cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1310063
title: Materials Data on Pm2TlCd by Materials Project

description: Pm2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Pm–Cd bond lengths are 3.35 Å. All Pm–Tl bond lengths are 3.35 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1310064
title: Materials Data on LiMg2Hg by Materials Project

description: LiMg2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.94 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Hg atoms. All Mg–Hg bond lengths are 2.94 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1310065
title: Materials Data on LiNbRh2 by Materials Project

description: LiNbRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Li–Rh bond lengths are 2.67 Å. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms. All Nb–Rh bond lengths are 2.67 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Nb atoms.
DOI: 10.17188/1310066
title: Materials Data on Yb4Ni13C4 by Materials Project

description: Yb4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.66–3.02 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Yb–Ni bond distances ranging from 2.66–3.16 Å. All Yb–C bond lengths are 2.68 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Yb and eight Ni atoms to form NiYb4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiYb4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.39 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Yb and two C atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Ni–C bond length. In the third Ni site, Ni is bonded in a linear geometry to four Yb and two equivalent C atoms. Both Ni–C bond lengths are 1.92 Å. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Yb, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.41 Å. The Ni–C bond length is 1.85 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Yb and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiYb4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C site, C is bonded in a 7-coordinate geometry to four equivalent Yb, two equivalent Ni, and one C atom. The C–C bond length is 1.34 Å.
DOI: 10.17188/1310067
title: Materials Data on Nd2SnHg by Materials Project

description: Nd2HgSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Sn atoms. All Nd–Hg bond lengths are 3.34 Å. All Nd–Sn bond lengths are 3.34 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1310068
title: Materials Data on EuCd3 by Materials Project

description: EuCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.21 Å) and six longer (3.71 Å) Eu–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Eu and four equivalent Cd atoms. All Cd–Cd bond lengths are 3.21 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent Eu and eight equivalent Cd atoms.
DOI: 10.17188/1310069
title: Materials Data on Ag2Cl3 by Materials Project

description: Ag2Cl3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ag+1.50+ is bonded to six equivalent Cl1- atoms to form a mixture of edge, corner, and face-sharing AgCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are three shorter (2.66 Å) and three longer (2.73 Å) Ag–Cl bond lengths. Cl1- is bonded to four equivalent Ag+1.50+ atoms to form a mixture of distorted edge and corner-sharing ClAg4 trigonal pyramids.
DOI: 10.17188/1310070
title: Materials Data on NdAl by Materials Project

description: AlNd crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Nd–Al bond distances ranging from 3.16–3.47 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Nd–Al bond distances ranging from 3.16–3.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight Nd and two equivalent Al atoms. Both Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded to eight Nd and four Al atoms to form a mixture of distorted face, edge, and corner-sharing AlNd8Al4 cuboctahedra. Both Al–Al bond lengths are 2.88 Å.
DOI: 10.17188/1310071
title: Materials Data on Ba2InBiS5 by Materials Project

description: Ba2BiInS5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.46 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and edges with two equivalent BiS6 octahedra. There are a spread of In–S bond distances ranging from 2.45–2.57 Å. Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share edges with two equivalent BiS6 octahedra and edges with two equivalent InS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.22 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Bi3+ atom to form SBa4Bi square pyramids that share corners with two equivalent SBa3InBi2 octahedra, corners with four equivalent SBa4In square pyramids, corners with two equivalent SBa3Bi2 trigonal bipyramids, edges with three equivalent SBa3InBi2 octahedra, edges with four SBa4Bi square pyramids, and edges with three equivalent SBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the second S2- site, S2- is bonded to three Ba2+, one In3+, and two equivalent Bi3+ atoms to form distorted SBa3InBi2 octahedra that share corners with six SBa4Bi square pyramids, corners with two equivalent SBa3Bi2 trigonal bipyramids, edges with two equivalent SBa3InBi2 octahedra, edges with three equivalent SBa4Bi square pyramids, edges with three equivalent SBa3Bi2 trigonal bipyramids, and a faceface with one SBa4In square pyramid. In the third S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form distorted SBa4In square pyramids that share corners with four equivalent SBa3InBi2 octahedra, corners with four equivalent SBa4Bi square pyramids, corners with four equivalent SBa3Bi2 trigonal bipyramids, edges with four SBa4Bi square pyramids, an edgeedge with one SBa3Bi2 trigonal bipyramid, and a faceface with one SBa3InBi2 octahedra. The corner-sharing octahedra tilt angles range from 42–67°. In the fourth S2- site, S2- is bonded to three Ba2+ and two equivalent Bi3+ atoms to form distorted SBa3Bi2 trigonal bipyramids that share corners with two equivalent SBa3InBi2 octahedra, corners with six SBa4Bi square pyramids, edges with three equivalent SBa3InBi2 octahedra, edges with four SBa4Bi square pyramids, and edges with two equivalent SBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Bi3+ atom.
DOI: 10.17188/1310072
title: Materials Data on Ta2NbOs by Materials Project

