cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266535
title: Materials Data on NbPO5 by Materials Project

description: NbOPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–O bond distances ranging from 1.92–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Nb–O bond distances ranging from 1.92–2.07 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 four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–28°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.
DOI: 10.17188/1266536
title: Materials Data on Mo2As3 by Materials Project

description: Mo2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.53–2.61 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.55–2.63 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 3.01 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four Mo+4.50+ atoms. In the third As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 2.50 Å.
DOI: 10.17188/1266537
title: Materials Data on Ca2B5Os3 by Materials Project

description: Ca2Os3B5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to two equivalent Os+0.33- and seven B+0.60- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) Ca–Os bond lengths. There are a spread of Ca–B bond distances ranging from 2.70–3.20 Å. There are two inequivalent Os+0.33- sites. In the first Os+0.33- site, Os+0.33- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and six B+0.60- atoms. There are a spread of Os–B bond distances ranging from 2.18–2.25 Å. In the second Os+0.33- site, Os+0.33- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There are a spread of Os–B bond distances ranging from 1.96–2.27 Å. There are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded to four equivalent Ca2+ and two equivalent Os+0.33- atoms to form edge-sharing BCa4Os2 octahedra. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Ca2+, three Os+0.33-, and two B+0.60- atoms. There is one shorter (1.66 Å) and one longer (1.72 Å) B–B bond length. In the third B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to three equivalent Ca2+, four Os+0.33-, and one B+0.60- atom.
DOI: 10.17188/1266538
title: Materials Data on Ce2Zn17 by Materials Project

description: Ce2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.14–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Ce and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.97 Å. In the second Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form ZnCe2Zn10 cuboctahedra that share corners with twenty-two ZnCe2Zn10 cuboctahedra, edges with ten ZnCe3Zn9 cuboctahedra, and faces with eighteen ZnCe2Zn10 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.65 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.77 Å. In the fourth Zn site, Zn is bonded to three equivalent Ce and nine Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.58 Å.
DOI: 10.17188/1266539
title: Materials Data on BaGa2(GeO4)2 by Materials Project

description: BaGa2Ge2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.26 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four GaO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1266540
title: Materials Data on Se by Materials Project

description: Se is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclooctaselenium molecules. there are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to two Se atoms. Both Se–Se bond lengths are 2.36 Å. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the third Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.37 Å. In the fourth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the fifth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the sixth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.37 Å. In the seventh Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the eighth Se site, Se is bonded in a water-like geometry to two Se atoms.
DOI: 10.17188/1266541
title: Materials Data on Mg(AlCl4)2 by Materials Project

description: Mg(AlCl4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Mg(AlCl4)2 ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are two shorter (2.53 Å) and four longer (2.56 Å) Mg–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one MgCl6 octahedra and an edgeedge with one MgCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.10 Å) and three longer (2.19 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Mg2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Mg2+ and one Al3+ atom.
DOI: 10.17188/1266542
title: Materials Data on Ga2H6(SeO4)3 by Materials Project

description: Ga2H6(SeO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.98 Å) and three longer (2.03 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.05 Å) Ga–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms.
DOI: 10.17188/1266543
title: Materials Data on Pr5Si4 by Materials Project

description: Pr5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing PrSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pr–Si bond distances ranging from 3.15–3.21 Å. In the second Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of face, edge, and corner-sharing PrSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Pr–Si bond distances ranging from 3.18–3.37 Å. In the third Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing PrSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Pr–Si bond distances ranging from 2.99–3.14 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Pr+3.20+ and one Si4- atom. The Si–Si bond length is 2.47 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Pr+3.20+ and one Si4- atom.
DOI: 10.17188/1266546
title: Materials Data on Hg3S2ICl by Materials Project

description: Hg3S2ICl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2-, two equivalent I1-, and two equivalent Cl1- atoms. Both Hg–S bond lengths are 2.46 Å. Both Hg–I bond lengths are 3.61 Å. Both Hg–Cl bond lengths are 3.02 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2-, three I1-, and one Cl1- atom to form distorted HgS2I3Cl octahedra that share corners with four equivalent HgS2I2Cl2 octahedra and an edgeedge with one HgS2I3Cl octahedra. The corner-sharing octahedral tilt angles are 61°. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.24 Å) and two longer (3.62 Å) Hg–I bond lengths. The Hg–Cl bond length is 3.20 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2-, two equivalent I1-, and two equivalent Cl1- atoms to form distorted HgS2I2Cl2 octahedra that share corners with four equivalent HgS2I3Cl octahedra and edges with two equivalent HgS2I2Cl2 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Hg–S bond lengths are 2.43 Å. Both Hg–I bond lengths are 3.34 Å. Both Hg–Cl bond lengths are 3.46 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Hg–S bond lengths are 2.47 Å. There are one shorter (3.08 Å) and one longer (3.25 Å) Hg–I bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2-, one I1-, and two Cl1- atoms. Both Hg–S bond lengths are 2.48 Å. The Hg–I bond length is 3.36 Å. There are one shorter (2.74 Å) and one longer (3.39 Å) Hg–Cl bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ and one I1- atom. The S–I bond length is 4.00 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Hg2+ and two equivalent S2- atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.
DOI: 10.17188/1266547
title: Materials Data on CsFe2S3 by Materials Project

