cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204754
title: Materials Data on Y3Al by Materials Project

description: Y3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Al atoms to form YY8Al4 cuboctahedra that share corners with twelve equivalent YY8Al4 cuboctahedra, edges with eight equivalent AlY12 cuboctahedra, edges with sixteen equivalent YY8Al4 cuboctahedra, faces with four equivalent AlY12 cuboctahedra, and faces with fourteen equivalent YY8Al4 cuboctahedra. All Y–Y bond lengths are 3.38 Å. All Y–Al bond lengths are 3.38 Å. Al is bonded to twelve equivalent Y atoms to form AlY12 cuboctahedra that share corners with twelve equivalent AlY12 cuboctahedra, edges with twenty-four equivalent YY8Al4 cuboctahedra, faces with six equivalent AlY12 cuboctahedra, and faces with twelve equivalent YY8Al4 cuboctahedra.
DOI: 10.17188/1204755
title: Materials Data on ErAg2 by Materials Project

description: Ag2Er is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a distorted q6 geometry to ten equivalent Ag atoms. There are two shorter (3.05 Å) and eight longer (3.06 Å) Er–Ag bond lengths. Ag is bonded in a 10-coordinate geometry to five equivalent Er atoms.
DOI: 10.17188/1204756
title: Materials Data on MgAl2Cu by Materials Project

description: Al2CuMg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 1-coordinate geometry to three equivalent Cu and ten equivalent Al atoms. There are one shorter (2.65 Å) and two longer (2.82 Å) Mg–Cu bond lengths. There are six shorter (3.04 Å) and four longer (3.12 Å) Mg–Al bond lengths. Cu is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Al atoms. There are two shorter (2.51 Å) and four longer (2.54 Å) Cu–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Mg and three equivalent Cu atoms.
DOI: 10.17188/1204757
title: Materials Data on ErInAg2 by Materials Project

description: ErAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Er–Ag bond lengths are 3.02 Å. All Er–In bond lengths are 3.49 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent In atoms. All Ag–In bond lengths are 3.02 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Er and eight equivalent Ag atoms.
DOI: 10.17188/1204758
title: Materials Data on TiAgHg2 by Materials Project

description: TiAgHg2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ag and eight equivalent Hg atoms to form TiAg4Hg8 cuboctahedra that share corners with twelve equivalent TiAg4Hg8 cuboctahedra, edges with eight equivalent AgTi4Hg8 cuboctahedra, edges with sixteen equivalent HgTi4Ag4Hg4 cuboctahedra, faces with four equivalent AgTi4Hg8 cuboctahedra, faces with six equivalent TiAg4Hg8 cuboctahedra, and faces with eight equivalent HgTi4Ag4Hg4 cuboctahedra. All Ti–Ag bond lengths are 3.11 Å. All Ti–Hg bond lengths are 3.03 Å. Ag is bonded to four equivalent Ti and eight equivalent Hg atoms to form AgTi4Hg8 cuboctahedra that share corners with twelve equivalent AgTi4Hg8 cuboctahedra, edges with eight equivalent TiAg4Hg8 cuboctahedra, edges with sixteen equivalent HgTi4Ag4Hg4 cuboctahedra, faces with four equivalent TiAg4Hg8 cuboctahedra, faces with six equivalent AgTi4Hg8 cuboctahedra, and faces with eight equivalent HgTi4Ag4Hg4 cuboctahedra. All Ag–Hg bond lengths are 3.03 Å. Hg is bonded to four equivalent Ti, four equivalent Ag, and four equivalent Hg atoms to form distorted HgTi4Ag4Hg4 cuboctahedra that share corners with twelve equivalent HgTi4Ag4Hg4 cuboctahedra, edges with eight equivalent TiAg4Hg8 cuboctahedra, edges with eight equivalent AgTi4Hg8 cuboctahedra, edges with eight equivalent HgTi4Ag4Hg4 cuboctahedra, faces with four equivalent TiAg4Hg8 cuboctahedra, faces with four equivalent AgTi4Hg8 cuboctahedra, and faces with ten equivalent HgTi4Ag4Hg4 cuboctahedra. All Hg–Hg bond lengths are 3.11 Å.
DOI: 10.17188/1204759
title: Materials Data on HoInAg2 by Materials Project