description: Ta2NbOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Os atoms. All Ta–Nb bond lengths are 2.80 Å. All Ta–Os bond lengths are 2.80 Å. Nb is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Os atoms. All Nb–Os bond lengths are 3.24 Å. Os is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Nb atoms.
DOI: 10.17188/1310073
title: Materials Data on Ta2NbIr by Materials Project

description: Ta2NbIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Ir atoms. All Ta–Nb bond lengths are 2.81 Å. All Ta–Ir bond lengths are 2.81 Å. Nb is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Ir atoms. All Nb–Ir bond lengths are 3.24 Å. Ir is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Nb atoms.
DOI: 10.17188/1310074
title: Materials Data on HoCl2 by Materials Project

description: HoCl2 is zeta iron carbide structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded to six equivalent Cl atoms to form a mixture of corner and edge-sharing HoCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.73 Å) and four longer (2.75 Å) Ho–Cl bond lengths. Cl is bonded in a 3-coordinate geometry to three equivalent Ho atoms.
DOI: 10.17188/1310075
title: Materials Data on HoSnRh2 by Materials Project

description: HoRh2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Sn atoms. All Ho–Rh bond lengths are 2.88 Å. All Ho–Sn bond lengths are 3.32 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.88 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Ho and eight equivalent Rh atoms.
DOI: 10.17188/1310076
title: Materials Data on AcCdHg2 by Materials Project

description: AcHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ac–Hg bond lengths are 3.31 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Cd atoms. All Hg–Cd bond lengths are 3.31 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1310077
title: Materials Data on YbSiPt2 by Materials Project

description: YbPt2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 3-coordinate geometry to three equivalent Si4- atoms. There are one shorter (2.95 Å) and two longer (2.97 Å) Yb–Si bond lengths. Pt1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.47–2.57 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Yb2+ and six equivalent Pt1+ atoms.
DOI: 10.17188/1310078
title: Materials Data on ErAgHg2 by Materials Project

description: ErAgHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a distorted body-centered cubic geometry to six equivalent Ag and eight equivalent Hg atoms. All Er–Ag bond lengths are 3.54 Å. All Er–Hg bond lengths are 3.06 Å. Ag is bonded in a 8-coordinate geometry to six equivalent Er and eight equivalent Hg atoms. All Ag–Hg bond lengths are 3.06 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Ag atoms.
DOI: 10.17188/1310079
title: Materials Data on Hf2N by Materials Project

description: Hf2N is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. There are one shorter (2.23 Å) and two longer (2.25 Å) Hf–N bond lengths. N is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 46°.
DOI: 10.17188/1310080
title: Materials Data on Ta2OsW by Materials Project

description: Ta2WOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Os atoms. All Ta–W bond lengths are 2.78 Å. All Ta–Os bond lengths are 2.78 Å. W is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Os is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1310081
title: Materials Data on Ta2NbRu by Materials Project

description: Ta2NbRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Ru atoms. All Ta–Nb bond lengths are 2.80 Å. All Ta–Ru bond lengths are 2.80 Å. Nb is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Ru atoms. All Nb–Ru bond lengths are 3.23 Å. Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Nb atoms.
DOI: 10.17188/1310082
title: Materials Data on Nd3MnAlS7 by Materials Project

description: Nd3MnAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.04 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.50 Å) and three longer (2.68 Å) Mn–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Nd3+ and one Al3+ atom to form distorted corner-sharing SNd3Al tetrahedra. In the second S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Mn2+ atoms to form distorted SNd3Mn2 square pyramids that share corners with two equivalent SNd3Mn2 square pyramids, corners with three equivalent SNd3Al tetrahedra, edges with four equivalent SNd3Mn2 square pyramids, and faces with two equivalent SNd3Mn2 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Al3+ atom.
DOI: 10.17188/1310083
title: Materials Data on HoMgAu2 by Materials Project

