cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718755
title: Materials Data on IrC2 by Materials Project

description: IrC2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six C2- atoms to form distorted IrC6 octahedra that share corners with two equivalent CIr3C tetrahedra and edges with two equivalent IrC6 octahedra. There are a spread of Ir–C bond distances ranging from 2.08–2.17 Å. In the second Ir4+ site, Ir4+ is bonded in a 6-coordinate geometry to six C2- atoms. There are a spread of Ir–C bond distances ranging from 2.13–2.24 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 4-coordinate geometry to three Ir4+ and one C2- atom. The C–C bond length is 1.35 Å. In the second C2- site, C2- is bonded to three Ir4+ and one C2- atom to form CIr3C tetrahedra that share a cornercorner with one IrC6 octahedra, corners with five equivalent CIr3C tetrahedra, and an edgeedge with one CIr3C tetrahedra. The corner-sharing octahedral tilt angles are 82°. The C–C bond length is 1.40 Å.
DOI: 10.17188/1718756
title: Materials Data on Cu2NiSnS4 by Materials Project

description: Cu2NiSnS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Ni–S bond lengths are 2.24 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent NiS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent NiS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent NiS4 tetrahedra and corners with eight CuS4 tetrahedra. All Sn–S bond lengths are 2.49 Å. S2- is bonded to one Ni2+, two Cu1+, and one Sn4+ atom to form corner-sharing SCu2NiSn tetrahedra.
DOI: 10.17188/1718757
title: Materials Data on Rb2NbHgF6 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: 10.17188/1718758
title: Materials Data on Li4Mn3Cu2Sb3O16 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: 10.17188/1718759
title: Materials Data on BaSr2Eu by Materials Project

description: BaSr2Eu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Sr atoms. All Ba–Sr bond lengths are 4.15 Å. Sr is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Eu atoms. All Sr–Eu bond lengths are 4.15 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1718760
title: Materials Data on Yb2EuS4 by Materials Project

description: EuYb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 53–73°. There are a spread of Yb–S bond distances ranging from 2.72–3.07 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 53–73°. There are a spread of Yb–S bond distances ranging from 2.65–3.33 Å. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.95–3.20 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb3+ and two equivalent Eu2+ atoms to form distorted edge-sharing SYb3Eu2 square pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Yb3+, two equivalent Eu2+, and one S2- atom. The S–S bond length is 2.20 Å. In the third S2- site, S2- is bonded to three Yb3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing SYb3Eu2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Yb3+, two equivalent Eu2+, and one S2- atom.
DOI: 10.17188/1718761
title: Materials Data on LiMg2 by Materials Project

description: LiMg2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Li is bonded to three equivalent Li and nine Mg atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve equivalent LiLi3Mg9 cuboctahedra, edges with six equivalent LiLi3Mg9 cuboctahedra, edges with twelve equivalent MgLi4Mg8 cuboctahedra, faces with four equivalent LiLi3Mg9 cuboctahedra, and faces with sixteen MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.18 Å. There are a spread of Li–Mg bond distances ranging from 3.08–3.18 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Li and six equivalent Mg atoms to form MgLi6Mg6 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve equivalent LiLi3Mg9 cuboctahedra, edges with eighteen MgLi6Mg6 cuboctahedra, faces with eight equivalent LiLi3Mg9 cuboctahedra, and faces with twelve equivalent MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent MgLi4Mg8 cuboctahedra, edges with eight equivalent LiLi3Mg9 cuboctahedra, edges with ten MgLi6Mg6 cuboctahedra, faces with eight equivalent LiLi3Mg9 cuboctahedra, and faces with twelve MgLi6Mg6 cuboctahedra. There are two shorter (3.16 Å) and four longer (3.19 Å) Mg–Mg bond lengths.
DOI: 10.17188/1718762
title: Materials Data on Yb3(CuSn)4 by Materials Project

description: Yb3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are two shorter (3.17 Å) and four longer (3.22 Å) Yb–Cu bond lengths. There are two shorter (3.15 Å) and four longer (3.30 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to six Sn atoms to form distorted edge-sharing YbSn6 octahedra. There are four shorter (3.11 Å) and two longer (3.19 Å) Yb–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Yb, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.65 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.75 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Yb and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.81 Å.
DOI: 10.17188/1718763
title: Materials Data on Tb5Sn4 by Materials Project

description: Sn4Tb5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.05–3.25 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.18–3.70 Å. In the third Tb site, Tb is bonded to six Sn atoms to form corner-sharing TbSn6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Tb–Sn bond distances ranging from 3.12–3.28 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Tb and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Tb atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Tb and one Sn atom.
DOI: 10.17188/1718764
title: Materials Data on Dy3Ge13Ru4 by Materials Project

