cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314314
title: Materials Data on HfCr2 by Materials Project

description: HfCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. All Hf–Hf bond lengths are 3.08 Å. There are three shorter (2.91 Å) and nine longer (2.95 Å) Hf–Cr bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. All Hf–Hf bond lengths are 3.08 Å. There are three shorter (2.91 Å) and nine longer (2.95 Å) Hf–Cr bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Hf–Hf bond lengths. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Hf–Hf bond lengths. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Cr atoms. There are a spread of Hf–Cr bond distances ranging from 2.93–2.96 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. There are two shorter (2.48 Å) and four longer (2.52 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.54 Å. In the third Cr site, Cr is bonded to six Hf and six Cr atoms to form a mixture of edge, face, and corner-sharing CrHf6Cr6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.55 Å) Cr–Cr bond lengths.
DOI: 10.17188/1314315
title: Materials Data on LuGe2 by Materials Project

description: LuGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.89–3.18 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.80 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Lu and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å.
DOI: 10.17188/1314316
title: Materials Data on PaFe3 by Materials Project

description: PaFe3 is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa is bonded to twelve Fe atoms to form PaFe12 cuboctahedra that share corners with twelve equivalent PaFe12 cuboctahedra, edges with twenty-four FePa4Fe8 cuboctahedra, faces with six equivalent PaFe12 cuboctahedra, and faces with twelve FePa4Fe8 cuboctahedra. All Pa–Fe bond lengths are 2.72 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Pa and eight equivalent Fe atoms to form FePa4Fe8 cuboctahedra that share corners with twelve equivalent FePa4Fe8 cuboctahedra, edges with eight equivalent PaFe12 cuboctahedra, edges with sixteen equivalent FePa4Fe8 cuboctahedra, faces with four equivalent PaFe12 cuboctahedra, and faces with fourteen FePa4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.72 Å. In the second Fe site, Fe is bonded to four equivalent Pa and eight Fe atoms to form FePa4Fe8 cuboctahedra that share corners with twelve equivalent FePa4Fe8 cuboctahedra, edges with eight equivalent PaFe12 cuboctahedra, edges with sixteen FePa4Fe8 cuboctahedra, faces with four equivalent PaFe12 cuboctahedra, and faces with fourteen FePa4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.72 Å.
DOI: 10.17188/1314317
title: Materials Data on PaAlCu2 by Materials Project

description: PaCu2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Pa–Cu bond lengths are 2.83 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Al atoms. All Cu–Al bond lengths are 2.83 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1314318
title: Materials Data on Pa3Re by Materials Project

description: Pa3Re is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent Re atoms to form distorted PaPa8Re4 cuboctahedra that share corners with four equivalent RePa12 cuboctahedra, corners with fourteen equivalent PaPa8Re4 cuboctahedra, edges with six equivalent RePa12 cuboctahedra, edges with twelve equivalent PaPa8Re4 cuboctahedra, faces with four equivalent RePa12 cuboctahedra, and faces with sixteen equivalent PaPa8Re4 cuboctahedra. There are a spread of Pa–Pa bond distances ranging from 2.92–3.30 Å. There are two shorter (3.10 Å) and two longer (3.18 Å) Pa–Re bond lengths. Re is bonded to twelve equivalent Pa atoms to form RePa12 cuboctahedra that share corners with six equivalent RePa12 cuboctahedra, corners with twelve equivalent PaPa8Re4 cuboctahedra, edges with eighteen equivalent PaPa8Re4 cuboctahedra, faces with eight equivalent RePa12 cuboctahedra, and faces with twelve equivalent PaPa8Re4 cuboctahedra.
DOI: 10.17188/1314319
title: Materials Data on O2 (SG:12) 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: 10.17188/1314320
title: Materials Data on NpOsO3 by Materials Project

description: NpOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. All Np–O bond lengths are 2.82 Å. Os3+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Os3+ atoms.
DOI: 10.17188/1314321
title: Materials Data on Lu2Ta2O5 by Materials Project

