cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191861
title: Materials Data on Nd(FeP3)4 by Materials Project

description: NdFe4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent P1- atoms to form NdP12 cuboctahedra that share faces with eight equivalent FeP6 octahedra. All Nd–P bond lengths are 3.00 Å. Fe+2.25+ is bonded to six equivalent P1- atoms to form FeP6 octahedra that share corners with six equivalent FeP6 octahedra and faces with two equivalent NdP12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–P bond lengths are 2.25 Å. P1- is bonded in a 2-coordinate geometry to one Nd3+, two equivalent Fe+2.25+, and two equivalent P1- atoms. There are one shorter (2.29 Å) and one longer (2.37 Å) P–P bond lengths.
DOI: 10.17188/1191862
title: Materials Data on Sr3(BO3)2 by Materials Project

description: Sr3B2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one B3+ atom.
DOI: 10.17188/1191863
title: Materials Data on Ca2Ga2O5 by Materials Project

description: Ca2Ga2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.96–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms.
DOI: 10.17188/1191864
title: Materials Data on Ba3Sc4(CuO4)3 by Materials Project

description: Ba3Cu3Sc4O12 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to one Cu2+ and twelve O2- atoms. The Ba–Cu bond length is 2.95 Å. There are a spread of Ba–O bond distances ranging from 2.70–3.37 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent ScO6 octahedra. There are eight shorter (3.03 Å) and four longer (3.16 Å) Ba–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Sc–O bond distances ranging from 2.06–2.22 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four O2- atoms. There is two shorter (1.96 Å) and two longer (2.03 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, two equivalent Sc3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sc3+, and two Cu2+ atoms.
DOI: 10.17188/1191865
title: Materials Data on PrSb by Materials Project

description: PrSb is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Pr–Sb bond lengths are 3.40 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Pr3+ atoms.
DOI: 10.17188/1191866
title: Materials Data on CsSm2CuSe4 by Materials Project

description: CsSm2CuSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.47–4.00 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with three equivalent SmSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent SmSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of Sm–Se bond distances ranging from 2.88–3.05 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent SmSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Cu–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Cs1+, three equivalent Sm3+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing SeCs2Sm3Cu octahedra. The corner-sharing octahedra tilt angles range from 4–68°. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and four equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeCs2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 4–47°.
DOI: 10.17188/1191867
title: Materials Data on Al9Rh2 by Materials Project

description: Al9Rh2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Rh–Al bond distances ranging from 2.46–2.61 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Rh atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Rh atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Rh atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Rh atoms. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Rh atoms.
DOI: 10.17188/1191868
title: Materials Data on BaPr2CoS5 by Materials Project

description: BaPr2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.41 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.07 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Pr3+, and one Co2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 32–63°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form SBa2Pr4 octahedra that share corners with twenty-two SBa2Pr4 octahedra and faces with eight equivalent SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1191869
title: Materials Data on BaLa2ZnS5 by Materials Project

description: BaLa2ZnS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. All Ba–S bond lengths are 3.44 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.13 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Zn–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent La3+, and one Zn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form corner-sharing SBa2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.
DOI: 10.17188/1191870
title: Materials Data on BaCe2ZnS5 by Materials Project

description: BaCe2ZnS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are eight shorter (3.40 Å) and two longer (3.43 Å) Ba–S bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.05 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Zn–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Ce3+, and one Zn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Ce3+ atoms to form corner-sharing SBa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.
DOI: 10.17188/1191871
title: Materials Data on BaPr2ZnS5 by Materials Project

description: BaPr2ZnS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are eight shorter (3.43 Å) and two longer (3.44 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.09 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Zn–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Zn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing SBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1191872
title: Materials Data on BaNd2ZnS5 by Materials Project

description: BaNd2ZnS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are eight shorter (3.42 Å) and two longer (3.43 Å) Ba–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.07 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Zn–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Zn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing SBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1191873
title: Materials Data on BaNd2MnS5 by Materials Project

