cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205694
title: Materials Data on Ca3(GaPd)2 by Materials Project

description: Ca3(PdGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four equivalent Pd and five Ga atoms. There are a spread of Ca–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Ca–Ga bond distances ranging from 3.13–3.48 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Pd and three equivalent Ga atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Ca–Pd bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.07–3.21 Å. Pd is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.59–2.64 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Ca and four equivalent Pd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Pd atoms.
DOI: 10.17188/1205695
title: Materials Data on Ca3Ga3Ir2 by Materials Project

description: Ca3Ir2Ga3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to three equivalent Ir and seven Ga atoms. There are a spread of Ca–Ir bond distances ranging from 3.06–3.22 Å. There are a spread of Ca–Ga bond distances ranging from 3.13–3.46 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ir and five Ga atoms. There are two shorter (3.16 Å) and two longer (3.38 Å) Ca–Ir bond lengths. There are a spread of Ca–Ga bond distances ranging from 2.96–3.41 Å. Ir is bonded in a 4-coordinate geometry to five Ca and four Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.50–2.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ir atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ir atoms.
DOI: 10.17188/1205696
title: Materials Data on Na5TlSn3 by Materials Project

description: Na5TlSn3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.18–3.61 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to one Tl and four Sn atoms. The Na–Tl bond length is 3.34 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.71 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to two equivalent Tl and three Sn atoms. There are one shorter (3.23 Å) and one longer (3.40 Å) Na–Tl bond lengths. There are a spread of Na–Sn bond distances ranging from 3.17–3.39 Å. In the fourth Na site, Na is bonded in a 2-coordinate geometry to two equivalent Tl and five Sn atoms. There are one shorter (3.24 Å) and one longer (3.76 Å) Na–Tl bond lengths. There are a spread of Na–Sn bond distances ranging from 3.19–3.66 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to one Tl and five Sn atoms. The Na–Tl bond length is 3.24 Å. There are a spread of Na–Sn bond distances ranging from 3.26–3.69 Å. Tl is bonded in a 9-coordinate geometry to six Na and three Sn atoms. There are two shorter (3.18 Å) and one longer (3.21 Å) Tl–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms. The Sn–Sn bond length is 2.96 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms.
DOI: 10.17188/1205697
title: Materials Data on K4GaAu8 by Materials Project

description: K4Au8Ga crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.44–3.86 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to ten Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.45–3.84 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.52–3.70 Å. In the fourth K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.45–3.80 Å. There are seven inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded in a 1-coordinate geometry to five K1+, two Au+0.75-, and one Ga2+ atom. There are one shorter (2.87 Å) and one longer (2.89 Å) Au–Au bond lengths. The Au–Ga bond length is 2.50 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted single-bond geometry to five K1+, three Au+0.75-, and one Ga2+ atom. There are two shorter (2.81 Å) and one longer (2.84 Å) Au–Au bond lengths. The Au–Ga bond length is 2.47 Å. In the third Au+0.75- site, Au+0.75- is bonded in a distorted single-bond geometry to six K1+, three Au+0.75-, and one Ga2+ atom. There are two shorter (2.81 Å) and one longer (2.86 Å) Au–Au bond lengths. The Au–Ga bond length is 2.48 Å. In the fourth Au+0.75- site, Au+0.75- is bonded to six K1+ and six Au+0.75- atoms to form AuK6Au6 cuboctahedra that share corners with two equivalent GaAu4 tetrahedra and edges with six AuK6Au6 cuboctahedra. All Au–Au bond lengths are 2.87 Å. In the fifth Au+0.75- site, Au+0.75- is bonded to six K1+ and six Au+0.75- atoms to form AuK6Au6 cuboctahedra that share corners with four equivalent GaAu4 tetrahedra and edges with six AuK6Au6 cuboctahedra. Both Au–Au bond lengths are 2.84 Å. In the sixth Au+0.75- site, Au+0.75- is bonded in a 11-coordinate geometry to five K1+ and six Au+0.75- atoms. Both Au–Au bond lengths are 2.86 Å. In the seventh Au+0.75- site, Au+0.75- is bonded in a 12-coordinate geometry to four K1+ and six Au+0.75- atoms. Both Au–Au bond lengths are 2.96 Å. Ga2+ is bonded to four Au+0.75- atoms to form GaAu4 tetrahedra that share corners with three AuK6Au6 cuboctahedra.
DOI: 10.17188/1205698
title: Materials Data on Ga5Pd13 by Materials Project