description: Lu2Ta2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.21 Å) and one longer (2.30 Å) Lu–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Ta–O bond lengths are 2.11 Å. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent O atoms. All Ta–O bond lengths are 2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Lu and two equivalent Ta atoms to form OLu2Ta2 tetrahedra that share corners with two equivalent OLu2Ta4 octahedra, corners with ten equivalent OLu2Ta2 tetrahedra, and edges with five equivalent OLu2Ta2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second O site, O is bonded to two equivalent Lu and four equivalent Ta atoms to form OLu2Ta4 octahedra that share corners with four equivalent OLu2Ta4 octahedra, corners with eight equivalent OLu2Ta2 tetrahedra, and edges with four equivalent OLu2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1314322
title: Materials Data on Lu2Ni12As7 by Materials Project

description: Lu2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent As3- atoms to form distorted LuAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent LuAs6 pentagonal pyramids. All Lu–As bond lengths are 2.94 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent As3- atoms to form distorted LuAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent LuAs6 pentagonal pyramids. All Lu–As bond lengths are 2.94 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four LuAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one LuAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.28–2.37 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LuAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three LuAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.40 Å) Ni–As bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent LuAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three LuAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.31–2.41 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four LuAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one LuAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.44–2.60 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Ni+1.25+ atoms.
DOI: 10.17188/1314324
title: Materials Data on KCoH3(CO2)3 by Materials Project

description: KCo(HCOO)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.86 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Co2+, and one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one C2+ atom.
DOI: 10.17188/1314360
title: Materials Data on NpBeO3 by Materials Project

description: BeNpO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.78 Å. Np4+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Np–O bond lengths are 2.52 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Np4+ atoms.
DOI: 10.17188/1314361
title: Materials Data on NiN by Materials Project

description: NiN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ni3+ is bonded to four equivalent N3- atoms to form corner-sharing NiN4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ni–N bond length. N3- is bonded to four equivalent Ni3+ atoms to form corner-sharing NNi4 tetrahedra.
DOI: 10.17188/1314362
title: Materials Data on OsN2 by Materials Project

description: OsN2 crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one OsN2 ribbon oriented in the (0, 0, 1) direction. Os6+ is bonded in a linear geometry to two equivalent N3- atoms. Both Os–N bond lengths are 1.90 Å. N3- is bonded in a linear geometry to one Os6+ and one N3- atom. The N–N bond length is 1.16 Å.
DOI: 10.17188/1314363
title: Materials Data on NiI by Materials Project

description: NiI is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ni1+ is bonded to four equivalent I1- atoms to form corner-sharing NiI4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.52 Å) Ni–I bond lengths. I1- is bonded to four equivalent Ni1+ atoms to form corner-sharing INi4 tetrahedra.
DOI: 10.17188/1314364
title: Materials Data on LuCoGe2 by Materials Project

description: LuCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Lu–Co bond lengths are 3.11 Å. There are a spread of Lu–Ge bond distances ranging from 3.08–3.27 Å. Co is bonded in a 9-coordinate geometry to four equivalent Lu and five Ge atoms. There are one shorter (2.24 Å) and four longer (2.37 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Lu, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å.
DOI: 10.17188/1314365
title: Materials Data on LiCd3 by Materials Project

description: LiCd3 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 fourteen Cd atoms. There are eight shorter (2.99 Å) and six longer (3.45 Å) Li–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Li and four equivalent Cd atoms to form a mixture of distorted edge, face, and corner-sharing CdLi4Cd4 tetrahedra. All Cd–Cd bond lengths are 2.99 Å. In the second Cd site, Cd is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Cd atoms.
DOI: 10.17188/1314366
title: Materials Data on LiHf by Materials Project

