twelve equivalent HoNd12 cuboctahedra, edges with twenty-four equivalent NdNd8Ho4 cuboctahedra, faces with six equivalent HoNd12 cuboctahedra, and faces with twelve equivalent NdNd8Ho4 cuboctahedra. All Ho–Nd bond lengths are 3.65 Å. Nd is bonded to four equivalent Ho and eight equivalent Nd atoms to form NdNd8Ho4 cuboctahedra that share corners with twelve equivalent NdNd8Ho4 cuboctahedra, edges with eight equivalent HoNd12 cuboctahedra, edges with sixteen equivalent NdNd8Ho4 cuboctahedra, faces with four equivalent HoNd12 cuboctahedra, and faces with fourteen equivalent NdNd8Ho4 cuboctahedra. All Nd–Nd bond lengths are 3.65 Å.
DOI: 10.17188/1315282
title: Materials Data on Nd3Mg by Materials Project

description: MgNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Nd atoms to form MgNd12 cuboctahedra that share corners with four equivalent MgNd12 cuboctahedra, corners with eight equivalent NdNd8Mg4 cuboctahedra, edges with eight equivalent MgNd12 cuboctahedra, edges with sixteen equivalent NdNd8Mg4 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with fourteen NdNd8Mg4 cuboctahedra. There are four shorter (3.54 Å) and eight longer (3.57 Å) Mg–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Mg and eight equivalent Nd atoms to form NdNd8Mg4 cuboctahedra that share corners with four equivalent NdNd8Mg4 cuboctahedra, corners with eight equivalent MgNd12 cuboctahedra, edges with twenty-four NdNd8Mg4 cuboctahedra, faces with six equivalent MgNd12 cuboctahedra, and faces with twelve NdNd8Mg4 cuboctahedra. All Nd–Nd bond lengths are 3.57 Å. In the second Nd site, Nd is bonded to four equivalent Mg and eight Nd atoms to form NdNd8Mg4 cuboctahedra that share corners with twelve equivalent NdNd8Mg4 cuboctahedra, edges with eight equivalent MgNd12 cuboctahedra, edges with sixteen NdNd8Mg4 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with fourteen NdNd8Mg4 cuboctahedra. All Nd–Nd bond lengths are 3.54 Å.
DOI: 10.17188/1315283
title: Materials Data on Hf3C by Materials Project

description: Hf3C is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent C atoms to form distorted HfHf8C4 cuboctahedra that share corners with twelve equivalent HfHf8C4 cuboctahedra, edges with eight equivalent HfHf8C4 cuboctahedra, edges with eight equivalent CHf12 cuboctahedra, faces with four equivalent CHf12 cuboctahedra, and faces with ten equivalent HfHf8C4 cuboctahedra. There are four shorter (2.78 Å) and four longer (3.01 Å) Hf–Hf bond lengths. All Hf–C bond lengths are 3.01 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent C atoms. All Hf–C bond lengths are 2.78 Å. C is bonded to twelve Hf atoms to form CHf12 cuboctahedra that share corners with four equivalent CHf12 cuboctahedra, edges with eight equivalent CHf12 cuboctahedra, edges with sixteen equivalent HfHf8C4 cuboctahedra, faces with four equivalent CHf12 cuboctahedra, and faces with eight equivalent HfHf8C4 cuboctahedra.
DOI: 10.17188/1315284
title: Materials Data on Nd3Pd by Materials Project

description: Nd3Pd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Pd atoms to form distorted NdNd8Pd4 cuboctahedra that share corners with twelve equivalent NdNd8Pd4 cuboctahedra, edges with eight equivalent NdNd8Pd4 cuboctahedra, edges with eight equivalent PdNd12 cuboctahedra, faces with four equivalent PdNd12 cuboctahedra, and faces with ten equivalent NdNd8Pd4 cuboctahedra. There are four shorter (3.21 Å) and four longer (3.57 Å) Nd–Nd bond lengths. All Nd–Pd bond lengths are 3.57 Å. In the second Nd site, Nd is bonded in a square co-planar geometry to eight equivalent Nd and four equivalent Pd atoms. All Nd–Pd bond lengths are 3.21 Å. Pd is bonded to twelve Nd atoms to form PdNd12 cuboctahedra that share corners with four equivalent PdNd12 cuboctahedra, edges with eight equivalent PdNd12 cuboctahedra, edges with sixteen equivalent NdNd8Pd4 cuboctahedra, faces with four equivalent PdNd12 cuboctahedra, and faces with eight equivalent NdNd8Pd4 cuboctahedra.
DOI: 10.17188/1315285
title: Materials Data on LiLa3 by Materials Project

