cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275664
title: Materials Data on PrNiSb3 by Materials Project

description: PrNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.26–3.48 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.25–3.35 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ni–Sb bond distances ranging from 2.57–2.68 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–Sb bond distances ranging from 2.61–2.64 Å. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four Sb+1.67- atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Pr3+ and two Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.67- atoms. There are one shorter (3.12 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one Pr3+ and four Ni2+ atoms. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent Ni2+, and one Sb+1.67- atom.
DOI: 10.17188/1275665
title: Materials Data on Ho2(GePt3)3 by Materials Project

description: Ho2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Ho–Pt bond distances ranging from 2.97–3.19 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Ho3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.74 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Ho3+ and three Ge4+ atoms. There are one shorter (2.56 Å) and two longer (2.71 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.48 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two Ge4+ atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Pt–Ge bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.64–2.91 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms.
DOI: 10.17188/1275666
title: Materials Data on Nd(CrSi)2 by Materials Project

description: NdCr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.06 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.60 Å.
DOI: 10.17188/1275667
title: Materials Data on Tl3AsS4 by Materials Project

description: Tl3AsS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.70 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.05–3.79 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.19 Å) and one longer (2.22 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Tl1+ and one As5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one As5+ atom. In the third S2- site, S2- is bonded to five Tl1+ and one As5+ atom to form distorted edge-sharing STl5As octahedra.
DOI: 10.17188/1275668
title: Materials Data on Ba7Al10 by Materials Project

description: Ba7Al10 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to seven Al atoms. There are a spread of Ba–Al bond distances ranging from 3.63–3.67 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to nine Al atoms. There are three shorter (3.50 Å) and six longer (3.59 Å) Ba–Al bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.44–3.59 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Al atoms. All Ba–Al bond lengths are 3.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.90 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the third Al site, Al is bonded in a distorted q6 geometry to seven Ba and three equivalent Al atoms.
DOI: 10.17188/1275669
title: Materials Data on TbCd3 by Materials Project

description: TbCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.21–3.61 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Tb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.35 Å. In the second Cd site, Cd is bonded in a 2-coordinate geometry to four equivalent Tb and eight equivalent Cd atoms.
DOI: 10.17188/1275670
title: Materials Data on Ho4CdCo by Materials Project

description: Ho4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Ho–Co bond lengths are 3.41 Å. Both Ho–Cd bond lengths are 3.21 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Ho–Co bond lengths are 2.74 Å. Both Ho–Cd bond lengths are 3.45 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Ho–Co bond lengths are 2.76 Å. All Ho–Cd bond lengths are 3.42 Å. Co is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.05 Å.
DOI: 10.17188/1275671
title: Materials Data on TiHg6P4Cl7 by Materials Project

description: TiHg6P4Cl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Cl1- atoms to form TiCl6 octahedra that share edges with twelve equivalent HgP2Cl5 pentagonal bipyramids. All Ti–Cl bond lengths are 2.41 Å. Hg+1.50+ is bonded to two P1- and five Cl1- atoms to form distorted HgP2Cl5 pentagonal bipyramids that share corners with eleven equivalent HgP2Cl5 pentagonal bipyramids, corners with two PHg3P tetrahedra, edges with two equivalent TiCl6 octahedra, edges with two equivalent HgP2Cl5 pentagonal bipyramids, and faces with two equivalent HgP2Cl5 pentagonal bipyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.15–3.38 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Hg+1.50+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl5 pentagonal bipyramids and corners with three equivalent PHg3P tetrahedra. The P–P bond length is 2.24 Å. In the second P1- site, P1- is bonded to three equivalent Hg+1.50+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl5 pentagonal bipyramids and corners with three equivalent PHg3P tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti2+ and four equivalent Hg+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Hg+1.50+ atoms.
DOI: 10.17188/1275672
title: Materials Data on PrAl3 by Materials Project

description: PrAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Al atoms to form a mixture of corner and face-sharing PrAl12 cuboctahedra. All Pr–Al bond lengths are 3.10 Å. Al is bonded in a distorted square co-planar geometry to four equivalent Pr atoms.
DOI: 10.17188/1275673
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 nine CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275675
title: Materials Data on Yb(NiP)2 by Materials Project

description: YbNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent P3- atoms to form YbP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, edges with eight equivalent NiP4 tetrahedra, and faces with four equivalent YbP8 hexagonal bipyramids. All Yb–P bond lengths are 2.97 Å. Ni2+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent YbP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with four equivalent YbP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. All Ni–P bond lengths are 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.26 Å.
DOI: 10.17188/1275676
title: Materials Data on Tm2Fe14C by Materials Project

description: Tm2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Tm–Fe bond distances ranging from 2.99–3.34 Å. The Tm–C bond length is 2.81 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.94–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two Tm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.77 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two Tm, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. The Fe–C bond length is 1.97 Å. In the third Fe site, Fe is bonded to two Tm and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.56 Å. In the fourth Fe site, Fe is bonded to four Tm and eight Fe atoms to form a mixture of distorted face and corner-sharing FeTm4Fe8 cuboctahedra. In the fifth Fe site, Fe is bonded to three Tm and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTm3Fe9 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Tm, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 6-coordinate geometry to one Tm and six Fe atoms.
DOI: 10.17188/1275677
title: Materials Data on Bi6PtCl10 by Materials Project

