cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190729
title: Materials Data on Ba(SiIr)2 by Materials Project

description: Ba(IrSi)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.53 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing IrSi4 tetrahedra. There are a spread of Ir–Si bond distances ranging from 2.34–2.44 Å. In the second Ir3+ site, Ir3+ is bonded to four Si4- atoms to form a mixture of distorted corner and edge-sharing IrSi4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.44 Å) Ir–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Ir3+ atoms.
DOI: 10.17188/1190730
title: Materials Data on NaCa3IrO6 by Materials Project

description: NaCa3IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.36 Å. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. Ir5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.00 Å. O2- is bonded in a 6-coordinate geometry to one Na1+, four equivalent Ca2+, and one Ir5+ atom.
DOI: 10.17188/1190731
title: Materials Data on K3P6N11 by Materials Project

description: K3P6N11 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.48 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are two shorter (3.13 Å) and six longer (3.31 Å) K–N bond lengths. P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.72 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one K1+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a water-like geometry to four K1+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms.
DOI: 10.17188/1190732
title: Materials Data on BaMgF4 by Materials Project

description: BaMgF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.09 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Mg–F bond distances ranging from 1.97–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mg2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Mg2+ atom.
DOI: 10.17188/1190733
title: Materials Data on Rb4Ta2S11 by Materials Project

description: Rb4Ta2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.78 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.46–4.01 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.83 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.84 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Ta5+ atom. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two Rb1+, two Ta5+, and one S+1.27- atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to three Rb1+ and two Ta5+ atoms. In the sixth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the seventh S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. In the eighth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. In the ninth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Rb1+ and one Ta5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the eleventh S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two Rb1+, two Ta5+, and one S+1.27- atom.
DOI: 10.17188/1190734
title: Materials Data on Cs4Ta2S11 by Materials Project

description: Cs4Ta2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.44–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.04 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.98 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.85 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Cs1+, one Ta5+, and one S+1.27- atom. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fourth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. In the sixth S+1.27- site, S+1.27- is bonded in a distorted L-shaped geometry to three Cs1+ and two Ta5+ atoms. In the seventh S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to three Cs1+ and one Ta5+ atom. In the eighth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the ninth S+1.27- site, S+1.27- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to two Cs1+, two Ta5+, and one S+1.27- atom.
DOI: 10.17188/1190735
title: Materials Data on Nb3Ir by Materials Project

description: Nb3Ir crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Ir atoms. Both Nb–Nb bond lengths are 2.59 Å. All Nb–Ir bond lengths are 2.90 Å. Ir is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing IrNb12 cuboctahedra.
DOI: 10.17188/1190736
title: Materials Data on CsCu2F6 by Materials Project

description: CsCu2F6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with twelve CuF6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Cs–F bond distances ranging from 3.13–3.21 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.95 Å) and two longer (1.96 Å) Cu–F bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.95 Å) and two longer (1.97 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu+2.50+ atoms.
DOI: 10.17188/1190737
title: Materials Data on ZnP4 by Materials Project

description: ZnP4 is Hausmannite-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Zn2+ is bonded to six P+0.50- atoms to form ZnP6 octahedra that share corners with four equivalent ZnP6 octahedra and corners with fourteen PZn2P2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–P bond distances ranging from 2.54–2.79 Å. There are two inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two equivalent Zn2+ and two equivalent P+0.50- atoms to form distorted PZn2P2 tetrahedra that share corners with two equivalent ZnP6 octahedra and corners with fourteen PZn2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are one shorter (2.19 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to one Zn2+ and three P+0.50- atoms to form PZnP3 tetrahedra that share corners with five equivalent ZnP6 octahedra and corners with nine PZn2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–76°. The P–P bond length is 2.26 Å.
DOI: 10.17188/1190738
title: Materials Data on Na2PtSe2 by Materials Project

description: Na2PtSe2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted corner-sharing NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 3.00–3.08 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.33 Å. Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pt–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Pt2+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Pt2+ atoms.
DOI: 10.17188/1190782
title: Materials Data on Hf2Si4Ni3 by Materials Project

description: Hf2Ni3Si4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.78–3.05 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are one shorter (2.29 Å) and four longer (2.37 Å) Ni–Si bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.31 Å) and two longer (2.48 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, five Ni+2.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.81 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, three Ni+2.67+, and two equivalent Si4- atoms.
DOI: 10.17188/1190783
title: Materials Data on TaN by Materials Project

description: TaN is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, corner, and face-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.24 Å. N3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted edge, corner, and face-sharing NTa6 pentagonal pyramids.
DOI: 10.17188/1190784
title: Materials Data on LiSbS2 by Materials Project

description: LiSbS2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with three equivalent SbS5 square pyramids, edges with five equivalent LiS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Li–S bond distances ranging from 2.60–3.07 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with three equivalent LiS6 octahedra, corners with six equivalent SbS5 square pyramids, edges with six equivalent LiS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Sb–S bond distances ranging from 2.43–3.20 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb2 square pyramids.
DOI: 10.17188/1190785
title: Materials Data on V by Materials Project

description: V is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to eight equivalent V atoms. All V–V bond lengths are 2.59 Å.
DOI: 10.17188/1190786
title: Materials Data on RbGa7 by Materials Project

description: RbGa7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to fifteen Ga atoms. There are a spread of Rb–Ga bond distances ranging from 3.77–3.93 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to one Rb and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.83 Å. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Rb and four Ga atoms. There are one shorter (2.56 Å) and three longer (2.62 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Rb and six Ga atoms. Both Ga–Ga bond lengths are 2.83 Å.
DOI: 10.17188/1190787
title: Materials Data on CaAl2O4 by Materials Project

description: CaAl2O4 crystallizes in the monoclinic P2_1/c 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 O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.00 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.71 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Al3+ atoms.
DOI: 10.17188/1190788
title: Materials Data on KSbO3 by Materials Project

description: KSbO3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.66 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.93 Å) K–O bond lengths. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two K1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OK2Sb2 trigonal pyramids.
DOI: 10.17188/1190789
title: Materials Data on Pr10Se19 by Materials Project

description: Pr10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.17 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.02–3.19 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.27 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Se+1.58- atoms. There are one shorter (2.58 Å) and one longer (2.88 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Se+1.58- atoms. In the fourth Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the fifth Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the sixth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent Pr3+ atoms.
DOI: 10.17188/1190790
title: Materials Data on Sn2Au by Materials Project

description: AuSn2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Au is bonded to six Sn atoms to form a mixture of edge and corner-sharing AuSn6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Au–Sn bond distances ranging from 2.79–2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Au atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Au atoms.
DOI: 10.17188/1190791
title: Materials Data on Tm2CdSe4 by Materials Project

description: Tm2CdSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent Se2- atoms to form TmSe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent TmSe6 octahedra. All Tm–Se bond lengths are 2.84 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent TmSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–Se bond lengths are 2.69 Å. Se2- is bonded to three equivalent Tm3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SeTm3Cd trigonal pyramids.
DOI: 10.17188/1190792
title: Materials Data on Y(BIr)2 by Materials Project

description: Y(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Y is bonded in a 2-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.05 Å) and four longer (3.25 Å) Y–Ir bond lengths. There are two shorter (2.97 Å) and four longer (3.15 Å) Y–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.19 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Y and four equivalent Ir atoms.