description: Pd13Ga5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four Ga atoms. There are two shorter (2.56 Å) and two longer (2.77 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to one Pd and five Ga atoms. The Pd–Pd bond length is 2.77 Å. There are a spread of Pd–Ga bond distances ranging from 2.63–2.93 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Pd and four Ga atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–2.87 Å. There are a spread of Pd–Ga bond distances ranging from 2.61–2.70 Å. In the fourth Pd site, Pd is bonded to ten Pd and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing PdGa2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.79–2.84 Å. Both Pd–Ga bond lengths are 2.73 Å. In the fifth Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Pd and four Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.54–2.98 Å. In the sixth Pd site, Pd is bonded in a 3-coordinate geometry to three Ga atoms. There are two shorter (2.58 Å) and one longer (2.71 Å) Pd–Ga bond lengths. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to four Ga atoms. There are two shorter (2.56 Å) and two longer (2.91 Å) Pd–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1205699
title: Materials Data on K2SnBi by Materials Project

description: K2SnBi crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to four equivalent Sn and four equivalent Bi atoms. There are two shorter (3.88 Å) and two longer (4.09 Å) K–Sn bond lengths. There are a spread of K–Bi bond distances ranging from 3.62–3.90 Å. In the second K site, K is bonded in a 2-coordinate geometry to four equivalent Sn and four equivalent Bi atoms. There are two shorter (3.95 Å) and two longer (4.05 Å) K–Sn bond lengths. There are a spread of K–Bi bond distances ranging from 3.66–3.89 Å. Sn is bonded to eight K, two equivalent Sn, and two equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing SnK8Sn2Bi2 cuboctahedra. Both Sn–Sn bond lengths are 3.32 Å. Both Sn–Bi bond lengths are 3.08 Å. Bi is bonded in a 10-coordinate geometry to eight K and two equivalent Sn atoms.
DOI: 10.17188/1205700
title: Materials Data on NbI5 by Materials Project

description: NbI5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NbI5 ribbons oriented in the (0, 1, 0) direction. Nb5+ is bonded to six I1- atoms to form corner-sharing NbI6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–I bond distances ranging from 2.68–3.01 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb5+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1205701
title: Materials Data on Li3NbO4 by Materials Project

description: Li3NbO4 is Caswellsilverite-like structured and crystallizes in the cubic I23 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are three shorter (1.91 Å) and three longer (2.19 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Nb5+ atoms to form a mixture of edge and corner-sharing OLi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°.
DOI: 10.17188/1205702
title: Materials Data on PNF2 by Materials Project

description: PNF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PNF2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.56 Å. Both P–F bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.56 Å. Both P–F bond lengths are 1.56 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1205703
title: Materials Data on Sm(GePd)2 by Materials Project

description: Sm(PdGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All Sm–Pd bond lengths are 3.34 Å. All Sm–Ge bond lengths are 3.30 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1205704
title: Materials Data on CeGaNi by Materials Project

description: CeNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.87 Å) and one longer (2.90 Å) Ce–Ni bond lengths. There are two shorter (3.09 Å) and four longer (3.22 Å) Ce–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to three equivalent Ce and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.69 Å. Ga is bonded to six equivalent Ce, four Ni, and two equivalent Ga atoms to form a mixture of distorted edge, corner, and face-sharing GaCe6Ga2Ni4 cuboctahedra. Both Ga–Ga bond lengths are 2.84 Å.
DOI: 10.17188/1205705
title: Materials Data on RbGa3 by Materials Project