description: MgHoAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mg–Au bond lengths are 3.00 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ho–Au bond lengths are 3.00 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ho atoms.
DOI: 10.17188/1310084
title: Materials Data on Zn2NiRh by Materials Project

description: RhNiZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rh is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Rh–Zn bond lengths are 2.57 Å. Ni is bonded in a distorted body-centered cubic geometry to eight equivalent Zn atoms. All Ni–Zn bond lengths are 2.57 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Ni atoms.
DOI: 10.17188/1310085
title: Materials Data on PaCo3 by Materials Project

description: PaCo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Co atoms to form PaCo12 cuboctahedra that share corners with twelve equivalent PaCo12 cuboctahedra, edges with twenty-four equivalent CoPa4Co8 cuboctahedra, faces with six equivalent PaCo12 cuboctahedra, and faces with twelve equivalent CoPa4Co8 cuboctahedra. All Pa–Co bond lengths are 2.69 Å. Co is bonded to four equivalent Pa and eight equivalent Co atoms to form CoPa4Co8 cuboctahedra that share corners with twelve equivalent CoPa4Co8 cuboctahedra, edges with eight equivalent PaCo12 cuboctahedra, edges with sixteen equivalent CoPa4Co8 cuboctahedra, faces with four equivalent PaCo12 cuboctahedra, and faces with fourteen equivalent CoPa4Co8 cuboctahedra. All Co–Co bond lengths are 2.69 Å.
DOI: 10.17188/1310086
title: Materials Data on HoI3 by Materials Project

description: HoI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two HoI3 ribbons oriented in the (0, 0, 1) direction. Ho3+ is bonded to six equivalent I1- atoms to form distorted face-sharing HoI6 pentagonal pyramids. All Ho–I bond lengths are 3.05 Å. I1- is bonded in an L-shaped geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1310087
title: Materials Data on Nd2NiIr by Materials Project

description: Nd2IrNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Ni atoms. All Nd–Ir bond lengths are 3.07 Å. All Nd–Ni bond lengths are 3.07 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1310088
title: Materials Data on HoSbRh2 by Materials Project

description: HoRh2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Sb atoms. All Ho–Rh bond lengths are 2.88 Å. All Ho–Sb bond lengths are 3.33 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.88 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Ho and eight equivalent Rh atoms.
DOI: 10.17188/1310089
title: Materials Data on ZnCuPd2 by Materials Project

description: Pd2CuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Zn atoms. All Pd–Cu bond lengths are 2.63 Å. All Pd–Zn bond lengths are 2.63 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1310090
title: Materials Data on HoCl3 by Materials Project

description: HoCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two HoCl3 ribbons oriented in the (0, 0, 1) direction. Ho3+ is bonded to six equivalent Cl1- atoms to form distorted face-sharing HoCl6 pentagonal pyramids. All Ho–Cl bond lengths are 2.66 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1310091
title: Materials Data on Na3Np(HO3)2 by Materials Project

description: Na3Np(HO3)2 crystallizes in the orthorhombic Fdd2 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 distorted NaO6 octahedra that share corners with eight equivalent NaO4 tetrahedra and edges with three equivalent NpO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–77°. There are a spread of Na–O bond distances ranging from 2.29–2.34 Å. Np7+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with eight equivalent NaO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Np–O bond distances ranging from 1.93–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Np7+ atom to form corner-sharing ONa3Np tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Np7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Np7+, and one H1+ atom.
DOI: 10.17188/1310092
title: Materials Data on Nd3SiAgS7 by Materials Project

description: Nd3AgSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.11 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Ag–S bond lengths are 2.46 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Ag1+ atom.
DOI: 10.17188/1310093
title: Materials Data on NdTlAu2 by Materials Project

description: NdAu2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Nd–Au bond lengths are 3.13 Å. Au is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Tl atoms. All Au–Tl bond lengths are 3.13 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1310094
title: Materials Data on NdSnAu2 by Materials Project

description: NdAu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Nd–Au bond lengths are 3.11 Å. Au is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Sn atoms. All Au–Sn bond lengths are 3.11 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.