description: HoAg2In 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 Ag and six equivalent In atoms. All Ho–Ag bond lengths are 3.03 Å. All Ho–In bond lengths are 3.50 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent In atoms. All Ag–In bond lengths are 3.03 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Ho and eight equivalent Ag atoms.
DOI: 10.17188/1204760
title: Materials Data on InAg3 by Materials Project

description: Ag3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded to eight equivalent Ag and four equivalent In atoms to form AgIn4Ag8 cuboctahedra that share corners with twelve equivalent AgIn4Ag8 cuboctahedra, edges with eight equivalent InAg12 cuboctahedra, edges with sixteen equivalent AgIn4Ag8 cuboctahedra, faces with four equivalent InAg12 cuboctahedra, and faces with fourteen equivalent AgIn4Ag8 cuboctahedra. All Ag–Ag bond lengths are 3.00 Å. All Ag–In bond lengths are 3.00 Å. In is bonded to twelve equivalent Ag atoms to form InAg12 cuboctahedra that share corners with twelve equivalent InAg12 cuboctahedra, edges with twenty-four equivalent AgIn4Ag8 cuboctahedra, faces with six equivalent InAg12 cuboctahedra, and faces with twelve equivalent AgIn4Ag8 cuboctahedra.
DOI: 10.17188/1204761
title: Materials Data on Li2InAg by Materials Project

description: Li2AgIn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent Ag and four equivalent In atoms to form distorted LiIn4Ag6 tetrahedra that share corners with eighteen LiAg4 tetrahedra and faces with sixteen LiIn4Ag6 tetrahedra. All Li–Ag bond lengths are 3.31 Å. All Li–In bond lengths are 2.86 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted LiAg4 tetrahedra that share corners with twenty-four LiAg4 tetrahedra and faces with four equivalent LiIn4Ag6 tetrahedra. All Li–Ag bond lengths are 2.86 Å. Ag is bonded in a 8-coordinate geometry to ten Li and four equivalent In atoms. All Ag–In bond lengths are 2.86 Å. In is bonded in a 8-coordinate geometry to four equivalent Li and four equivalent Ag atoms.
DOI: 10.17188/1204762
title: Materials Data on ScInAg2 by Materials Project

description: ScAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Sc–Ag bond lengths are 2.95 Å. All Sc–In bond lengths are 3.41 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent In atoms. All Ag–In bond lengths are 2.95 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Ag atoms.
DOI: 10.17188/1204763
title: Materials Data on Li2AgPb by Materials Project

description: Li2AgPb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pb atoms to form distorted corner-sharing LiPb4 tetrahedra. All Li–Pb bond lengths are 2.93 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. All Li–Ag bond lengths are 2.93 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Ag–Pb bond lengths are 2.93 Å. Pb is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ag atoms.
DOI: 10.17188/1204764
title: Materials Data on Ce(FeSi)2 by Materials Project

description: CeFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.12 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.59 Å.
DOI: 10.17188/1204765
title: Materials Data on Li2AgSn by Materials Project

description: AgLi2Sn 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 four equivalent Ag and four equivalent Sn atoms. All Li–Ag bond lengths are 2.83 Å. All Li–Sn bond lengths are 2.83 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1204766
title: Materials Data on MgAg3 by Materials Project

description: Ag3Mg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ag atoms to form MgAg12 cuboctahedra that share corners with twelve equivalent MgAg12 cuboctahedra, edges with twenty-four equivalent AgMg4Ag8 cuboctahedra, faces with six equivalent MgAg12 cuboctahedra, and faces with twelve equivalent AgMg4Ag8 cuboctahedra. All Mg–Ag bond lengths are 2.95 Å. Ag is bonded to four equivalent Mg and eight equivalent Ag atoms to form distorted AgMg4Ag8 cuboctahedra that share corners with twelve equivalent AgMg4Ag8 cuboctahedra, edges with eight equivalent MgAg12 cuboctahedra, edges with sixteen equivalent AgMg4Ag8 cuboctahedra, faces with four equivalent MgAg12 cuboctahedra, and faces with fourteen equivalent AgMg4Ag8 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å.
DOI: 10.17188/1204767
title: Materials Data on NaAg2 by Materials Project

description: NaAg2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to twelve equivalent Ag atoms. All Na–Ag bond lengths are 3.34 Å. Ag is bonded to six equivalent Na and six equivalent Ag atoms to form a mixture of edge, face, and corner-sharing AgNa6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.85 Å.
DOI: 10.17188/1204768
title: Materials Data on AgPt3 by Materials Project

