cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275818
title: Materials Data on BaThBr6 by Materials Project

description: BaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two BaThBr6 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.14–3.41 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.97–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Th4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Th4+ atoms.
DOI: 10.17188/1275819
title: Materials Data on NdSbPd by Materials Project

description: NdPdSb crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight equivalent Pd and four equivalent Sb atoms to form a mixture of edge and face-sharing NdSb4Pd8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.39 Å) Nd–Pd bond lengths. There are two shorter (3.28 Å) and two longer (3.34 Å) Nd–Sb bond lengths. In the second Nd site, Nd is bonded to four equivalent Pd and eight equivalent Sb atoms to form a mixture of edge and face-sharing NdSb8Pd4 cuboctahedra. There are two shorter (3.37 Å) and two longer (3.42 Å) Nd–Pd bond lengths. There are four shorter (3.35 Å) and four longer (3.39 Å) Nd–Sb bond lengths. Pd is bonded in a 9-coordinate geometry to six Nd, one Pd, and two equivalent Sb atoms. The Pd–Pd bond length is 2.73 Å. Both Pd–Sb bond lengths are 2.61 Å. Sb is bonded in a 9-coordinate geometry to six Nd, two equivalent Pd, and one Sb atom. The Sb–Sb bond length is 2.91 Å.
DOI: 10.17188/1275820
title: Materials Data on V2Ga8Cu3 by Materials Project

description: V2Cu3Ga8 crystallizes in the cubic I-43d space group. The structure is three-dimensional. V is bonded in a 11-coordinate geometry to three equivalent Cu and eight Ga atoms. All V–Cu bond lengths are 2.83 Å. There are a spread of V–Ga bond distances ranging from 2.55–2.58 Å. Cu is bonded in a 11-coordinate geometry to two equivalent V, one Cu, and eight Ga atoms. The Cu–Cu bond length is 2.85 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent V, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 2.72 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent V, three equivalent Cu, and three equivalent Ga atoms.
DOI: 10.17188/1275822
title: Materials Data on Pr4Te3N2 by Materials Project

description: Pr4N2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and five Te2- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Pr–N bond lengths. There are a spread of Pr–Te bond distances ranging from 3.36–3.57 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent Te2- atoms. Both Pr–N bond lengths are 2.36 Å. There are two shorter (3.29 Å) and two longer (3.33 Å) Pr–Te bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Te2- atoms. Both Pr–N bond lengths are 2.35 Å. There are a spread of Pr–Te bond distances ranging from 3.13–3.55 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with four equivalent TePr6 octahedra, an edgeedge with one TePr6 octahedra, and edges with two equivalent NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–66°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Pr3+ atoms to form distorted TePr6 octahedra that share corners with eight equivalent NPr4 tetrahedra, edges with two equivalent NPr4 tetrahedra, and faces with two equivalent TePr6 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Pr3+ atoms.
DOI: 10.17188/1275823
title: Materials Data on Tb2In16Pt7 by Materials Project

description: Tb2Pt7In16 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Pt and ten In atoms. All Tb–Pt bond lengths are 3.21 Å. There are a spread of Tb–In bond distances ranging from 3.32–3.40 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.78–2.90 Å. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.79 Å. In the third Pt site, Pt is bonded in a body-centered cubic geometry to eight In atoms. There are four shorter (2.77 Å) and four longer (2.80 Å) Pt–In bond lengths. There are five inequivalent In sites. In the first In site, In is bonded in a distorted trigonal non-coplanar geometry to three Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Tb and four Pt atoms. In the third In site, In is bonded in a 4-coordinate geometry to one Tb and four Pt atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to one Tb, three Pt, and two equivalent In atoms. Both In–In bond lengths are 3.26 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to four equivalent Tb, two equivalent Pt, and five In atoms. The In–In bond length is 2.96 Å.
DOI: 10.17188/1275824
title: Materials Data on U(FeP)2 by Materials Project

description: U(FeP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent P atoms. All U–Fe bond lengths are 3.01 Å. All U–P bond lengths are 2.93 Å. Fe is bonded to four equivalent U and four equivalent P atoms to form a mixture of distorted edge, face, and corner-sharing FeU4P4 tetrahedra. All Fe–P bond lengths are 2.23 Å. P is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Fe, and one P atom. The P–P bond length is 2.32 Å.
DOI: 10.17188/1275825
title: Materials Data on ScBi by Materials Project

description: ScBi is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing ScBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Bi bond lengths are 3.02 Å. Bi is bonded to six equivalent Sc atoms to form a mixture of edge and corner-sharing BiSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1275826
title: Materials Data on Cd3As2 by Materials Project

description: Cd3As2 is Hausmannite-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.69–3.05 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.65–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.71–3.10 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms.
DOI: 10.17188/1275827
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-4H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the sixth Si4+ site, Si4+ is bonded to four equivalent C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the third C4- site, C4- is bonded to four equivalent Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the sixth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å.
DOI: 10.17188/1275829
title: Materials Data on Ca2Si5N8 by Materials Project

description: Ca2Si5N8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.41–3.07 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.41–3.08 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Ca2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 3-coordinate geometry to one Ca2+ and three Si4+ atoms. In the eighth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms.
DOI: 10.17188/1275837
title: Materials Data on Nd4Te3N2 by Materials Project