description: PtBi6Cl10 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two PtBi6Cl10 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi2+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.73–2.77 Å. In the second Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi2+ atoms. There are two shorter (2.74 Å) and four longer (2.75 Å) Pt–Bi bond lengths. There are seven inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of edge and corner-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.71–3.13 Å. In the second Bi2+ site, Bi2+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of edge and corner-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.68–3.18 Å. In the third Bi2+ site, Bi2+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing BiPtCl4 square pyramids. There are two shorter (2.64 Å) and two longer (3.33 Å) Bi–Cl bond lengths. In the fourth Bi2+ site, Bi2+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.69–3.01 Å. In the fifth Bi2+ site, Bi2+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of edge and corner-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.76–2.96 Å. In the sixth Bi2+ site, Bi2+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of edge and corner-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.73–3.11 Å. In the seventh Bi2+ site, Bi2+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of edge and corner-sharing BiPtCl4 square pyramids. There are two shorter (2.76 Å) and two longer (2.83 Å) Bi–Cl bond lengths. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the second Cl1- site, Cl1- is bonded in a see-saw-like geometry to four Bi2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Bi2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Bi2+ atoms.
DOI: 10.17188/1275678
title: Materials Data on YbI2 by Materials Project

description: YbI2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one YbI2 sheet oriented in the (0, 0, 1) direction. Yb2+ is bonded to six equivalent I1- atoms to form edge-sharing YbI6 octahedra. All Yb–I bond lengths are 3.15 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Yb2+ atoms.
DOI: 10.17188/1275679
title: Materials Data on Zr3Al3C5 by Materials Project

description: Zr3Al3C5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.32 Å) and three longer (2.50 Å) Zr–C bond lengths. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.31 Å) and three longer (2.50 Å) Zr–C bond lengths. In the third Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.39 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.67+ and three equivalent Al3+ atoms. In the fourth C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.67+ and three equivalent Al3+ atoms. In the fifth C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.
DOI: 10.17188/1275680
title: Materials Data on Nb2CrSe4 by Materials Project

description: Nb2CrSe4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded in a 7-coordinate geometry to one Cr3+ and six Se2- atoms. The Nb–Cr bond length is 2.43 Å. There are two shorter (2.59 Å) and four longer (2.79 Å) Nb–Se bond lengths. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share faces with two equivalent CrSe6 octahedra. All Nb–Se bond lengths are 2.62 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share faces with two equivalent NbSe6 pentagonal pyramids. All Cr–Se bond lengths are 2.56 Å. In the second Cr3+ site, Cr3+ is bonded in a 9-coordinate geometry to three equivalent Nb+2.50+ and six equivalent Se2- atoms. All Cr–Se bond lengths are 2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+2.50+ and two Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.50+ atoms.
DOI: 10.17188/1275681
title: Materials Data on Sm2B5 by Materials Project

description: Sm2B5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Sm–B bond distances ranging from 2.65–2.92 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Sm–B bond distances ranging from 2.66–3.09 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Sm and five B atoms. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Sm and five B atoms. There are a spread of B–B bond distances ranging from 1.76–1.84 Å. In the third B site, B is bonded in a 3-coordinate geometry to six Sm and three B atoms. The B–B bond length is 1.84 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Sm and five B atoms. The B–B bond length is 1.68 Å. In the fifth B site, B is bonded in a 8-coordinate geometry to six Sm and two B atoms. The B–B bond length is 1.66 Å.
DOI: 10.17188/1275697
title: Materials Data on YbGa5 by Materials Project

description: YbGa5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Yb–Ga bond distances ranging from 3.27–3.44 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. There are one shorter (2.45 Å) and four longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ga atoms. There are one shorter (2.48 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the fourth Ga site, Ga is bonded to four equivalent Yb and eight Ga atoms to form a mixture of distorted corner and face-sharing GaYb4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å.
DOI: 10.17188/1275698
title: Materials Data on Sc3In by Materials Project

description: Sc3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent In atoms to form distorted ScSc8In4 cuboctahedra that share corners with twelve equivalent ScSc8In4 cuboctahedra, edges with eight equivalent InSc12 cuboctahedra, edges with sixteen equivalent ScSc8In4 cuboctahedra, faces with four equivalent InSc12 cuboctahedra, and faces with fourteen equivalent ScSc8In4 cuboctahedra. All Sc–Sc bond lengths are 3.21 Å. All Sc–In bond lengths are 3.21 Å. In is bonded to twelve equivalent Sc atoms to form InSc12 cuboctahedra that share corners with twelve equivalent InSc12 cuboctahedra, edges with twenty-four equivalent ScSc8In4 cuboctahedra, faces with six equivalent InSc12 cuboctahedra, and faces with twelve equivalent ScSc8In4 cuboctahedra.