description: Pt3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Ag2+ atoms to form PtAg4Pt8 cuboctahedra that share corners with twelve equivalent PtAg4Pt8 cuboctahedra, edges with eight equivalent AgPt12 cuboctahedra, edges with sixteen equivalent PtAg4Pt8 cuboctahedra, faces with four equivalent AgPt12 cuboctahedra, and faces with fourteen equivalent PtAg4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.83 Å. All Pt–Ag bond lengths are 2.83 Å. Ag2+ is bonded to twelve equivalent Pt+0.67- atoms to form AgPt12 cuboctahedra that share corners with twelve equivalent AgPt12 cuboctahedra, edges with twenty-four equivalent PtAg4Pt8 cuboctahedra, faces with six equivalent AgPt12 cuboctahedra, and faces with twelve equivalent PtAg4Pt8 cuboctahedra.
DOI: 10.17188/1204769
title: Materials Data on ScAg4 by Materials Project

description: ScAg4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sc is bonded to twelve Ag atoms to form ScAg12 cuboctahedra that share corners with twelve AgSc3Ag9 cuboctahedra, edges with eight equivalent ScAg12 cuboctahedra, edges with sixteen AgSc3Ag9 cuboctahedra, faces with two equivalent ScAg12 cuboctahedra, and faces with sixteen AgSc3Ag9 cuboctahedra. There are eight shorter (2.95 Å) and four longer (2.99 Å) Sc–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Sc and nine Ag atoms to form distorted AgSc3Ag9 cuboctahedra that share corners with three equivalent ScAg12 cuboctahedra, corners with nine equivalent AgSc3Ag9 cuboctahedra, edges with four equivalent ScAg12 cuboctahedra, edges with twenty AgSc3Ag9 cuboctahedra, faces with four equivalent ScAg12 cuboctahedra, and faces with fourteen AgSc3Ag9 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.95–2.99 Å. In the second Ag site, Ag is bonded to three equivalent Sc and nine Ag atoms to form distorted AgSc3Ag9 cuboctahedra that share corners with three equivalent ScAg12 cuboctahedra, corners with nine AgSc3Ag9 cuboctahedra, edges with four equivalent ScAg12 cuboctahedra, edges with twenty AgSc3Ag9 cuboctahedra, faces with four equivalent ScAg12 cuboctahedra, and faces with fourteen AgSc3Ag9 cuboctahedra. The Ag–Ag bond length is 2.99 Å.
DOI: 10.17188/1204770
title: Materials Data on SrAg by Materials Project

description: SrAg crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.36–3.49 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.36–3.47 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.96 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ag atoms.
DOI: 10.17188/1204771
title: Materials Data on SrAg2 by Materials Project

description: SrAg2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.36–3.55 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.06 Å.
DOI: 10.17188/1204772
title: Materials Data on Sr3Ag2 by Materials Project

description: Sr3Ag2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five equivalent Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.36–3.88 Å. In the second Sr site, Sr is bonded in an octahedral geometry to six equivalent Ag atoms. All Sr–Ag bond lengths are 3.43 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Ag atoms. There are three shorter (3.28 Å) and three longer (3.41 Å) Sr–Ag bond lengths. Ag is bonded in a 9-coordinate geometry to eight Sr and one Ag atom. The Ag–Ag bond length is 3.04 Å.
DOI: 10.17188/1204773
title: Materials Data on TbAg2 by Materials Project

description: Ag2Tb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted q6 geometry to ten equivalent Ag atoms. There are two shorter (3.06 Å) and eight longer (3.10 Å) Tb–Ag bond lengths. Ag is bonded in a 10-coordinate geometry to five equivalent Tb atoms.
DOI: 10.17188/1204774
title: Materials Data on TmAg2 by Materials Project

description: TmAg2 is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a distorted q6 geometry to ten equivalent Ag atoms. There are two shorter (3.04 Å) and eight longer (3.05 Å) Tm–Ag bond lengths. Ag is bonded in a 10-coordinate geometry to five equivalent Tm atoms.
DOI: 10.17188/1204775
title: Materials Data on TmAg3 by Materials Project