description: Nd4N2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and five Te2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Nd–N bond lengths. There are a spread of Nd–Te bond distances ranging from 3.34–3.55 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent Te2- atoms. Both Nd–N bond lengths are 2.34 Å. There are two shorter (3.26 Å) and two longer (3.30 Å) Nd–Te bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Te2- atoms. Both Nd–N bond lengths are 2.32 Å. There are a spread of Nd–Te bond distances ranging from 3.11–3.54 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with four equivalent TeNd6 octahedra, an edgeedge with one TeNd6 octahedra, and edges with two equivalent NNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–67°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the second Te2- site, Te2- is bonded to six Nd3+ atoms to form distorted TeNd6 octahedra that share corners with eight equivalent NNd4 tetrahedra, edges with two equivalent NNd4 tetrahedra, and faces with two equivalent TeNd6 octahedra.
DOI: 10.17188/1275839
title: Materials Data on Hg6BiAs4Cl7 by Materials Project

description: Hg6As4BiCl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 7-coordinate geometry to two As2- and five Cl1- atoms. Both Hg–As bond lengths are 2.58 Å. There are a spread of Hg–Cl bond distances ranging from 3.18–3.50 Å. Bi3+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Bi–Cl bond lengths are 2.73 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded to three equivalent Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.50 Å. In the second As2- site, As2- is bonded to three equivalent Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Hg2+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Hg2+ atoms.
DOI: 10.17188/1275841
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. All Mg–Si bond lengths are 3.28 Å. Si4- is bonded in a 12-coordinate geometry to twelve equivalent Mg2+ atoms.
DOI: 10.17188/1275842
title: Materials Data on Ta6Co16Si7 by Materials Project

description: Ta6Co16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to eight Co and four equivalent Si atoms. There are four shorter (2.65 Å) and four longer (2.74 Å) Ta–Co bond lengths. All Ta–Si bond lengths are 2.84 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to three equivalent Ta, six Co, and four Si atoms. There are three shorter (2.52 Å) and three longer (2.64 Å) Co–Co bond lengths. There are one shorter (2.29 Å) and three longer (2.46 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ta, six Co, and three equivalent Si atoms. All Co–Co bond lengths are 2.65 Å. All Co–Si bond lengths are 2.28 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Si site, Si is bonded to four equivalent Ta and eight Co atoms to form a mixture of face and corner-sharing SiTa4Co8 cuboctahedra.
DOI: 10.17188/1275843
title: Materials Data on Ba4Ag3Ge20 by Materials Project

description: Ba4Ag3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ag and eight equivalent Ge atoms. All Ba–Ag bond lengths are 3.90 Å. All Ba–Ge bond lengths are 3.70 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.49 Å) and twelve longer (3.62 Å) Ba–Ge bond lengths. Ag is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing AgBa4Ge4 tetrahedra. All Ag–Ge bond lengths are 2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Ba, one Ag, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1275844
title: Materials Data on Mo3Pt2N by Materials Project

description: Pt2Mo3N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo+2.33+ is bonded in a bent 150 degrees geometry to six equivalent Pt2- and two equivalent N3- atoms. There are a spread of Mo–Pt bond distances ranging from 2.76–2.93 Å. Both Mo–N bond lengths are 2.17 Å. Pt2- is bonded to nine equivalent Mo+2.33+ and three equivalent Pt2- atoms to form PtMo9Pt3 cuboctahedra that share corners with fifteen equivalent PtMo9Pt3 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with ten equivalent PtMo9Pt3 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Pt–Pt bond lengths are 2.61 Å. N3- is bonded to six equivalent Mo+2.33+ atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with six equivalent PtMo9Pt3 cuboctahedra, and faces with eight equivalent PtMo9Pt3 cuboctahedra. The corner-sharing octahedral tilt angles are 26°.
DOI: 10.17188/1275845
title: Materials Data on LaSe2 by Materials Project

description: LaSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.32 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Se+1.50- atom. The Se–Se bond length is 2.52 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 trigonal bipyramids.
DOI: 10.17188/1275846
title: Materials Data on Sm3(Ge3Pt2)2 by Materials Project

description: Sm3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.33–3.41 Å. There are a spread of Sm–Ge bond distances ranging from 3.24–3.45 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.23–3.30 Å. There are a spread of Sm–Ge bond distances ranging from 3.08–3.13 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.30–3.37 Å. There are a spread of Sm–Ge bond distances ranging from 3.28–3.46 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.70 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.71 Å. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.53 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Sm and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.55 Å) Pt–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three Pt, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Pt atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Sm and four Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three Pt, and one Ge atom. In the fifth Ge site, Ge is bonded in a distorted trigonal planar geometry to four Sm and three Pt atoms. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Sm and four Pt atoms.
DOI: 10.17188/1275847
title: Materials Data on YOs2 by Materials Project

description: YOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are nine shorter (3.13 Å) and three longer (3.15 Å) Y–Os bond lengths. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Y3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsY6Os6 cuboctahedra. All Os–Os bond lengths are 2.73 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Y3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsY6Os6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.76 Å) Os–Os bond lengths.
DOI: 10.17188/1275848
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of six CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275849
title: Materials Data on ScNi5 by Materials Project

description: ScNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.73 Å) and twelve longer (3.08 Å) Sc–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sc and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiSc4Ni8 cuboctahedra. There are four shorter (2.36 Å) and four longer (2.40 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Sc and nine Ni atoms to form distorted NiSc3Ni9 cuboctahedra that share corners with twenty-one NiSc4Ni8 cuboctahedra, edges with six equivalent NiSc3Ni9 cuboctahedra, and faces with twenty-three NiSc4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.73 Å.