cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696679
title: Materials Data on ZnFeBO4 by Materials Project

description: FeZnBO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent ZnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent ZnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Fe–O bond distances ranging from 1.93–2.17 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Zn–O bond distances ranging from 2.02–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form corner-sharing OZn2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+, one Zn2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Zn2+, and one B3+ atom.
DOI: 10.17188/1696680
title: Materials Data on Er5SbPt2 by Materials Project

description: Er5Pt2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Pt and two equivalent Sb atoms to form distorted ErSb2Pt4 octahedra that share corners with six equivalent ErSb2Pt4 octahedra, corners with sixteen equivalent ErSb2Pt3 trigonal bipyramids, and faces with eight equivalent ErSb2Pt3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Er–Pt bond lengths are 2.99 Å. Both Er–Sb bond lengths are 3.41 Å. In the second Er site, Er is bonded to three equivalent Pt and two equivalent Sb atoms to form distorted ErSb2Pt3 trigonal bipyramids that share corners with four equivalent ErSb2Pt4 octahedra, corners with twelve equivalent ErSb2Pt3 trigonal bipyramids, edges with seven equivalent ErSb2Pt3 trigonal bipyramids, faces with two equivalent ErSb2Pt4 octahedra, and a faceface with one ErSb2Pt3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are one shorter (2.91 Å) and two longer (2.96 Å) Er–Pt bond lengths. Both Er–Sb bond lengths are 3.26 Å. Pt is bonded in a 8-coordinate geometry to eight Er atoms. Sb is bonded in a 10-coordinate geometry to ten Er atoms.
DOI: 10.17188/1696682
title: Materials Data on Li7MnP4O14F 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: 10.17188/1696684
title: Materials Data on YbH7C4O11 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: 10.17188/1696685
title: Materials Data on LiMn2(PO4)2 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: 10.17188/1696686
title: Materials Data on Rb2MnH2OF5 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: 10.17188/1696687
title: Materials Data on ZnCl3 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: 10.17188/1696688
title: Materials Data on Li5Mn6(BO3)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: 10.17188/1696689
title: Materials Data on Li2CrFeO4 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: 10.17188/1696690
title: Materials Data on Cd(C4N3)2 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: 10.17188/1696691
title: Materials Data on Zr5Sn3Se by Materials Project

description: Zr5Sn3Se crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.06 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent Se atoms. There are a spread of Zr–Sn bond distances ranging from 2.96–3.25 Å. Both Zr–Se bond lengths are 2.74 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. Se is bonded to six equivalent Zr atoms to form face-sharing SeZr6 octahedra.
DOI: 10.17188/1696692
title: Materials Data on Nb6Al11Ir by Materials Project

description: Nb6IrAl11 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to four equivalent Nb, one Ir, and eleven Al atoms. There are a spread of Nb–Nb bond distances ranging from 3.05–3.21 Å. The Nb–Ir bond length is 3.09 Å. There are a spread of Nb–Al bond distances ranging from 2.93–3.05 Å. Ir is bonded to six equivalent Nb and six equivalent Al atoms to form distorted IrNb6Al6 cuboctahedra that share corners with twelve equivalent AlNb6Al6 cuboctahedra, edges with six equivalent AlNb6Al6 cuboctahedra, faces with two equivalent IrNb6Al6 cuboctahedra, and faces with twelve equivalent AlNb6Al6 cuboctahedra. All Ir–Al bond lengths are 2.54 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Nb and six Al atoms to form AlNb6Al6 cuboctahedra that share corners with two equivalent IrNb6Al6 cuboctahedra, corners with ten AlNb6Al6 cuboctahedra, edges with three equivalent AlNb6Al6 cuboctahedra, faces with two equivalent IrNb6Al6 cuboctahedra, and faces with thirteen AlNb6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.49–2.70 Å. In the second Al site, Al is bonded to six equivalent Nb and six equivalent Al atoms to form AlNb6Al6 cuboctahedra that share corners with six equivalent AlNb6Al6 cuboctahedra, edges with three equivalent IrNb6Al6 cuboctahedra, edges with three equivalent AlNb6Al6 cuboctahedra, and faces with fourteen AlNb6Al6 cuboctahedra. In the third Al site, Al is bonded in a distorted water-like geometry to six equivalent Nb, two equivalent Ir, and two equivalent Al atoms.
DOI: 10.17188/1696693
title: Materials Data on As8H2CS10(N10Cl)2 by Materials Project