description: RbGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Rb and twelve Ga atoms. All Rb–Rb bond lengths are 3.76 Å. There are four shorter (3.65 Å) and eight longer (3.82 Å) Rb–Ga bond lengths. In the second Rb site, Rb is bonded in a 12-coordinate geometry to three Rb and sixteen Ga atoms. The Rb–Rb bond length is 3.71 Å. There are a spread of Rb–Ga bond distances ranging from 3.76–4.15 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.57 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Rb and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five Rb and five Ga atoms. The Ga–Ga bond length is 2.49 Å.
DOI: 10.17188/1205706
title: Materials Data on AgTe2Au by Materials Project

description: AuTeAgTe crystallizes in the orthorhombic Pmma space group. The structure is one-dimensional and consists of one AgTe ribbon oriented in the (0, 0, 1) direction and one AuTe ribbon oriented in the (0, 0, 1) direction. In the AgTe ribbon, Ag1+ is bonded in a distorted linear geometry to two equivalent Te2- atoms. Both Ag–Te bond lengths are 2.72 Å. Te2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ atoms. In the AuTe ribbon, Au3+ is bonded in a distorted linear geometry to two equivalent Te2- atoms. Both Au–Te bond lengths are 2.71 Å. Te2- is bonded in a distorted water-like geometry to two equivalent Au3+ atoms.
DOI: 10.17188/1205707
title: Materials Data on Li2Sn2Au by Materials Project

description: Li2AuSn2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four Sn atoms. All Au–Sn bond lengths are 2.78 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Li bond lengths are 3.03 Å. Both Sn–Sn bond lengths are 3.00 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Li bond lengths are 3.03 Å. Both Sn–Au bond lengths are 2.78 Å. Both Sn–Sn bond lengths are 3.00 Å. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Au bond lengths are 2.78 Å. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.00 Å.
DOI: 10.17188/1205708
title: Materials Data on BaPt by Materials Project

description: PtBa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms. All Ba–Pt bond lengths are 3.29 Å. Pt2- is bonded in a body-centered cubic geometry to six equivalent Ba2+ and two equivalent Pt2- atoms. Both Pt–Pt bond lengths are 2.73 Å.
DOI: 10.17188/1205709
title: Materials Data on Mg29Ir4 by Materials Project

description: Mg29Ir4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Ir atom. Both Mg–Mg bond lengths are 3.19 Å. The Mg–Ir bond length is 2.82 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.69 Å) and one longer (2.89 Å) Mg–Ir bond lengths. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 3.05 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Ir atom. The Mg–Mg bond length is 2.97 Å. The Mg–Ir bond length is 2.77 Å. In the sixth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.83 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to one Ir atom. The Mg–Ir bond length is 2.89 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. The Mg–Mg bond length is 2.96 Å. In the ninth Mg site, Mg is bonded in a tetrahedral geometry to four equivalent Mg atoms. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.78 Å) and one longer (2.95 Å) Mg–Ir bond lengths. In the eleventh Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.83 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Mg atoms to form a mixture of corner and face-sharing IrMg12 cuboctahedra. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Ir site, Ir is bonded to twelve Mg atoms to form corner-sharing IrMg12 cuboctahedra.
DOI: 10.17188/1205710
title: Materials Data on PbF2 by Materials Project

description: PbF2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pb2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Pb–F bond lengths are 2.60 Å. F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.
DOI: 10.17188/1205711
title: Materials Data on ScCd7 by Materials Project

description: ScCd7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded to fourteen Cd atoms to form a mixture of distorted corner and face-sharing ScCd14 cuboctahedra. There are a spread of Sc–Cd bond distances ranging from 3.17–3.78 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sc and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.28 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sc and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.36 Å. In the third Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sc and nine Cd atoms. There are two shorter (2.97 Å) and one longer (3.16 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Sc and ten Cd atoms.
DOI: 10.17188/1205712
title: Materials Data on Mg9Sn5 by Materials Project

description: Mg9Sn5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to four Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.90–3.04 Å. In the second Mg site, Mg is bonded to four Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.89–2.99 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.00–3.18 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.00–3.18 Å. In the fifth Mg site, Mg is bonded to four Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.88–2.98 Å. In the sixth Mg site, Mg is bonded to four Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.90–3.06 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to nine Mg atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to nine Mg atoms.