cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740068
title: Materials Data on Mg4CuNi by Materials Project

description: Mg4NiCu is Khatyrkite-derived structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cu atoms. Both Mg–Ni bond lengths are 2.65 Å. Both Mg–Cu bond lengths are 2.70 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cu atoms. Both Mg–Ni bond lengths are 2.72 Å. Both Mg–Cu bond lengths are 2.72 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Cu atoms. Both Ni–Cu bond lengths are 2.64 Å. Cu is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ni atoms.
DOI: 10.17188/1740069
title: Materials Data on Th(Mg4Al3)4 by Materials Project

description: Th(Mg4Al3)4 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Th, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.02 Å. The Mg–Th bond length is 3.36 Å. All Mg–Al bond lengths are 3.23 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.11 Å) and four longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.85–3.19 Å. Th is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Th–Al bond lengths are 3.25 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Th, and three equivalent Al atoms. There are one shorter (2.74 Å) and two longer (2.80 Å) Al–Al bond lengths.
DOI: 10.17188/1740070
title: Materials Data on CrReO4 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: 10.17188/1740071
title: Materials Data on NaH6C4SN3O5 by Materials Project

description: NaC4N3H6SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.38 Å) C–N bond length. The C–S bond length is 1.69 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.31 Å. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one C+3.50+, one N3-, and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.05 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C+3.50+ and one N3- atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.39 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a single-bond geometry to one C+3.50+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C+3.50+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one C+3.50+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one C+3.50+, and one H1+ atom.
DOI: 10.17188/1740072
title: Materials Data on LiSiPt2 by Materials Project

description: LiPt2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four lithium molecules and one Pt2Si framework. In the Pt2Si framework, Pt+1.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.58 Å. Si4- is bonded in a distorted body-centered cubic geometry to eight equivalent Pt+1.50+ atoms.
DOI: 10.17188/1740074
title: Materials Data on SbSeN 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: 10.17188/1740075
title: Materials Data on Rb2LiAsF6 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: 10.17188/1740076
title: Materials Data on Li2Ti3ZnO8 by Materials Project

description: Li2ZnTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. All Li–O bond lengths are 2.02 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (1.98 Å) and one longer (2.05 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti4+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Zn trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eleven OTi3Zn trigonal pyramids and edges with two equivalent OLi2Ti2 trigonal pyramids.
DOI: 10.17188/1740077
title: Materials Data on LiVCoO4 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: 10.17188/1740078
title: Materials Data on Sb2Te3 by Materials Project

description: Sb2Te3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Sb2Te3 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 square pyramids. There are a spread of Sb–Te bond distances ranging from 2.89–3.44 Å. In the second Sb3+ site, Sb3+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 square pyramids. There are a spread of Sb–Te bond distances ranging from 2.88–3.16 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sb3+ atoms. In the second Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms. In the third Te2- site, Te2- is bonded to five Sb3+ atoms to form distorted edge-sharing TeSb5 square pyramids.
DOI: 10.17188/1740079
title: Materials Data on LaCeRh4 by Materials Project

description: CeLaRh4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Ce–Rh bond lengths are 3.17 Å. La is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All La–Rh bond lengths are 3.17 Å. Rh is bonded to three equivalent Ce, three equivalent La, and six equivalent Rh atoms to form a mixture of edge, corner, and face-sharing RhLa3Ce3Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.70 Å.
DOI: 10.17188/1740080
title: Materials Data on Rb2HgAsF6 by Materials Project

description: Rb2HgAsF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent AsF6 octahedra. All Rb–F bond lengths are 3.35 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.72 Å. As2+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 1.99 Å. F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Hg2+, and one As2+ atom.
DOI: 10.17188/1740081
title: Materials Data on Li3Mn2F9 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: 10.17188/1740082
title: Materials Data on La4P9Rh8 by Materials Project

description: La4Rh8P9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to nine Rh and eight P atoms. There are a spread of La–Rh bond distances ranging from 3.19–3.39 Å. There are a spread of La–P bond distances ranging from 3.14–3.17 Å. In the second La site, La is bonded in a 1-coordinate geometry to eight Rh and eight P atoms. There are a spread of La–Rh bond distances ranging from 3.14–3.36 Å. There are a spread of La–P bond distances ranging from 2.92–3.18 Å. In the third La site, La is bonded in a 10-coordinate geometry to nine Rh and twelve P atoms. There are a spread of La–Rh bond distances ranging from 3.22–3.75 Å. There are a spread of La–P bond distances ranging from 3.22–3.80 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four La and four P atoms. There are two shorter (2.32 Å) and two longer (2.40 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four La and four P atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Rh–P bond lengths. In the third Rh site, Rh is bonded in a 10-coordinate geometry to five La and five P atoms. There are four shorter (2.40 Å) and one longer (2.57 Å) Rh–P bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to three La and six P atoms. There are four shorter (2.43 Å) and two longer (2.52 Å) Rh–P bond lengths. In the fifth Rh site, Rh is bonded in a 10-coordinate geometry to five La and five P atoms. There are three shorter (2.43 Å) and two longer (2.45 Å) Rh–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four La and five Rh atoms. In the second P site, P is bonded in a 8-coordinate geometry to four La and five Rh atoms. In the third P site, P is bonded in a 8-coordinate geometry to four La and four Rh atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to four La, three Rh, and one P atom. The P–P bond length is 2.10 Å.
DOI: 10.17188/1740083
title: Materials Data on BaPd by Materials Project