description: BaNd2MnS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are eight shorter (3.42 Å) and two longer (3.44 Å) Ba–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.08 Å. Mn2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Mn–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Mn2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing SBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1191875
title: Materials Data on Li3Hg by Materials Project

description: Li3Hg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Hg atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Hg4 tetrahedra. All Li–Li bond lengths are 2.84 Å. All Li–Hg bond lengths are 2.84 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Hg atoms. All Li–Hg bond lengths are 3.27 Å. Hg is bonded in a body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1191884
title: Materials Data on Gd2Si2O7 by Materials Project

description: Gd2Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.60 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.64 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one Si4+ atom.
DOI: 10.17188/1191885
title: Materials Data on CsIn(PO3)4 by Materials Project

description: CsIn(PO3)4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.39 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent O2- atoms to form distorted CsO6 octahedra that share corners with twelve PO4 tetrahedra. All Cs–O bond lengths are 3.61 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.17 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. All In–O bond lengths are 2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO6 octahedra, corners with two InO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom.
DOI: 10.17188/1191886
title: Materials Data on Np(GeRh)2 by Materials Project

description: Np(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Np–Rh bond lengths are 3.35 Å. All Np–Ge bond lengths are 3.18 Å. Rh is bonded to four equivalent Np and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing RhNp4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Np, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1191887
title: Materials Data on YbTlS2 by Materials Project

description: TlYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Yb–S bond lengths are 2.82 Å. Tl1+ is bonded to six equivalent S2- atoms to form TlS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Tl–S bond lengths are 3.00 Å. S2- is bonded to three equivalent Yb3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing SYb3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191888
title: Materials Data on Sr11Sb10 by Materials Project

description: Sr11Sb10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven Sb+2.20- atoms to form a mixture of distorted corner, edge, and face-sharing SrSb7 pentagonal bipyramids. There are a spread of Sr–Sb bond distances ranging from 3.33–3.74 Å. In the second Sr2+ site, Sr2+ is bonded to seven Sb+2.20- atoms to form a mixture of distorted corner, edge, and face-sharing SrSb7 pentagonal bipyramids. There are a spread of Sr–Sb bond distances ranging from 3.15–3.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Sb+2.20- atoms. There are four shorter (3.59 Å) and four longer (3.75 Å) Sr–Sb bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Sr–Sb bond distances ranging from 3.36–3.64 Å. There are five inequivalent Sb+2.20- sites. In the first Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the second Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the third Sb+2.20- site, Sb+2.20- is bonded in a 9-coordinate geometry to seven Sr2+ and two equivalent Sb+2.20- atoms. Both Sb–Sb bond lengths are 3.05 Å. In the fourth Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the fifth Sb+2.20- site, Sb+2.20- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.20- atom. The Sb–Sb bond length is 2.98 Å.
DOI: 10.17188/1191889
title: Materials Data on Tb2Si5Ru3 by Materials Project

description: Tb2Ru3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.96–3.33 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Si+2.40- atoms to form a mixture of distorted corner and edge-sharing RuSi5 trigonal bipyramids. There are a spread of Ru–Si bond distances ranging from 2.38–2.44 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.45 Å) and two longer (2.53 Å) Ru–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four equivalent Tb3+ and four equivalent Ru2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Ru2+, and four Si+2.40- atoms. There are two shorter (2.55 Å) and two longer (2.81 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to four equivalent Tb3+, three Ru2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1191890
title: Materials Data on YbS2 by Materials Project

description: YbS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Yb–S bond lengths are 3.25 Å. S+1.50- is bonded to six equivalent Yb3+ and six equivalent S+1.50- atoms to form a mixture of edge, face, and corner-sharing SYb6S6 cuboctahedra. All S–S bond lengths are 2.77 Å.
DOI: 10.17188/1191891
title: Materials Data on Al12Re by Materials Project

description: Al12Re crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Re is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Re–Al bond lengths are 2.72 Å. Al is bonded in a 1-coordinate geometry to one Re and ten equivalent Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.89 Å.