cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662751
title: Materials Data on K3Mo by Materials Project

description: K3Mo is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Mo atoms to form a mixture of distorted edge, face, and corner-sharing KK4Mo4 tetrahedra. All K–K bond lengths are 4.00 Å. All K–Mo bond lengths are 4.00 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Mo is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1662752
title: Materials Data on Ti2FeO5 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: 10.17188/1662754
title: Materials Data on Ca2Mn7Si10H12O35 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: 10.17188/1662755
title: Materials Data on DyErAg2 by Materials Project

description: ErDyAg2 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 atoms. All Er–Ag bond lengths are 3.14 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Dy–Ag bond lengths are 3.14 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.
DOI: 10.17188/1662756
title: Materials Data on LiNi3O4 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: 10.17188/1662757
title: Materials Data on KHS2O7 by Materials Project

description: KHS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.36 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.61 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom.
DOI: 10.17188/1662758
title: Materials Data on Al17(BC3)6 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: 10.17188/1662759
title: Materials Data on Li2MgAu by Materials Project

description: Li2MgAu 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 in a 4-coordinate geometry to four equivalent Li, four equivalent Mg, and six equivalent Au atoms. All Li–Li bond lengths are 2.80 Å. All Li–Mg bond lengths are 2.80 Å. All Li–Au bond lengths are 3.24 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Au atoms to form distorted edge-sharing LiLi4Au4 tetrahedra. All Li–Au bond lengths are 2.80 Å. Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Au atoms. All Mg–Au bond lengths are 2.80 Å. Au is bonded in a distorted body-centered cubic geometry to ten Li and four equivalent Mg atoms.
DOI: 10.17188/1662760
title: Materials Data on YAg3 by Materials Project

description: YAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (3.01 Å) and six longer (3.48 Å) Y–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Y and four equivalent Ag atoms to form a mixture of distorted edge, face, and corner-sharing AgY4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.01 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Y and eight equivalent Ag atoms.
DOI: 10.17188/1662761
title: Materials Data on Y2ZnPt by Materials Project

description: Y2PtZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Zn atoms. All Y–Pt bond lengths are 3.06 Å. All Y–Zn bond lengths are 3.06 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1662762
title: Materials Data on SN8O13 by Materials Project

description: (N2)5(NO3)6(SO4)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of ten ammonia molecules, six nitric acid molecules, and two sulfuric acid molecules.
DOI: 10.17188/1662763
title: Materials Data on GaCo2Ni by Materials Project

description: Co2NiGa is Tungsten-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Ga atoms. All Co–Ni bond lengths are 2.44 Å. All Co–Ga bond lengths are 2.48 Å. Ni is bonded in a 8-coordinate geometry to eight equivalent Co atoms. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1662764
title: Materials Data on LiV18O44 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: 10.17188/1662765
title: Materials Data on GdTc3 by Materials Project

description: GdTc3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to fourteen Tc1- atoms. There are a spread of Gd–Tc bond distances ranging from 2.80–3.26 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to fourteen Tc1- atoms. There are a spread of Gd–Tc bond distances ranging from 2.80–3.26 Å. There are three inequivalent Tc1- sites. In the first Tc1- site, Tc1- is bonded to four Gd3+ and four Tc1- atoms to form a mixture of distorted edge, corner, and face-sharing TcGd4Tc4 tetrahedra. All Tc–Tc bond lengths are 2.80 Å. In the second Tc1- site, Tc1- is bonded in a 8-coordinate geometry to six Gd3+ and eight equivalent Tc1- atoms. In the third Tc1- site, Tc1- is bonded in a 8-coordinate geometry to six Gd3+ and eight equivalent Tc1- atoms.
DOI: 10.17188/1662766
title: Materials Data on Al2Bi2O7 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: 10.17188/1662768
title: Materials Data on La5Ti4GaO17 by Materials Project

description: La5Ti4GaO17 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent GaO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.99 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.05 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Ti–O bond distances ranging from 1.83–2.11 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ga–O bond distances ranging from 1.97–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four La3+, one Ti4+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to three equivalent La3+ and one Ti4+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+, one Ti4+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1662771
title: Materials Data on Li3CrFe3O8 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: 10.17188/1662772
title: Materials Data on Ho3Sc by Materials Project