description: LiHf is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Hf atoms to form LiLi6Hf6 cuboctahedra that share corners with eighteen equivalent LiLi6Hf6 cuboctahedra, edges with six equivalent LiLi6Hf6 cuboctahedra, edges with twelve equivalent HfLi6Hf6 cuboctahedra, faces with eight equivalent LiLi6Hf6 cuboctahedra, and faces with twelve equivalent HfLi6Hf6 cuboctahedra. All Li–Li bond lengths are 2.96 Å. All Li–Hf bond lengths are 3.22 Å. Hf is bonded to six equivalent Li and six equivalent Hf atoms to form HfLi6Hf6 cuboctahedra that share corners with eighteen equivalent HfLi6Hf6 cuboctahedra, edges with six equivalent HfLi6Hf6 cuboctahedra, edges with twelve equivalent LiLi6Hf6 cuboctahedra, faces with eight equivalent HfLi6Hf6 cuboctahedra, and faces with twelve equivalent LiLi6Hf6 cuboctahedra. All Hf–Hf bond lengths are 2.96 Å.
DOI: 10.17188/1314367
title: Materials Data on Lu2CuRh by Materials Project

description: Lu2RhCu 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 four equivalent Rh and four equivalent Cu atoms. All Lu–Rh bond lengths are 2.93 Å. All Lu–Cu bond lengths are 2.93 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314368
title: Materials Data on NdCl2 by Materials Project

description: NdCl2 is trigonal omega-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Cl1- atoms to form a mixture of corner and edge-sharing NdCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.84 Å) and four longer (2.86 Å) Nd–Cl bond lengths. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd2+ atoms.
DOI: 10.17188/1314369
title: Materials Data on LuFeGe2 by Materials Project

description: LuFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to four equivalent Fe and ten Ge atoms. All Lu–Fe bond lengths are 3.11 Å. There are a spread of Lu–Ge bond distances ranging from 3.06–3.29 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Lu and five Ge atoms. There are one shorter (2.25 Å) and four longer (2.38 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Fe atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Lu, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å.
DOI: 10.17188/1314370
title: Materials Data on Lu2CdAg by Materials Project

description: Lu2AgCd 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 four equivalent Ag and four equivalent Cd atoms. All Lu–Ag bond lengths are 3.14 Å. All Lu–Cd bond lengths are 3.14 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314371
title: Materials Data on La2ZnAg by Materials Project

description: La2AgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Zn atoms. All La–Ag bond lengths are 3.29 Å. All La–Zn bond lengths are 3.29 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent La atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1314372
title: Materials Data on KRuO3 by Materials Project

description: KRuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All K–O bond lengths are 2.79 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.97 Å. O2- is bonded to four equivalent K1+ and two equivalent Ru5+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314373
title: Materials Data on KScO3 by Materials Project

description: KScO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent ScO6 octahedra. All K–O bond lengths are 2.98 Å. Sc is bonded to six equivalent O atoms to form ScO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.11 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Sc atoms.
DOI: 10.17188/1314374
title: Materials Data on NiH3 by Materials Project

description: NiH3 is Chromium trichloride-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four NiH3 ribbons oriented in the (0, 0, 1) direction. Ni1+ is bonded in a 6-coordinate geometry to six H+0.33- atoms. All Ni–H bond lengths are 1.62 Å. There are two inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in an L-shaped geometry to two equivalent Ni1+ atoms. In the second H+0.33- site, H+0.33- is bonded in an L-shaped geometry to two equivalent Ni1+ atoms.
DOI: 10.17188/1314375
title: Materials Data on Lu2GaAg by Materials Project

description: Lu2AgGa 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 four equivalent Ag and four equivalent Ga atoms. All Lu–Ag bond lengths are 3.07 Å. All Lu–Ga bond lengths are 3.07 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314376
title: Materials Data on Nd3Ag by Materials Project

description: Nd3Ag 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 Ag atoms. There are two shorter (3.34 Å) and two longer (3.56 Å) Nd–Ag bond lengths. Ag is bonded to twelve equivalent Nd atoms to form a mixture of face and corner-sharing AgNd12 cuboctahedra.