description: BaPd crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Ba–Pd bond lengths are 3.28 Å. Pd is bonded in a distorted body-centered cubic geometry to six equivalent Ba and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.83 Å.
DOI: 10.17188/1740084
title: Materials Data on NaCeP2H2CO7 by Materials Project

description: NaCeCP2H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five PCO3 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.44–2.65 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.13–2.84 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of P–O bond distances ranging from 1.53–1.55 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ce3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Ce3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one P5+ atom.
DOI: 10.17188/1740085
title: Materials Data on ErSbIr by Materials Project

description: ErIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to five equivalent Ir and six equivalent Sb atoms. There are a spread of Er–Ir bond distances ranging from 2.97–3.19 Å. There are a spread of Er–Sb bond distances ranging from 3.16–3.38 Å. Ir is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.67–2.77 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ir atoms.
DOI: 10.17188/1740086
title: Materials Data on NbReSi by Materials Project

description: NbReSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to six Re and five Si atoms. There are a spread of Nb–Re bond distances ranging from 2.80–2.89 Å. There are a spread of Nb–Si bond distances ranging from 2.67–2.99 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to six Re and five Si atoms. There are a spread of Nb–Re bond distances ranging from 2.93–3.21 Å. There are a spread of Nb–Si bond distances ranging from 2.65–2.70 Å. In the third Nb site, Nb is bonded in a 9-coordinate geometry to six Re and five Si atoms. There are four shorter (2.88 Å) and two longer (3.13 Å) Nb–Re bond lengths. There are a spread of Nb–Si bond distances ranging from 2.68–2.71 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to six Nb, two equivalent Re, and four Si atoms. Both Re–Re bond lengths are 2.93 Å. There are two shorter (2.51 Å) and two longer (2.58 Å) Re–Si bond lengths. In the second Re site, Re is bonded in a 8-coordinate geometry to six Nb, three Re, and four Si atoms. There are one shorter (2.98 Å) and one longer (3.02 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.43–2.56 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Nb and six Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Nb and three Re atoms.
DOI: 10.17188/1740087
title: Materials Data on La3TiGa5O14 by Materials Project

description: La3TiGa5O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.90 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Ti–O bond lengths are 1.99 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.81 Å) and three longer (1.87 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.87 Å) and two longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ga3+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ga3+ atoms.
DOI: 10.17188/1740088
title: Materials Data on Gd2MgSe4 by Materials Project

description: MgGd2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.74 Å) and four longer (3.32 Å) Mg–Se bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.85–3.29 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Gd3+ atoms.
DOI: 10.17188/1740089
title: Materials Data on CoSi4Ni3 by Materials Project

description: CoNi3Si4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Co2+ is bonded to six Si2- atoms to form distorted CoSi6 pentagonal pyramids that share corners with twelve NiSi6 octahedra, edges with two equivalent CoSi6 pentagonal pyramids, edges with four equivalent NiSi6 pentagonal pyramids, and faces with two equivalent NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Co–Si bond distances ranging from 2.27–2.35 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Si2- atoms to form distorted NiSi6 octahedra that share corners with four equivalent CoSi6 pentagonal pyramids, corners with eight equivalent NiSi6 pentagonal pyramids, edges with six NiSi6 octahedra, and faces with two equivalent CoSi6 pentagonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.28–2.39 Å. In the second Ni2+ site, Ni2+ is bonded to six Si2- atoms to form distorted NiSi6 pentagonal pyramids that share corners with twelve NiSi6 octahedra, edges with two equivalent NiSi6 pentagonal pyramids, edges with four equivalent CoSi6 pentagonal pyramids, and faces with two equivalent NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Ni–Si bond distances ranging from 2.27–2.39 Å. In the third Ni2+ site, Ni2+ is bonded to six Si2- atoms to form distorted NiSi6 octahedra that share corners with four equivalent NiSi6 pentagonal pyramids, corners with eight equivalent CoSi6 pentagonal pyramids, edges with six NiSi6 octahedra, and faces with two equivalent NiSi6 pentagonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.31–2.42 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 8-coordinate geometry to one Co2+, five Ni2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si2- site, Si2- is bonded in a 8-coordinate geometry to one Co2+, five Ni2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.68 Å. In the third Si2- site, Si2- is bonded in a 8-coordinate geometry to two equivalent Co2+, four Ni2+, and two equivalent Si2- atoms. In the fourth Si2- site, Si2- is bonded in a 8-coordinate geometry to two equivalent Co2+, four Ni2+, and two equivalent Si2- atoms.