cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274403
title: Materials Data on Bi2Te3 by Materials Project

description: Bi2Te3 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.14 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.13 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.28 Å. In the second Te2- site, Te2- is bonded to six Te2- atoms to form edge-sharing TeTe6 octahedra. All Te–Te bond lengths are 3.28 Å. In the third Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TeBi3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274404
title: Materials Data on Ag10Te4Br3 by Materials Project

description: Ag10Te4Br3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Te+1.75- and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.83–3.17 Å. The Ag–Br bond length is 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight Ag1+ and two equivalent Te+1.75- atoms. All Ag–Ag bond lengths are 2.97 Å. Both Ag–Te bond lengths are 2.80 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te+1.75-, and one Br1- atom. The Ag–Ag bond length is 3.04 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.89 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. There are one shorter (2.87 Å) and one longer (2.94 Å) Ag–Te bond lengths. There are one shorter (2.74 Å) and one longer (2.85 Å) Ag–Br bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one Ag1+, three Te+1.75-, and one Br1- atom. The Ag–Ag bond length is 3.09 Å. There are one shorter (2.90 Å) and two longer (2.98 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.74 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to ten Ag1+ and two equivalent Te+1.75- atoms. All Ag–Ag bond lengths are 3.06 Å. Both Ag–Te bond lengths are 2.80 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and one Br1- atom. There are one shorter (2.81 Å) and one longer (2.87 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.88 Å. There are four inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ and one Te+1.75- atom. The Te–Te bond length is 3.59 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to four Ag1+ and two Te+1.75- atoms. The Te–Te bond length is 2.87 Å. In the third Te+1.75- site, Te+1.75- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the fourth Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to six Ag1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.
DOI: 10.17188/1274405
title: Materials Data on MoCl3 by Materials Project

description: MoCl3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MoCl3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.40–2.50 Å. In the second Mo3+ site, Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.40–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Mo3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo3+ atoms.
DOI: 10.17188/1274406
title: Materials Data on Ba(FeBr4)2 by Materials Project

description: Ba(FeBr4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.35–3.67 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Fe–Br bond lengths. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.35 Å) and one longer (2.40 Å) Fe–Br bond lengths. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ba2+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom.
DOI: 10.17188/1274407
title: Materials Data on CuMo3Cl7 by Materials Project

description: Mo3CuCl7 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.26 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom.
DOI: 10.17188/1274419
title: Materials Data on CaBiAu by Materials Project

description: CaAuBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded to four equivalent Au and six equivalent Bi atoms to form a mixture of distorted face and corner-sharing CaBi6Au4 tetrahedra. All Ca–Au bond lengths are 3.02 Å. All Ca–Bi bond lengths are 3.49 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Bi atoms. All Au–Bi bond lengths are 3.02 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Au atoms.
DOI: 10.17188/1274420
title: Materials Data on Ce2CuGe6 by Materials Project

description: Ce2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Cu and ten Ge atoms. All Ce–Cu bond lengths are 3.17 Å. There are a spread of Ce–Ge bond distances ranging from 3.15–3.40 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.04–3.21 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.36–2.44 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.93 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Cu, and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ce and five Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Ce and five Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Ce and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to six Ce, one Cu, and two equivalent Ge atoms.
DOI: 10.17188/1274421
title: Materials Data on Sc(AlC)3 by Materials Project

description: ScAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc3+ is bonded to six C4- atoms to form ScC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.39 Å) and three longer (2.47 Å) Sc–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ScC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.04 Å) and three longer (2.05 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ScC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.02 Å) and three longer (2.09 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to four C4- atoms. There are three shorter (1.95 Å) and one longer (2.58 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CSc3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and four Al3+ atoms. In the third C4- site, C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form CSc3Al3 octahedra that share corners with three equivalent CAl5 trigonal bipyramids and edges with six equivalent CSc3Al3 octahedra.
DOI: 10.17188/1274422
title: Materials Data on Sr(SiPd)2 by Materials Project

description: Sr(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent Si4- atoms to form SrSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent SrSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent SrSi8 hexagonal bipyramids. All Sr–Si bond lengths are 3.31 Å. Pd3+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent SrSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent SrSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.50 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Pd3+, and one Si4- atom. The Si–Si bond length is 2.49 Å.
DOI: 10.17188/1274423
title: Materials Data on Cs2SnAs2Se9 by Materials Project