description: LiLa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent La atoms to form LiLa12 cuboctahedra that share corners with twelve equivalent LiLa12 cuboctahedra, edges with twenty-four equivalent LaLi4La8 cuboctahedra, faces with six equivalent LiLa12 cuboctahedra, and faces with twelve equivalent LaLi4La8 cuboctahedra. All Li–La bond lengths are 3.62 Å. La is bonded to four equivalent Li and eight equivalent La atoms to form LaLi4La8 cuboctahedra that share corners with twelve equivalent LaLi4La8 cuboctahedra, edges with eight equivalent LiLa12 cuboctahedra, edges with sixteen equivalent LaLi4La8 cuboctahedra, faces with four equivalent LiLa12 cuboctahedra, and faces with fourteen equivalent LaLi4La8 cuboctahedra. All La–La bond lengths are 3.62 Å.
DOI: 10.17188/1315286
title: Materials Data on Nd2Mg by Materials Project

description: MgNd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight Nd atoms. There are a spread of Mg–Nd bond distances ranging from 3.34–3.43 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent Nd atoms. There are two shorter (3.74 Å) and two longer (3.76 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Mg and ten Nd atoms. There are four shorter (3.50 Å) and two longer (3.83 Å) Nd–Nd bond lengths.
DOI: 10.17188/1315287
title: Materials Data on LiLuHg2 by Materials Project

description: LiLuHg2 is Heusler 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 Hg atoms. All Li–Hg bond lengths are 3.04 Å. Lu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Lu–Hg bond lengths are 3.04 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Lu atoms.
DOI: 10.17188/1315288
title: Materials Data on Gd3MnB7 by Materials Project

description: Gd3MnB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Gd–B bond distances ranging from 2.63–2.75 Å. In the second Gd site, Gd is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Gd–B bond distances ranging from 2.63–2.69 Å. Mn is bonded in a 10-coordinate geometry to ten B atoms. There are two shorter (2.26 Å) and eight longer (2.29 Å) Mn–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four equivalent Gd, two equivalent Mn, and two equivalent B atoms. Both B–B bond lengths are 1.71 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Gd and three B atoms. There is one shorter (1.92 Å) and two longer (1.96 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four Gd, two equivalent Mn, and three B atoms. There is one shorter (1.78 Å) and one longer (1.82 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four equivalent Gd, two equivalent Mn, and three B atoms. The B–B bond length is 1.99 Å.
DOI: 10.17188/1315289
title: Materials Data on MgMnO3 by Materials Project

description: MgMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Mg–O bond lengths are 2.64 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.87 Å. O2- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1315290
title: Materials Data on Nd2Pt2O7 by Materials Project

description: Nd2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.54 Å) Nd–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Pt–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with sixteen ONd4 tetrahedra and edges with six equivalent ONd2Pt2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Pt4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Pt2 tetrahedra.
DOI: 10.17188/1315291
title: Materials Data on NdH3 by Materials Project

description: NdH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Nd3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Nd–H bond distances ranging from 2.24–2.60 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the second H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the third H1- site, H1- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge, face, and corner-sharing HNd4 tetrahedra.
DOI: 10.17188/1315292
title: Materials Data on Nd3I by Materials Project

description: Nd3I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a distorted see-saw-like geometry to four equivalent I atoms. There are two shorter (3.54 Å) and two longer (3.55 Å) Nd–I bond lengths. I is bonded to twelve equivalent Nd atoms to form a mixture of corner and face-sharing INd12 cuboctahedra.
DOI: 10.17188/1315293
title: Materials Data on HfSb3 by Materials Project

description: HfSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf4+ is bonded to twelve equivalent Sb+1.33- atoms to form a mixture of face and corner-sharing HfSb12 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.27 Å) Hf–Sb bond lengths. Sb+1.33- is bonded in a 4-coordinate geometry to four equivalent Hf4+ atoms.
DOI: 10.17188/1315294
title: Materials Data on K3Co by Materials Project

description: K3Co crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to eight equivalent K and four equivalent Co atoms. There are a spread of K–K bond distances ranging from 3.76–4.35 Å. There are two shorter (3.83 Å) and two longer (4.06 Å) K–Co bond lengths. Co is bonded to twelve equivalent K atoms to form a mixture of corner and face-sharing CoK12 cuboctahedra.
DOI: 10.17188/1315295
title: Materials Data on Hf9Mo4As by Materials Project

