cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665594
title: Materials Data on S5(IO9)2 by Materials Project

description: S5(O9I)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two S5(O9I)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent S+5.20+ sites. In the first S+5.20+ site, S+5.20+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.62 Å. In the second S+5.20+ site, S+5.20+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is two shorter (1.42 Å) and two longer (1.62 Å) S–O bond length. In the third S+5.20+ site, S+5.20+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.04 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S+5.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.37 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.01 Å. I5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms.
DOI: 10.17188/1665595
title: Materials Data on SiPtSe by Materials Project

description: PtSiSe is Spinel-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Si4+ and three equivalent Se2- atoms to form PtSi3Se3 octahedra that share corners with twelve equivalent PtSi3Se3 octahedra, corners with three equivalent SiPt3Se tetrahedra, and corners with three equivalent SeSiPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Pt–Si bond distances ranging from 2.40–2.42 Å. There are a spread of Pt–Se bond distances ranging from 2.60–2.65 Å. Si4+ is bonded to three equivalent Pt2- and one Se2- atom to form SiPt3Se tetrahedra that share corners with three equivalent PtSi3Se3 octahedra, corners with six equivalent SiPt3Se tetrahedra, and corners with nine equivalent SeSiPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 72–81°. The Si–Se bond length is 2.40 Å. Se2- is bonded to three equivalent Pt2- and one Si4+ atom to form distorted SeSiPt3 tetrahedra that share corners with three equivalent PtSi3Se3 octahedra, corners with six equivalent SeSiPt3 tetrahedra, and corners with nine equivalent SiPt3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–80°.
DOI: 10.17188/1665596
title: Materials Data on La2CuO4 by Materials Project

description: La2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with twelve equivalent OLa4Cu2 octahedra, corners with four equivalent OLa4 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–68°. In the second O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with twelve equivalent OLa4 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, edges with two equivalent OLa4 tetrahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1665597
title: Materials Data on Be2FeRu by Materials Project

description: Be2RuFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2RuFe ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Ru and one Fe atom. The Be–Ru bond length is 2.08 Å. The Be–Fe bond length is 2.20 Å. Ru is bonded in a linear geometry to two equivalent Be atoms. Fe is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1665599
title: Materials Data on Ag3SbTe4 by Materials Project

description: Ag3Te4Sb crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one Ag3Te4 framework. In the Ag3Te4 framework, Ag1+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Ag–Te bond lengths are 2.99 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent Te2- atoms to form a mixture of edge and corner-sharing TeAg4Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Te bond lengths are 2.99 Å. In the second Te2- site, Te2- is bonded to six equivalent Te2- atoms to form corner-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1665600
title: Materials Data on YbMoO4 by Materials Project

description: YbMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Yb–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb2+ and one Mo6+ atom.
DOI: 10.17188/1665601
title: Materials Data on Sr2CuCO5 by Materials Project

description: Sr2CuCO5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.62 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom.
DOI: 10.17188/1665602
title: Materials Data on ZrWC2 by Materials Project

description: ZrWC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent WC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–C bond lengths are 2.33 Å. W6+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 4°. All W–C bond lengths are 2.21 Å. C4- is bonded to three equivalent Zr2+ and three equivalent W6+ atoms to form a mixture of edge and corner-sharing CZr3W3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1665603
title: Materials Data on SrErO3 by Materials Project

description: SrErO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent ErO6 octahedra. All Sr–O bond lengths are 3.07 Å. Er is bonded to six equivalent O atoms to form ErO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.17 Å. O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Er atoms.
DOI: 10.17188/1665604
title: Materials Data on Mg2ZnP2 by Materials Project

description: Mg2ZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four P3- atoms to form MgP4 tetrahedra that share corners with six equivalent MgP6 octahedra, corners with six equivalent MgP4 tetrahedra, edges with three equivalent MgP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are three shorter (2.49 Å) and one longer (2.58 Å) Mg–P bond lengths. In the second Mg2+ site, Mg2+ is bonded to six P3- atoms to form MgP6 octahedra that share corners with six equivalent MgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent MgP6 octahedra, edges with three equivalent MgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.77 Å) and three longer (2.83 Å) Mg–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent MgP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent MgP6 octahedra, and edges with three equivalent MgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are three shorter (2.46 Å) and one longer (2.67 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Mg2+ and one Zn2+ atom. In the second P3- site, P3- is bonded to four Mg2+ and three equivalent Zn2+ atoms to form distorted edge-sharing PMg4Zn3 pentagonal bipyramids.
DOI: 10.17188/1665605
title: Materials Data on Yb3Fe5O12 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1665606
title: Materials Data on Tm13Zn58 by Materials Project