description: Ho3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Sc atoms to form HoHo8Sc4 cuboctahedra that share corners with four equivalent ScHo12 cuboctahedra, corners with fourteen equivalent HoHo8Sc4 cuboctahedra, edges with six equivalent ScHo12 cuboctahedra, edges with twelve equivalent HoHo8Sc4 cuboctahedra, faces with four equivalent ScHo12 cuboctahedra, and faces with sixteen equivalent HoHo8Sc4 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.45–3.58 Å. There are two shorter (3.41 Å) and two longer (3.53 Å) Ho–Sc bond lengths. Sc is bonded to twelve equivalent Ho atoms to form ScHo12 cuboctahedra that share corners with six equivalent ScHo12 cuboctahedra, corners with twelve equivalent HoHo8Sc4 cuboctahedra, edges with eighteen equivalent HoHo8Sc4 cuboctahedra, faces with eight equivalent ScHo12 cuboctahedra, and faces with twelve equivalent HoHo8Sc4 cuboctahedra.
DOI: 10.17188/1662773
title: Materials Data on Hf(AlFe)6 by Materials Project

description: Fe6Al6Hf crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.24 Å) Hf–Fe bond lengths. There are two shorter (2.82 Å) and six longer (2.93 Å) Hf–Al bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Hf, four Fe, and six Al atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Fe–Fe bond lengths. There are two shorter (2.50 Å) and four longer (2.57 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Fe, and six Al atoms. There are a spread of Fe–Al bond distances ranging from 2.55–2.60 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Hf, six Fe, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Hf, six Fe, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 6-coordinate geometry to two equivalent Hf, six Fe, and two equivalent Al atoms.
DOI: 10.17188/1662774
title: Materials Data on Tb4CdNi by Materials Project

description: Tb4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Tb–Ni bond lengths are 2.80 Å. All Tb–Cd bond lengths are 3.44 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Tb–Ni bond lengths are 2.80 Å. Both Tb–Cd bond lengths are 3.49 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Tb–Ni bond lengths are 3.48 Å. Both Tb–Cd bond lengths are 3.24 Å. Ni is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å.
DOI: 10.17188/1662775
title: Materials Data on CsYb(MoO4)2 by Materials Project

description: CsYb(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (3.11 Å) and four longer (3.55 Å) Cs–O bond lengths. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.47 Å) Yb–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.76 Å) and three longer (1.82 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Yb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1662776
title: Materials Data on Zr2TiAl by Materials Project

description: Zr2TiAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Zr–Ti bond lengths are 2.97 Å. All Zr–Al bond lengths are 2.97 Å. Ti is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1662777
title: Materials Data on Sr4SnN4 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: 10.17188/1662778
title: Materials Data on VH10SNO9 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: 10.17188/1662779
title: Materials Data on Mo3C7Br3NCl3O7 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: 10.17188/1662780
title: Materials Data on NdAsO4 by Materials Project

description: NdAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.51 Å) Nd–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one As5+ atom.
DOI: 10.17188/1662781
title: Materials Data on LiZnCu2 by Materials Project

description: LiCu2Zn 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 Cu and six equivalent Zn atoms. All Li–Cu bond lengths are 2.55 Å. All Li–Zn bond lengths are 2.94 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Zn atoms. All Cu–Zn bond lengths are 2.55 Å. Zn is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Cu atoms.
DOI: 10.17188/1662782
title: Materials Data on RbWO7 by Materials Project

description: RbWO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.54 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.27 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of W–O bond distances ranging from 1.81–2.25 Å. In the second W site, W is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of W–O bond distances ranging from 1.76–2.46 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Rb, one W, and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Rb, one W, and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Rb and two W atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Rb, one W, and one O atom. The O–O bond length is 1.45 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one W, and one O atom. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one W atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Rb, one W, and one O atom. The O–O bond length is 1.28 Å. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Rb, one W, and one O atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one W atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Rb, one W, and one O atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Rb, one W, and one O atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Rb and one W atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Rb and one O atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Rb, one W, and one O atom.
DOI: 10.17188/1662783
title: Materials Data on VZn10(B4Rh9)2 by Materials Project

description: VZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All V–Rh bond lengths are 2.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.71 Å) and two longer (2.83 Å) Rh–Zn bond lengths. All Rh–B bond lengths are 2.21 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.83 Å. All Rh–B bond lengths are 2.21 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.61–2.87 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.61–2.77 Å. Both Rh–B bond lengths are 2.10 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent V, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.80 Å) and two longer (2.89 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Rh atoms. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.63 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.