description: (As4(N2S)5)2CH2Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and eight As4(N2S)5 clusters. In each As4(N2S)5 cluster, there are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three N+1.20- atoms. All As–N bond lengths are 1.91 Å. In the second As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three N+1.20- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) As–N bond length. In the third As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three N+1.20- atoms. There are a spread of As–N bond distances ranging from 1.90–1.93 Å. In the fourth As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three N+1.20- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) As–N bond length. There are ten inequivalent N+1.20- sites. In the first N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the second N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the third N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the fourth N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the fifth N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the sixth N+1.20- site, N+1.20- is bonded in a trigonal planar geometry to two As5+ and one S2- atom. The N–S bond length is 1.70 Å. In the seventh N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.55 Å. In the eighth N+1.20- site, N+1.20- is bonded in a trigonal planar geometry to two As5+ and one S2- atom. The N–S bond length is 1.69 Å. In the ninth N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. In the tenth N+1.20- site, N+1.20- is bonded in a bent 120 degrees geometry to one As5+ and one S2- atom. The N–S bond length is 1.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.20- atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.20- atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.20- atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.20- atoms. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.20- atoms.
DOI: 10.17188/1696694
title: Materials Data on Na2LiCrF6 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: 10.17188/1696695
title: Materials Data on LiMnF4 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: 10.17188/1696696
title: Materials Data on CaAl2(OF3)2 by Materials Project

description: CaAl2(OF3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Ca–O bond lengths are 2.53 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent O and four F atoms to form edge-sharing AlO2F4 octahedra. Both Al–O bond lengths are 1.93 Å. All Al–F bond lengths are 1.84 Å. In the second Al site, Al is bonded to two equivalent O and four F atoms to form distorted edge-sharing AlO2F4 octahedra. Both Al–O bond lengths are 1.95 Å. There is two shorter (1.74 Å) and two longer (1.90 Å) Al–F bond length. O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two Al atoms. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two Al atoms. In the second F site, F is bonded in a 3-coordinate geometry to two equivalent Ca and one Al atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom.
DOI: 10.17188/1696697
title: Materials Data on CoPS by Materials Project

description: CoSP is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent P1- and three equivalent S2- atoms to form CoP3S3 octahedra that share corners with twelve equivalent CoP3S3 octahedra, corners with three equivalent PCo3S tetrahedra, and corners with three equivalent SCo3P tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Co–P bond lengths are 2.25 Å. All Co–S bond lengths are 2.27 Å. P1- is bonded to three equivalent Co3+ and one S2- atom to form PCo3S tetrahedra that share corners with three equivalent CoP3S3 octahedra, corners with six equivalent PCo3S tetrahedra, and corners with nine equivalent SCo3P tetrahedra. The corner-sharing octahedral tilt angles are 78°. The P–S bond length is 2.17 Å. S2- is bonded to three equivalent Co3+ and one P1- atom to form SCo3P tetrahedra that share corners with three equivalent CoP3S3 octahedra, corners with six equivalent SCo3P tetrahedra, and corners with nine equivalent PCo3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.
DOI: 10.17188/1696698
title: Materials Data on Gd4As2O9 by Materials Project

description: Gd4As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form edge-sharing GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.43 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.87 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.74 Å. In the fourth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.22–2.64 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.84 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.85 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two As3+ atoms. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted corner and edge-sharing OGd4 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted corner and edge-sharing OGd4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one As3+ atom.
DOI: 10.17188/1696699
title: Materials Data on Cd2SO6 by Materials Project

description: Cd2SO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 pentagonal pyramids, corners with three equivalent SO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.21–2.45 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with two equivalent CdO6 octahedra, corners with three equivalent SO4 tetrahedra, edges with two equivalent CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cd–O bond distances ranging from 2.22–2.46 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with three equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the second O site, O is bonded in a 1-coordinate geometry to two Cd and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Cd and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms.
DOI: 10.17188/1696700
title: Materials Data on Eu(GaGe2)2 by Materials Project

description: EuGa2Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 6-coordinate geometry to six equivalent Ga and eight Ge atoms. There are two shorter (3.25 Å) and four longer (3.58 Å) Eu–Ga bond lengths. There are four shorter (3.44 Å) and four longer (3.60 Å) Eu–Ge bond lengths. Ga is bonded in a 7-coordinate geometry to three equivalent Eu, one Ga, and three Ge atoms. The Ga–Ga bond length is 2.49 Å. There are one shorter (2.50 Å) and two longer (2.53 Å) Ga–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Ga, and two Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Eu, one Ga, and three Ge atoms. Both Ge–Ge bond lengths are 2.55 Å.
DOI: 10.17188/1696701
title: Materials Data on SmPaO4 by Materials Project

description: PaSmO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.31 Å. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.41 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm2Pa2 tetrahedra.
DOI: 10.17188/1696702
title: Materials Data on Li4Cr2Fe3Co3O16 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: 10.17188/1696703
title: Materials Data on Li2MnVP2(O4F)2 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: 10.17188/1696704
title: Materials Data on Li6V3P8O29 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: 10.17188/1696705
title: Materials Data on Sr2CdCu(SO)2 by Materials Project

description: Sr2CuCd(SO)2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.16 Å. There are two shorter (2.60 Å) and two longer (2.63 Å) Sr–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and four equivalent O2- atoms. Both Cu–S bond lengths are 3.19 Å. All Cu–O bond lengths are 1.97 Å. Cd2+ is bonded to four equivalent S2- atoms to form corner-sharing CdS4 tetrahedra. All Cd–S bond lengths are 2.60 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Cu2+, and two equivalent Cd2+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1696706
title: Materials Data on Ga3Rh by Materials Project

description: RhGa3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.46–2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a linear geometry to two equivalent Rh atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Rh atoms.