cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1673107
title: Materials Data on PuUC2 by Materials Project

description: PuUC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu4+ is bonded to six equivalent C4- atoms to form PuC6 octahedra that share corners with six equivalent UC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Pu–C bond lengths are 2.62 Å. U4+ is bonded to six equivalent C4- atoms to form UC6 octahedra that share corners with six equivalent PuC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 7°. All U–C bond lengths are 2.40 Å. C4- is bonded to three equivalent Pu4+ and three equivalent U4+ atoms to form a mixture of corner and edge-sharing CPu3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1673108
title: Materials Data on LiMnPO4 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: 10.17188/1673109
title: Materials Data on PdRhN5Cl5O by Materials Project

description: PdCl2PdCl4(RhNCl)2(N2O)2(N2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ac1l8io8 molecules; four hydroxylamine, o-amino- molecules; two palladium(ii) chloride molecules; four N2Cl clusters; and four RhNCl clusters. In each N2Cl cluster, N+0.20+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent N+0.20+ atoms. In each RhNCl cluster, Rh4+ is bonded in a 1-coordinate geometry to one N+0.20+ atom. The Rh–N bond length is 1.82 Å. N+0.20+ is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. Cl1- is bonded in a single-bond geometry to one N+0.20+ atom.
DOI: 10.17188/1673110
title: Materials Data on Zr6Ni2O by Materials Project

description: Zr6Ni2O crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zr6Ni2O sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ni atoms. Both Zr–Ni bond lengths are 2.64 Å. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Ni and two equivalent O atoms. Both Zr–Ni bond lengths are 2.65 Å. Both Zr–O bond lengths are 2.27 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Ni and one O atom. Both Zr–Ni bond lengths are 2.65 Å. The Zr–O bond length is 2.34 Å. Ni is bonded in a 6-coordinate geometry to six Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.
DOI: 10.17188/1673111
title: Materials Data on Cu(CO3)2 by Materials Project

description: Cu(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuO4 clusters and one Cu(C2O4)2 sheet oriented in the (1, 0, 0) direction. In each CuO4 cluster, Cu is bonded in a distorted rectangular see-saw-like geometry to four O atoms. All Cu–O bond lengths are 1.83 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. In the Cu(C2O4)2 sheet, Cu is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom.
DOI: 10.17188/1673112
title: Materials Data on SnB6 by Materials Project

description: (B)6Sn is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one tin powder molecule and one B framework. In the B framework, B is bonded in a 5-coordinate geometry to five equivalent B atoms. There is one shorter (1.70 Å) and four longer (1.77 Å) B–B bond length.
DOI: 10.17188/1673113
title: Materials Data on Ta2Mo2O11 by Materials Project

description: Ta2Mo2O11 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ta2Mo2O11 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.93 Å) and three longer (2.06 Å) Ta–O bond length. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 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 bent 150 degrees geometry to one Ta5+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1673115
title: Materials Data on Mn(Fe5N4)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: 10.17188/1673116
title: Materials Data on NdRe2SiC by Materials Project

description: NdRe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd2+ is bonded in a 7-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (3.04 Å) and two longer (3.16 Å) Nd–Si bond lengths. All Nd–C bond lengths are 2.77 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are one shorter (2.50 Å) and two longer (2.53 Å) Re–Si bond lengths. The Re–C bond length is 1.97 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Nd2+ and six equivalent Re3+ atoms. C4- is bonded to four equivalent Nd2+ and two equivalent Re3+ atoms to form a mixture of edge and corner-sharing CNd4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1673118
title: Materials Data on Ca2AlH10ClO8 by Materials Project

description: (Ca2Al(H5O4)2)2Cl2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four hydrochloric acid molecules and two Ca2Al(H5O4)2 sheets oriented in the (0, 0, 1) direction. In each Ca2Al(H5O4)2 sheet, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom.
DOI: 10.17188/1673120
title: Materials Data on KNi(PO3)3 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: 10.17188/1673121
title: Materials Data on Ba3Sr3Np2 by Materials Project

description: Ba3Sr3Np2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.97 Å. All Ba–Np bond lengths are 3.97 Å. In the second Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.97 Å. All Ba–Np bond lengths are 3.97 Å. In the third Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.96 Å. All Ba–Np bond lengths are 3.96 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to six Ba and two equivalent Sr atoms. Both Sr–Sr bond lengths are 3.96 Å. In the second Sr site, Sr is bonded to four equivalent Sr and four equivalent Np atoms to form distorted edge-sharing SrSr4Np4 tetrahedra. All Sr–Np bond lengths are 3.96 Å. Np is bonded in a body-centered cubic geometry to six Ba and two equivalent Sr atoms.
DOI: 10.17188/1673122
title: Materials Data on CeInCu by Materials Project

description: CeCuIn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to six equivalent Cu and six equivalent In atoms to form a mixture of face and edge-sharing CeIn6Cu6 cuboctahedra. All Ce–Cu bond lengths are 3.26 Å. All Ce–In bond lengths are 3.26 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent In atoms. All Cu–In bond lengths are 2.75 Å. In is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cu atoms.
DOI: 10.17188/1673124
title: Materials Data on KMn4(PO4)3 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: 10.17188/1673125
title: Materials Data on Ca2Fe2O5 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: 10.17188/1673126
title: Materials Data on TiNb2W by Materials Project

