cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266395
title: Materials Data on CaZrO3 by Materials Project

description: CaZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Ca–O bond lengths are 2.94 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1266414
title: Materials Data on Hg3Se3O10 by Materials Project

description: Hg3Se3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.92 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–3.03 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.86 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.75 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Hg2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Hg2+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se+4.67+ atom.
DOI: 10.17188/1266416
title: Materials Data on Cd3Se3O10 by Materials Project

description: Cd3Se3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.78 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.59 Å. In the third Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.73 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one Se+4.67+ atom.
DOI: 10.17188/1266418
title: Materials Data on Ba3LiRu2O9 by Materials Project

description: LiBa3Ru2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.15 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.94–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Ba–O bond lengths. Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.88 Å) and three longer (2.07 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+5.50+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.50+ atom.
DOI: 10.17188/1266419
title: Materials Data on Ba3NaRu2O9 by Materials Project

description: Ba3Ru2NaO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Na–O bond lengths are 2.26 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.98–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent RuO6 octahedra. All Ba–O bond lengths are 2.98 Å. Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is three shorter (1.87 Å) and three longer (2.08 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+5.50+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°.
DOI: 10.17188/1266420
title: Materials Data on CsAlBP2HO9 by Materials Project

description: CsAlBP2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.50 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Al3+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom.
DOI: 10.17188/1266421
title: Materials Data on RbAlBP2HO9 by Materials Project

description: RbAlBP2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.26 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–2.03 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Al3+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one B3+, and one P5+ atom.
DOI: 10.17188/1266423
title: Materials Data on YbCuAs2 by Materials Project

description: YbCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (3.00 Å) and four longer (3.14 Å) Yb–As bond lengths. Cu1+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.46 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent As2- atoms. All As–As bond lengths are 2.80 Å. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1266424
title: Materials Data on Ce3Si2S8Cl by Materials Project

description: Ce3Si2S8Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Ce–S bond distances ranging from 2.91–3.11 Å. The Ce–Cl bond length is 3.38 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Ce–S bond distances ranging from 2.90–3.37 Å. The Ce–Cl bond length is 2.88 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. Cl1- is bonded in a 1-coordinate geometry to three Ce3+ atoms.
DOI: 10.17188/1266425
title: Materials Data on Mo2NCl7 by Materials Project

description: Mo2NCl7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two Mo2NCl7 ribbons oriented in the (1, 1, 0) direction. there are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.72 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.85 Å. In the second Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.72 Å. There are a spread of Mo–Cl bond distances ranging from 2.26–2.83 Å. In the third Mo5+ site, Mo5+ is bonded to one N3- and five Cl1- atoms to form distorted face-sharing MoNCl5 octahedra. The Mo–N bond length is 1.99 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.50 Å. In the fourth Mo5+ site, Mo5+ is bonded to one N3- and five Cl1- atoms to form distorted face-sharing MoNCl5 octahedra. The Mo–N bond length is 2.00 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo5+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo5+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo5+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo5+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms.
DOI: 10.17188/1266426
title: Materials Data on Na3PSO3 by Materials Project

description: Na3PO3S crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to two equivalent S2- and four equivalent O2- atoms. There are one shorter (2.95 Å) and one longer (3.03 Å) Na–S bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.59 Å. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three equivalent O2- atoms. The P–S bond length is 2.10 Å. All P–O bond lengths are 1.55 Å. S2- is bonded in a 7-coordinate geometry to six equivalent Na1+ and one P5+ atom. O2- is bonded to four equivalent Na1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing ONa4P trigonal bipyramids.
DOI: 10.17188/1266427
title: Materials Data on Ca3Si2Ni3 by Materials Project

description: Ca3Ni3Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three Ni and four Si atoms. There are two shorter (3.00 Å) and one longer (3.01 Å) Ca–Ni bond lengths. There are a spread of Ca–Si bond distances ranging from 3.00–3.27 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to three Ni and three Si atoms. All Ca–Ni bond lengths are 3.02 Å. There are two shorter (3.00 Å) and one longer (3.30 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Ni and four equivalent Si atoms. There are a spread of Ca–Ni bond distances ranging from 2.83–3.10 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Ca–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Si atoms. There are one shorter (2.46 Å) and two longer (2.60 Å) Ni–Ni bond lengths. There are one shorter (2.27 Å) and two longer (2.32 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Si atoms. Both Ni–Ni bond lengths are 2.59 Å. There are one shorter (2.27 Å) and two longer (2.32 Å) Ni–Si bond lengths. In the third Ni site, Ni is bonded to four Ca, four Ni, and four Si atoms to form distorted NiCa4Si4Ni4 cuboctahedra that share corners with two equivalent NiCa4Si4Ni4 cuboctahedra, edges with four equivalent SiCa6Ni6 cuboctahedra, faces with two equivalent NiCa4Si4Ni4 cuboctahedra, and faces with two equivalent SiCa6Ni6 cuboctahedra. There are a spread of Ni–Si bond distances ranging from 2.42–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Ca and six Ni atoms to form distorted SiCa6Ni6 cuboctahedra that share corners with four equivalent SiCa6Ni6 cuboctahedra, edges with four equivalent NiCa4Si4Ni4 cuboctahedra, faces with two equivalent NiCa4Si4Ni4 cuboctahedra, and faces with four equivalent SiCa6Ni6 cuboctahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ca and four Ni atoms.