description: CsFe2S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.98 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.18 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1266552
title: Materials Data on CsEr2Cu3Se5 by Materials Project

description: CsEr2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.49–3.63 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent ErSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Er–Se bond distances ranging from 2.81–2.92 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are two shorter (2.39 Å) and two longer (2.75 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ErSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent ErSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are two shorter (2.50 Å) and two longer (2.53 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded to one Cs1+, three equivalent Er3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsEr3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°.
DOI: 10.17188/1266553
title: Materials Data on Sr5Cd3 by Materials Project

description: Sr5Cd3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Cd atoms to form a mixture of distorted edge, corner, and face-sharing SrCd5 trigonal bipyramids. There are a spread of Sr–Cd bond distances ranging from 3.56–3.66 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Cd atoms. All Sr–Cd bond lengths are 3.44 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. The Cd–Cd bond length is 3.00 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.
DOI: 10.17188/1266554
title: Materials Data on Sc3(Si2Ni)2 by Materials Project

description: Sc3(NiSi2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.85 Å. In the second Sc2+ site, Sc2+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.83–3.02 Å. In the third Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to seven Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.68–3.15 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to five Si2- atoms to form distorted NiSi5 square pyramids that share corners with two equivalent NiSi5 square pyramids, a cornercorner with one NiSi4 tetrahedra, and edges with two equivalent NiSi5 square pyramids. There are a spread of Ni–Si bond distances ranging from 2.33–2.42 Å. In the second Ni1+ site, Ni1+ is bonded to four Si2- atoms to form NiSi4 tetrahedra that share a cornercorner with one NiSi5 square pyramid, corners with two equivalent NiSi4 tetrahedra, and edges with two equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.27–2.35 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six Sc2+, two Ni1+, and one Si2- atom. The Si–Si bond length is 2.41 Å. In the second Si2- site, Si2- is bonded in a 1-coordinate geometry to four Sc2+, three equivalent Ni1+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.54 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to six Sc2+, three equivalent Ni1+, and one Si2- atom. The Si–Si bond length is 2.43 Å. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to six Sc2+, one Ni1+, and two Si2- atoms.
DOI: 10.17188/1266555
title: Materials Data on MgCo by Materials Project

description: MgCo crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six Co atoms. There are a spread of Mg–Co bond distances ranging from 2.79–2.81 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to six equivalent Mg and six Co atoms. There are three shorter (2.42 Å) and three longer (2.49 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six equivalent Mg and six equivalent Co atoms to form face-sharing CoMg6Co6 cuboctahedra.
DOI: 10.17188/1266556
title: Materials Data on Sc5(Co2Si5)2 by Materials Project

description: Sc5Co4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to twelve Si+1.60- atoms to form ScSi12 cuboctahedra that share corners with eight equivalent CoSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent CoSi5 trigonal bipyramids. There are eight shorter (2.79 Å) and four longer (3.03 Å) Sc–Si bond lengths. In the second Sc2+ site, Sc2+ is bonded to eight Si+1.60- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent CoSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent CoSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.69–2.84 Å. In the third Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.60- atoms. There are a spread of Sc–Si bond distances ranging from 2.97–3.07 Å. Co+1.50+ is bonded to five Si+1.60- atoms to form distorted CoSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent CoSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.22–2.35 Å. There are three inequivalent Si+1.60- sites. In the first Si+1.60- site, Si+1.60- is bonded in a 9-coordinate geometry to six Sc2+, two equivalent Co+1.50+, and one Si+1.60- atom. The Si–Si bond length is 2.33 Å. In the second Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five Sc2+, two equivalent Co+1.50+, and three Si+1.60- atoms. There are one shorter (2.47 Å) and two longer (2.77 Å) Si–Si bond lengths. In the third Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to four Sc2+, two equivalent Co+1.50+, and four Si+1.60- atoms. Both Si–Si bond lengths are 2.79 Å.