cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208428
title: Materials Data on Li7VN4 by Materials Project

description: Li7VN4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.19 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent VN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.05 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent VN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one VN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.15 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent VN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.15 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four VN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (2.07 Å) and three longer (2.23 Å) Li–N bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent N3- atoms to form VN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All V–N bond lengths are 1.85 Å. In the second V5+ site, V5+ is bonded to four equivalent N3- atoms to form VN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All V–N bond lengths are 1.84 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one V5+ atom. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one V5+ atom.
DOI: 10.17188/1208429
title: Materials Data on CaCuO2 by Materials Project

description: CaCuO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.52 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1208430
title: Materials Data on HfNi2Sn by Materials Project

description: HfNi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sn atoms. All Hf–Ni bond lengths are 2.72 Å. All Hf–Sn bond lengths are 3.14 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.72 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Hf and eight equivalent Ni atoms.
DOI: 10.17188/1208431
title: Materials Data on Na2ThF6 by Materials Project

description: Na2ThF6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.35 Å) and three longer (2.47 Å) Na–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.28 Å) and six longer (2.47 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing FNa2Th2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Th4+ atom.
DOI: 10.17188/1208432
title: Materials Data on LaCuSi by Materials Project

description: LaCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing LaSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. All La–Si bond lengths are 3.20 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.46 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent La3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1208433
title: Materials Data on Yb(MnSb)2 by Materials Project

description: YbMn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent MnSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Yb–Sb bond lengths are 3.21 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.74 Å) and one longer (2.77 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Yb2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing SbYb3Mn4 pentagonal bipyramids.
DOI: 10.17188/1208434
title: Materials Data on Te3As2 by Materials Project

description: As2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two As2Te3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Te2+ atoms to form distorted AsTe5 square pyramids that share corners with two equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with four equivalent AsTe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of As–Te bond distances ranging from 2.67–3.26 Å. In the second As3- site, As3- is bonded to six Te2+ atoms to form AsTe6 octahedra that share corners with two equivalent AsTe5 square pyramids, edges with four equivalent AsTe6 octahedra, and edges with three equivalent AsTe5 square pyramids. There are a spread of As–Te bond distances ranging from 2.81–2.99 Å. There are three inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the second Te2+ site, Te2+ is bonded to five As3- atoms to form distorted edge-sharing TeAs5 square pyramids. In the third Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three equivalent As3- atoms.
DOI: 10.17188/1208435
title: Materials Data on GaCuSe2 by Materials Project

description: CuGaSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra.
DOI: 10.17188/1208436
title: Materials Data on LaCuS2 by Materials Project

description: LaCuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with four equivalent LaS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent LaS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.88–3.13 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with five equivalent LaS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent LaS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.63 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent La3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1208437
title: Materials Data on Al2ZnS4 by Materials Project

description: ZnAl2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.35 Å. Al3+ is bonded to six equivalent S2- atoms to form AlS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent AlS6 octahedra. All Al–S bond lengths are 2.43 Å. S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl3Zn trigonal pyramids.
DOI: 10.17188/1208438
title: Materials Data on CeZrO4 by Materials Project

description: CeZrO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.40 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.47 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.34 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra.
DOI: 10.17188/1208439
title: Materials Data on MnSbRh by Materials Project

description: MnRhSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded to four equivalent Rh and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing MnSb6Rh4 tetrahedra. All Mn–Rh bond lengths are 2.65 Å. All Mn–Sb bond lengths are 3.05 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.65 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Rh atoms.
DOI: 10.17188/1208440
title: Materials Data on Y4Al23Ni6 by Materials Project

description: Al23Ni6Y4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.26 Å. There are a spread of Y–Al bond distances ranging from 3.04–3.38 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.23 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.32 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.34–2.51 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.72 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.57 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.14 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.90 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.13 Å. In the fourth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.68 Å. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three equivalent Ni, and one Al atom. In the seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. The Al–Al bond length is 2.81 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Y, three equivalent Ni, and six Al atoms. There are two shorter (2.61 Å) and one longer (2.74 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlY2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.76 Å. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the eleventh Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. In the twelfth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms.
DOI: 10.17188/1208442
title: Materials Data on Sr(GaO2)2 by Materials Project

description: SrGa2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.82 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.87 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra.
DOI: 10.17188/1208443
title: Materials Data on Ni(RhSe2)2 by Materials Project

description: Ni(RhSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent RhSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Rh–Se bond distances ranging from 2.48–2.61 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent RhSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.50 Å) and four longer (2.52 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rh3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rh3+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1208444
title: Materials Data on CaSiO3 by Materials Project

description: CaSiO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.49–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are four shorter (2.44 Å) and eight longer (2.61 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are eight shorter (2.49 Å) and four longer (2.67 Å) Ca–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–7°. There is two shorter (1.80 Å) and four longer (1.81 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1208445
title: Materials Data on NdScGe by Materials Project

description: NdScGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (3.18 Å) and one longer (3.21 Å) Nd–Ge bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Sc–Ge bond lengths are 2.93 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Nd and four equivalent Sc atoms.
DOI: 10.17188/1208446
title: Materials Data on Li2SeO4 by Materials Project

description: Li2SeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There is three shorter (1.98 Å) and one longer (2.00 Å) Li–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom.
DOI: 10.17188/1208447
title: Materials Data on HoGa5Co by Materials Project

description: HoCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with four equivalent HoGa12 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with four equivalent GaHo4Ga8 cuboctahedra. All Ho–Ga bond lengths are 2.99 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight equivalent Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with four equivalent GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and four longer (2.99 Å) Ga–Ga bond lengths.
DOI: 10.17188/1208448
title: Materials Data on NiP2 by Materials Project

description: NiP2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded in a square co-planar geometry to four equivalent P1- atoms. All Ni–P bond lengths are 2.21 Å. P1- is bonded to two equivalent Ni2+ and two equivalent P1- atoms to form distorted corner-sharing PNi2P2 tetrahedra. Both P–P bond lengths are 2.24 Å.