description: Cs2SnAs2Se9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.24 Å. Sn2+ is bonded in an octahedral geometry to six Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.72–2.83 Å. There are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.33- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.53 Å. In the second As4+ site, As4+ is bonded in a trigonal non-coplanar geometry to three Se+1.33- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.47 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two Cs1+, one Sn2+, and one Se+1.33- atom. The Se–Se bond length is 2.38 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to three Cs1+, one Sn2+, and one As4+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one Sn2+, and one Se+1.33- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Sn2+, and one As4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one As4+, and one Se+1.33- atom. The Se–Se bond length is 2.35 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Cs1+, one As4+, and one Se+1.33- atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one Sn2+, and one Se+1.33- atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Sn2+, and one As4+ atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one As4+, and one Se+1.33- atom.
DOI: 10.17188/1274424
title: Materials Data on Li9Al4 by Materials Project

description: Al4Li9 is zeta silver zinc-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two Al atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) Li–Al bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Li–Al bond distances ranging from 2.77–2.92 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Al atoms. There are one shorter (2.76 Å) and one longer (2.91 Å) Li–Al bond lengths. In the fourth Li site, Li is bonded in a distorted linear geometry to two equivalent Al atoms. Both Li–Al bond lengths are 2.75 Å. In the fifth Li site, Li is bonded in a 3-coordinate geometry to three Al atoms. There are two shorter (2.71 Å) and one longer (2.85 Å) Li–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to six Li atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to six Li atoms.
DOI: 10.17188/1274425
title: Materials Data on K2NbCl6 by Materials Project

description: K2NbCl6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.36 Å) and four longer (3.54 Å) K–Cl bond lengths. Nb4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.43 Å) and two longer (2.46 Å) Nb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb4+ atom.
DOI: 10.17188/1274426
title: Materials Data on C by Materials Project

description: C crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent C sites. In the first C site, C is bonded to four C atoms to form a mixture of edge and corner-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.51–1.67 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.34 Å.
DOI: 10.17188/1274427
title: Materials Data on Th2Ga by Materials Project

description: Th2Ga is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Ga atoms. All Th–Ga bond lengths are 3.19 Å. Ga is bonded in a 10-coordinate geometry to eight equivalent Th and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.95 Å.
DOI: 10.17188/1274428
title: Materials Data on PrAl by Materials Project

description: PrAl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Pr–Al bond distances ranging from 3.19–3.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight equivalent Pr and two equivalent Al atoms. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to eight equivalent Pr and four Al atoms to form a mixture of edge, corner, and face-sharing AlPr8Al4 cuboctahedra. Both Al–Al bond lengths are 2.88 Å.
DOI: 10.17188/1274429
title: Materials Data on Mg3Ir by Materials Project

description: Mg3Ir crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Mg–Ir bond lengths. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.69 Å. In the third Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.66 Å. In the fourth Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Ir atoms. There are one shorter (2.74 Å) and two longer (2.83 Å) Mg–Ir bond lengths. Ir is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1274430
title: Materials Data on NaAg(CN)2 by Materials Project

description: NaAg(CN)2 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N3- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.54–2.60 Å. Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.05 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C2+ atom.
DOI: 10.17188/1274431
title: Materials Data on AlPI8 by Materials Project

description: AlI4I4(P) is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four phosphorus tetraiodide molecules and four AlI4 clusters. In each AlI4 cluster, Al3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Al–I bond distances ranging from 2.52–2.60 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Al3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Al3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1274432
title: Materials Data on CaAlAu by Materials Project

description: CaAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Au and six equivalent Al atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.24 Å. There are a spread of Ca–Al bond distances ranging from 3.18–3.45 Å. Au is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Al atoms. There are two shorter (2.69 Å) and two longer (2.71 Å) Au–Al bond lengths. Al is bonded in a 4-coordinate geometry to six equivalent Ca and four equivalent Au atoms.
DOI: 10.17188/1274433
title: Materials Data on KNa(BH4)2 by Materials Project

description: NaK(BH4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve H+0.50+ atoms to form KH12 cuboctahedra that share corners with six equivalent NaH6 octahedra, edges with six equivalent KH12 cuboctahedra, and edges with six equivalent BH4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are six shorter (2.72 Å) and six longer (2.82 Å) K–H bond lengths. Na1+ is bonded to six equivalent H+0.50+ atoms to form NaH6 octahedra that share corners with six equivalent KH12 cuboctahedra and corners with six equivalent BH4 tetrahedra. All Na–H bond lengths are 2.42 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share corners with three equivalent NaH6 octahedra and edges with three equivalent KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Na1+, and one B3- atom.
DOI: 10.17188/1274434
title: Materials Data on BaRh2 by Materials Project

description: BaRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Ba–Rh bond lengths are 3.30 Å. Rh is bonded to six equivalent Ba and six equivalent Rh atoms to form a mixture of edge, corner, and face-sharing RhBa6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.82 Å.