description: TiNb2W crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiNb2W ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Nb atoms. Both Ti–Nb bond lengths are 2.33 Å. Nb is bonded in a linear geometry to one Ti and one W atom. The Nb–W bond length is 2.30 Å. W is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1673127
title: Materials Data on NiCO4 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: 10.17188/1673129
title: Materials Data on SiTc2Ge by Materials Project

description: Tc2GeSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2GeSi ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to one Ge2+ and one Si4+ atom. The Tc–Ge bond length is 2.40 Å. The Tc–Si bond length is 2.30 Å. Ge2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Si4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1673130
title: Materials Data on LiCrPO5 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: 10.17188/1673131
title: Materials Data on Hf2Al3Ni by Materials Project

description: Hf2NiAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Ni, and nine equivalent Al atoms. There are one shorter (3.12 Å) and three longer (3.19 Å) Hf–Hf bond lengths. All Hf–Ni bond lengths are 3.07 Å. There are three shorter (2.97 Å) and six longer (3.05 Å) Hf–Al bond lengths. Ni is bonded to six equivalent Hf and six equivalent Al atoms to form NiHf6Al6 cuboctahedra that share corners with six equivalent NiHf6Al6 cuboctahedra, corners with twelve equivalent AlHf6Al4Ni2 cuboctahedra, edges with six equivalent NiHf6Al6 cuboctahedra, and faces with eighteen equivalent AlHf6Al4Ni2 cuboctahedra. All Ni–Al bond lengths are 2.55 Å. Al is bonded to six equivalent Hf, two equivalent Ni, and four equivalent Al atoms to form distorted AlHf6Al4Ni2 cuboctahedra that share corners with four equivalent NiHf6Al6 cuboctahedra, corners with fourteen equivalent AlHf6Al4Ni2 cuboctahedra, edges with six equivalent AlHf6Al4Ni2 cuboctahedra, faces with six equivalent NiHf6Al6 cuboctahedra, and faces with twelve equivalent AlHf6Al4Ni2 cuboctahedra. All Al–Al bond lengths are 2.62 Å.
DOI: 10.17188/1673132
title: Materials Data on Ba3Bi3N5 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: 10.17188/1673133
title: Materials Data on Na5Fe6(SiO3)12 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: 10.17188/1673134
title: Materials Data on Mg14CrSb by Materials Project

description: Mg14CrSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, corners with six equivalent MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with sixteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. Both Mg–Cr bond lengths are 3.16 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Sb atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to ten Mg, one Cr, and one Sb atom to form distorted MgMg10CrSb cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with two equivalent SbMg12 cuboctahedra, edges with ten MgMg10Cr2 cuboctahedra, a faceface with one CrMg12 cuboctahedra, a faceface with one SbMg12 cuboctahedra, and faces with thirteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. The Mg–Cr bond length is 3.11 Å. The Mg–Sb bond length is 3.21 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg10Cr2 cuboctahedra, faces with three equivalent CrMg12 cuboctahedra, faces with three equivalent SbMg12 cuboctahedra, and faces with eleven MgMg10Cr2 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with two equivalent SbMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve equivalent MgMg10Cr2 cuboctahedra, edges with twelve equivalent MgMg10CrSb cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.
DOI: 10.17188/1673135
title: Materials Data on CoP4(H5O8)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: 10.17188/1673136
title: Materials Data on Cs2TeS3 by Materials Project

description: Cs2TeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.52–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–4.07 Å. In the third Cs1+ site, Cs1+ is bonded to seven S2- atoms to form a mixture of face, edge, and corner-sharing CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.57–3.91 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.14 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All Te–S bond lengths are 2.37 Å. In the second Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Te–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Cs1+ and one Te4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Cs1+ and one Te4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Te4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cs1+ and one Te4+ atom. In the fifth S2- site, S2- is bonded to five Cs1+ and one Te4+ atom to form a mixture of distorted face and corner-sharing SCs5Te octahedra. The corner-sharing octahedra tilt angles range from 44–53°. In the sixth S2- site, S2- is bonded to five Cs1+ and one Te4+ atom to form a mixture of distorted face, edge, and corner-sharing SCs5Te octahedra. The corner-sharing octahedral tilt angles are 44°.
DOI: 10.17188/1673138
title: Materials Data on MgMn2O4 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: 10.17188/1673139
title: Materials Data on Li3Ti2MnO6 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: 10.17188/1673140
title: Materials Data on La2Sb4Ir3 by Materials Project

description: La2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of La–Ir bond distances ranging from 3.25–3.71 Å. There are a spread of La–Sb bond distances ranging from 3.37–3.90 Å. In the second La site, La is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of La–Ir bond distances ranging from 3.33–3.63 Å. There are a spread of La–Sb bond distances ranging from 3.30–3.83 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five La and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.65–2.76 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four La and four Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.62–2.67 Å. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five La and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.61–2.70 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five La and three Ir atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four La and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five La and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four La and four Ir atoms.