description: Dy3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Dy–Ru bond lengths are 3.22 Å. There are eight shorter (3.18 Å) and four longer (3.23 Å) Dy–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Ru, and two Ge atoms. There are one shorter (2.72 Å) and one longer (3.10 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1718765
title: Materials Data on Ti3VNi2(PO4)6 by Materials Project

description: Ti3VNi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.91 Å) and three longer (2.07 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.09 Å) Ti–O bond length. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.10 Å) V–O bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one VO6 octahedra. There are three shorter (2.15 Å) and three longer (2.16 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.19 Å) Ni–O bond lengths. 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 VO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1718766
title: Materials Data on KTaWO6 by Materials Project

description: KTaWO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.80 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ta5+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ta5+, and one W6+ atom.
DOI: 10.17188/1718767
title: Materials Data on ZnInGeAs3 by Materials Project

description: ZnInGeAs3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with two equivalent ZnAs4 tetrahedra, corners with five equivalent InAs4 tetrahedra, and corners with five equivalent GeAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.47–2.52 Å. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with two equivalent InAs4 tetrahedra, corners with five equivalent ZnAs4 tetrahedra, and corners with five equivalent GeAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.65–2.69 Å. Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with five equivalent ZnAs4 tetrahedra, and corners with five equivalent InAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.55 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent Zn2+, one In3+, and one Ge4+ atom to form corner-sharing AsZn2InGe tetrahedra. In the second As3- site, As3- is bonded to one Zn2+, two equivalent In3+, and one Ge4+ atom to form corner-sharing AsZnIn2Ge tetrahedra. In the third As3- site, As3- is bonded to one Zn2+, one In3+, and two equivalent Ge4+ atoms to form corner-sharing AsZnInGe2 tetrahedra.
DOI: 10.17188/1718768
title: Materials Data on BaBeSi by Materials Project

description: BaBeSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Ba–Si bond lengths are 3.43 Å. Be2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Be–Si bond lengths are 2.38 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent Be2+ atoms.
DOI: 10.17188/1718769
title: Materials Data on BaNaTl2 by Materials Project

description: NaBaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.56 Å. Ba is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ba–Tl bond lengths are 3.56 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ba atoms.
DOI: 10.17188/1718770
title: Materials Data on AlFe4Hg2O2F by Materials Project

description: (Fe2HgO)2AlF crystallizes in the tetragonal I4cm space group. The structure is three-dimensional and consists of two AlF ribbons oriented in the (0, 0, 1) direction and one Fe2HgO framework. In each AlF ribbon, Al is bonded in a linear geometry to two equivalent F atoms. There is one shorter (1.83 Å) and one longer (1.97 Å) Al–F bond length. F is bonded in a linear geometry to two equivalent Al atoms. In the Fe2HgO framework, Fe is bonded in a single-bond geometry to two equivalent Hg and one O atom. There are one shorter (2.98 Å) and one longer (3.08 Å) Fe–Hg bond lengths. The Fe–O bond length is 1.85 Å. Hg is bonded in a 5-coordinate geometry to four equivalent Fe and one O atom. The Hg–O bond length is 2.76 Å. O is bonded in a bent 120 degrees geometry to two equivalent Fe and one Hg atom.
DOI: 10.17188/1718771
title: Materials Data on ErAgSn by Materials Project

description: ErAgSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.15 Å) and three longer (3.36 Å) Er–Ag bond lengths. There are three shorter (3.20 Å) and three longer (3.73 Å) Er–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Er, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.82 Å. The Ag–Sn bond length is 3.04 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Er, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.93 Å.
DOI: 10.17188/1718772
title: Materials Data on Li5Mn(CoO4)2 by Materials Project

description: Li5Mn(CoO4)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.06–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.11 Å) and two longer (2.13 Å) Li–O bond lengths. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Co–O bond distances ranging from 1.78–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn7+, and two equivalent Co2+ atoms to form a mixture of distorted corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the second O2- site, O2- is bonded to five Li1+ and one Co2+ atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Co2+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the fourth O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn7+, and one Co2+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1718773
title: Materials Data on Na3ErBr6 by Materials Project

description: Na3ErBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent ErBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Na–Br bond distances ranging from 2.92–3.10 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.98–3.67 Å. Er3+ is bonded to six Br1- atoms to form ErBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Er–Br bond distances ranging from 2.77–2.80 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Na1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Er trigonal pyramids. In the second Br1- site, Br1- is bonded to three Na1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Er trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Er3+ atom.
DOI: 10.17188/1718774
title: Materials Data on Zr2IrRh by Materials Project

description: Zr2IrRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2IrRh ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Ir and one Rh atom. The Zr–Ir bond length is 2.37 Å. The Zr–Rh bond length is 2.36 Å. Ir is bonded in a linear geometry to two equivalent Zr atoms. Rh is bonded in a linear geometry to two equivalent Zr atoms.