description: Hf9Mo4As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four Mo and one As atom. There are a spread of Hf–Mo bond distances ranging from 2.86–3.12 Å. The Hf–As bond length is 2.74 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one As atom. Both Hf–Mo bond lengths are 2.92 Å. The Hf–As bond length is 3.10 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.73 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.87 Å. As is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1315296
title: Materials Data on KP2AuS7 by Materials Project

description: KAuP2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.47–3.52 Å. Au3+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Au–S bond lengths. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.96–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, one Au3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Au3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms.
DOI: 10.17188/1315297
title: Materials Data on HoTh3 by Materials Project

description: Th3Ho is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Ho atoms to form ThHo4Th8 cuboctahedra that share corners with twelve equivalent ThHo4Th8 cuboctahedra, edges with eight equivalent HoTh12 cuboctahedra, edges with sixteen equivalent ThHo4Th8 cuboctahedra, faces with four equivalent HoTh12 cuboctahedra, and faces with fourteen equivalent ThHo4Th8 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Ho bond lengths are 3.56 Å. Ho is bonded to twelve equivalent Th atoms to form HoTh12 cuboctahedra that share corners with twelve equivalent HoTh12 cuboctahedra, edges with twenty-four equivalent ThHo4Th8 cuboctahedra, faces with six equivalent HoTh12 cuboctahedra, and faces with twelve equivalent ThHo4Th8 cuboctahedra.
DOI: 10.17188/1315298
title: Materials Data on NaIn3 by Materials Project

description: NaIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent In atoms to form a mixture of face and corner-sharing NaIn12 cuboctahedra. All Na–In bond lengths are 3.35 Å. In is bonded in a distorted square co-planar geometry to four equivalent Na atoms.
DOI: 10.17188/1315299
title: Materials Data on HoTlRh2 by Materials Project

description: HoRh2Tl 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 Rh atoms. All Ho–Rh bond lengths are 2.90 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Tl atoms. All Rh–Tl bond lengths are 2.90 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1315300
title: Materials Data on GdMn3 by Materials Project

description: GdMn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Mn atoms to form a mixture of distorted face and corner-sharing GdMn12 cuboctahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Gd–Mn bond lengths. Mn is bonded in a 12-coordinate geometry to four equivalent Gd and six equivalent Mn atoms. There are two shorter (2.45 Å) and four longer (2.60 Å) Mn–Mn bond lengths.
DOI: 10.17188/1315301
title: Materials Data on K3Ag by Materials Project

description: K3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a distorted square co-planar geometry to four equivalent Ag atoms. All K–Ag bond lengths are 4.09 Å. Ag is bonded to twelve equivalent K atoms to form a mixture of corner and face-sharing AgK12 cuboctahedra.
DOI: 10.17188/1315302
title: Materials Data on Nd3Si by Materials Project

description: Nd3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are two shorter (3.18 Å) and two longer (3.51 Å) Nd–Si bond lengths. Si is bonded to twelve equivalent Nd atoms to form a mixture of corner and face-sharing SiNd12 cuboctahedra.
DOI: 10.17188/1315304
title: Materials Data on LiLu2In by Materials Project

description: LiLu2In is Heusler 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 Lu atoms. All Li–Lu bond lengths are 3.16 Å. Lu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms. All Lu–In bond lengths are 3.16 Å. In is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1315305
title: Materials Data on LiLu2Ga by Materials Project

description: LiLu2Ga is Heusler 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 Lu atoms. All Li–Lu bond lengths are 3.05 Å. Lu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Lu–Ga bond lengths are 3.05 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1315306
title: Materials Data on Ho2Co7B3 by Materials Project

description: Ho2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to two equivalent Ho, twelve equivalent Co, and six equivalent B atoms. Both Ho–Ho bond lengths are 3.06 Å. All Ho–Co bond lengths are 2.91 Å. All Ho–B bond lengths are 2.89 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to one Ho, twelve Co, and six equivalent B atoms. There are six shorter (2.85 Å) and six longer (2.95 Å) Ho–Co bond lengths. All Ho–B bond lengths are 2.89 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Ho–Co bond lengths are 2.89 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to four Ho and four B atoms. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Ho, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ho and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Co atoms.