description: TmAg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Ag atoms to form TmAg12 cuboctahedra that share corners with twelve equivalent TmAg12 cuboctahedra, edges with twenty-four equivalent AgTm4Ag8 cuboctahedra, faces with six equivalent TmAg12 cuboctahedra, and faces with twelve equivalent AgTm4Ag8 cuboctahedra. All Tm–Ag bond lengths are 3.09 Å. Ag is bonded to four equivalent Tm and eight equivalent Ag atoms to form distorted AgTm4Ag8 cuboctahedra that share corners with twelve equivalent AgTm4Ag8 cuboctahedra, edges with eight equivalent TmAg12 cuboctahedra, edges with sixteen equivalent AgTm4Ag8 cuboctahedra, faces with four equivalent TmAg12 cuboctahedra, and faces with fourteen equivalent AgTm4Ag8 cuboctahedra. All Ag–Ag bond lengths are 3.09 Å.
DOI: 10.17188/1204776
title: Materials Data on Zn8Ag5 by Materials Project

description: Ag5Zn8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 4-coordinate geometry to three Ag and ten Zn atoms. There are one shorter (2.77 Å) and two longer (2.91 Å) Ag–Ag bond lengths. There are a spread of Ag–Zn bond distances ranging from 2.71–3.01 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent Ag and nine Zn atoms. There are a spread of Ag–Zn bond distances ranging from 2.67–2.89 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to six Ag and five Zn atoms. There are four shorter (2.78 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six Ag and six Zn atoms. All Zn–Zn bond lengths are 2.93 Å.
DOI: 10.17188/1204777
title: Materials Data on Zr3Ag by Materials Project

description: Zr3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Ag atoms to form distorted ZrZr8Ag4 cuboctahedra that share corners with twelve equivalent ZrZr8Ag4 cuboctahedra, edges with eight equivalent AgZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Ag4 cuboctahedra, faces with four equivalent AgZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Ag4 cuboctahedra. All Zr–Zr bond lengths are 3.12 Å. All Zr–Ag bond lengths are 3.12 Å. Ag is bonded to twelve equivalent Zr atoms to form AgZr12 cuboctahedra that share corners with twelve equivalent AgZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Ag4 cuboctahedra, faces with six equivalent AgZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Ag4 cuboctahedra.
DOI: 10.17188/1204778
title: Materials Data on BaAu2 by Materials Project

description: BaAu2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Au1- atoms to form a mixture of face and edge-sharing BaAu12 cuboctahedra. All Ba–Au bond lengths are 3.54 Å. Au1- is bonded in a 9-coordinate geometry to six equivalent Ba2+ and three equivalent Au1- atoms. All Au–Au bond lengths are 2.83 Å.
DOI: 10.17188/1204779
title: Materials Data on BaAu5 by Materials Project

description: BaAu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen Au+0.40- atoms. There are six shorter (3.43 Å) and twelve longer (3.74 Å) Ba–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and six equivalent Au+0.40- atoms. All Au–Au bond lengths are 2.85 Å. In the second Au+0.40- site, Au+0.40- is bonded to four equivalent Ba2+ and eight Au+0.40- atoms to form a mixture of edge, face, and corner-sharing AuBa4Au8 cuboctahedra. All Au–Au bond lengths are 2.97 Å.
DOI: 10.17188/1204780
title: Materials Data on BeAu by Materials Project

description: AuBe is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Be is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are four shorter (2.52 Å) and three longer (2.54 Å) Be–Au bond lengths. Au is bonded in a 7-coordinate geometry to seven equivalent Be atoms.
DOI: 10.17188/1204781
title: Materials Data on Ca3Au by Materials Project

description: Ca3Au is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.46 Å. In the second Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Au atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Ca–Au bond lengths. Au is bonded in a 8-coordinate geometry to eight Ca atoms.
DOI: 10.17188/1204782
title: Materials Data on Ca5Au2 by Materials Project

description: Ca5Au2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.24 Å. In the second Ca site, Ca is bonded to four equivalent Au atoms to form distorted edge-sharing CaAu4 tetrahedra. There are two shorter (3.11 Å) and two longer (3.12 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.00–3.62 Å. Au is bonded in a 7-coordinate geometry to eight Ca atoms.
DOI: 10.17188/1204783
title: Materials Data on Ca5Au3 by Materials Project

description: Ca5Au3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Au atoms to form a mixture of distorted face, edge, and corner-sharing CaAu5 trigonal bipyramids. There are a spread of Ca–Au bond distances ranging from 3.07–3.31 Å. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to six Au atoms. There are four shorter (3.09 Å) and two longer (3.66 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca atoms.