description: Tm13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 2.86–3.48 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to fifteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.02–3.28 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to thirteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 2.95–3.22 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.00–3.20 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.51–2.63 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four Tm and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.97 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four Tm and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.67 Å. In the fourth Zn site, Zn is bonded to two equivalent Tm and ten Zn atoms to form face-sharing ZnTm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.72 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to four Tm and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.73 Å. In the sixth Zn site, Zn is bonded in a 9-coordinate geometry to three Tm and six Zn atoms. There are two shorter (2.57 Å) and two longer (2.86 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to three Tm and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.00 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to four Tm and seven Zn atoms. There are one shorter (2.99 Å) and one longer (3.06 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to three Tm and nine Zn atoms. There are one shorter (2.60 Å) and two longer (2.80 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Tm and six equivalent Zn atoms. In the eleventh Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Zn atoms. In the twelfth Zn site, Zn is bonded to three equivalent Tm and nine Zn atoms to form face-sharing ZnTm3Zn9 cuboctahedra.
DOI: 10.17188/1665607
title: Materials Data on Ho6Al43V4 by Materials Project

description: Al43V4Ho6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one V, and fifteen Al atoms. The Ho–Ho bond length is 3.43 Å. The Ho–V bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.04–3.47 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VHo2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Ho and ten Al atoms to form distorted VHo2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.10 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.99 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.81 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlHo3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VHo2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.89 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form AlHo3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlHo3Al9 cuboctahedra, and faces with three equivalent VHo2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Ho, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.
DOI: 10.17188/1665608
title: Materials Data on Mn4Co4Si3Ge by Materials Project

description: Mn4Co4GeSi3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to six Co, two equivalent Ge, and three Si atoms. There are a spread of Mn–Co bond distances ranging from 2.66–2.83 Å. Both Mn–Ge bond lengths are 2.56 Å. There are one shorter (2.53 Å) and two longer (2.55 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to six Co, two equivalent Ge, and three Si atoms. There are a spread of Mn–Co bond distances ranging from 2.68–2.80 Å. Both Mn–Ge bond lengths are 2.60 Å. There are two shorter (2.52 Å) and one longer (2.53 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 11-coordinate geometry to six Co, one Ge, and four Si atoms. There are a spread of Mn–Co bond distances ranging from 2.64–2.76 Å. The Mn–Ge bond length is 2.57 Å. There are two shorter (2.52 Å) and two longer (2.56 Å) Mn–Si bond lengths. In the fourth Mn site, Mn is bonded in a 11-coordinate geometry to six Co and five Si atoms. There are a spread of Mn–Co bond distances ranging from 2.68–2.73 Å. There are three shorter (2.53 Å) and two longer (2.56 Å) Mn–Si bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Mn and four Si atoms. There are three shorter (2.27 Å) and one longer (2.29 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to six Mn, two equivalent Ge, and two Si atoms. Both Co–Ge bond lengths are 2.31 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to six Mn, one Ge, and three Si atoms. The Co–Ge bond length is 2.33 Å. There are two shorter (2.25 Å) and one longer (2.29 Å) Co–Si bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to six Mn, one Ge, and three Si atoms. The Co–Ge bond length is 2.37 Å. There are two shorter (2.27 Å) and one longer (2.29 Å) Co–Si bond lengths. Ge is bonded in a 9-coordinate geometry to five Mn and four Co atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mn and four Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mn and four Co atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mn and four Co atoms.
DOI: 10.17188/1665609
title: Materials Data on La(Mg2Al)4 by Materials Project

description: La(Mg2Al)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, two equivalent La, and four equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.20 Å. Both Mg–La bond lengths are 3.61 Å. All Mg–Al bond lengths are 2.88 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to five Mg, one La, and four equivalent Al atoms. The Mg–Mg bond length is 2.99 Å. The Mg–La bond length is 3.43 Å. All Mg–Al bond lengths are 3.02 Å. La is bonded in a 4-coordinate geometry to twelve Mg and eight equivalent Al atoms. All La–Al bond lengths are 3.78 Å. Al is bonded in a 12-coordinate geometry to eight Mg, two equivalent La, and two equivalent Al atoms. Both Al–Al bond lengths are 2.92 Å.
DOI: 10.17188/1665610
title: Materials Data on KMoPClO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1665611
title: Materials Data on AsRh2 by Materials Project

description: Rh2As is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.42–2.54 Å. In the second Rh site, Rh is bonded in a 3-coordinate geometry to five equivalent As atoms. There are a spread of Rh–As bond distances ranging from 2.48–2.90 Å. As is bonded in a 9-coordinate geometry to nine Rh atoms.
DOI: 10.17188/1665612
title: Materials Data on K2ScAuI6 by Materials Project

description: K2ScAuI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent AuI6 octahedra. All K–I bond lengths are 4.18 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 3.00 Å. I1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Sc3+, and one Au1+ atom.
DOI: 10.17188/1665613
title: Materials Data on LiMnIr2 by Materials Project

description: LiMnIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Li–Ir bond lengths are 2.55 Å. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.55 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms.