cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727220
title: Materials Data on BaMg6Zr by Materials Project

description: BaMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Zr2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with four equivalent MgBa2Mg8Zr2 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.38–3.58 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Zr atoms to form distorted MgBa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgBa2Mg8Zr2 cuboctahedra, edges with four equivalent BaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent MgBa2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.34–3.39 Å. There are one shorter (3.37 Å) and one longer (3.39 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Zr atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.16 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.18 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent BaMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent BaMg12 cuboctahedra, and faces with four equivalent MgBa2Mg8Zr2 cuboctahedra.
DOI: 10.17188/1727221
title: Materials Data on ZnH9C4(NO2)3 by Materials Project

description: ZnH3(CO2)3CN3H6 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional and consists of four guanidinium molecules and one ZnH3(CO2)3 framework. In the ZnH3(CO2)3 framework, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.13 Å) and two longer (2.16 Å) Zn–O bond lengths. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+2.50+ atom.
DOI: 10.17188/1727222
title: Materials Data on Ba2CoC2(O3F)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: 10.17188/1727223
title: Materials Data on LiDySn2 by Materials Project

description: LiDySn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Dy and five Sn atoms. All Li–Dy bond lengths are 3.39 Å. There are a spread of Li–Sn bond distances ranging from 2.47–2.68 Å. Dy is bonded in a 12-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.37–3.60 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Dy atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Dy atoms to form a mixture of distorted edge and face-sharing SnLi4Dy4 tetrahedra.
DOI: 10.17188/1727224
title: Materials Data on TiCuNO4F7 by Materials Project

description: (TiCu(O2F3)2)2N2F2 crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two ammonia molecules, two hydrofluoric acid molecules, and two TiCu(O2F3)2 clusters. In each TiCu(O2F3)2 cluster, Ti is bonded to six F atoms to form TiF6 octahedra that share a cornercorner with one CuO4F square pyramid. There are a spread of Ti–F bond distances ranging from 1.85–1.91 Å. Cu is bonded to four equivalent O and one F atom to form distorted CuO4F square pyramids that share a cornercorner with one TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.81 Å. The Cu–F bond length is 2.31 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Ti and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Ti atom. In the third F site, F is bonded in a single-bond geometry to one Ti atom.
DOI: 10.17188/1727226
title: Materials Data on Li2BrO by Materials Project

description: Li2OBr crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded in a distorted linear geometry to two equivalent O and four equivalent Br atoms. Both Li–O bond lengths are 2.01 Å. All Li–Br bond lengths are 2.80 Å. O is bonded in a square co-planar geometry to four equivalent Li atoms. Br is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1727227
title: Materials Data on Li2InCuF6 by Materials Project

description: (Li)2CuInF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one CuInF6 framework. In the CuInF6 framework, Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.11 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a linear geometry to one Cu1+ and one In3+ atom.
DOI: 10.17188/1727228
title: Materials Data on LiO8 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: 10.17188/1727229
title: Materials Data on PrNdCo14B by Materials Project

description: NdPrCo14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Nd–Co bond distances ranging from 2.96–3.31 Å. The Nd–B bond length is 2.84 Å. Pr is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Pr–Co bond distances ranging from 2.96–3.24 Å. Both Pr–B bond lengths are 3.14 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nd, one Pr, and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPrNd2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.72 Å. In the second Co site, Co is bonded in a distorted single-bond geometry to one Nd, one Pr, seven Co, and one B atom. There are a spread of Co–Co bond distances ranging from 2.41–2.72 Å. The Co–B bond length is 2.05 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, four Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.71 Å. Both Co–B bond lengths are 2.03 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Nd, one Pr, and twelve Co atoms. There are two shorter (2.58 Å) and two longer (2.59 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to two equivalent Nd, two equivalent Pr, and eight Co atoms to form a mixture of corner and face-sharing CoPr2Nd2Co8 cuboctahedra. All Co–Co bond lengths are 2.46 Å. In the sixth Co site, Co is bonded in a distorted q6 geometry to one Nd, one Pr, and ten Co atoms. There are two shorter (2.42 Å) and one longer (2.49 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to one Nd, two equivalent Pr, and six Co atoms.
DOI: 10.17188/1727230
title: Materials Data on VCoSb by Materials Project

description: CoVSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to five equivalent Sb3- atoms to form VSb5 trigonal bipyramids that share corners with twelve equivalent CoSb6 octahedra, corners with eight equivalent VSb5 trigonal bipyramids, edges with six equivalent VSb5 trigonal bipyramids, and faces with six equivalent CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–63°. There are three shorter (2.59 Å) and two longer (2.62 Å) V–Sb bond lengths. Co1+ is bonded to six equivalent Sb3- atoms to form distorted CoSb6 octahedra that share corners with twelve equivalent CoSb6 octahedra, corners with twelve equivalent VSb5 trigonal bipyramids, edges with six equivalent CoSb6 octahedra, faces with two equivalent CoSb6 octahedra, and faces with six equivalent VSb5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. All Co–Sb bond lengths are 2.90 Å. Sb3- is bonded to five equivalent V2+ and six equivalent Co1+ atoms to form a mixture of distorted corner and face-sharing SbV5Co6 trigonal bipyramids.
DOI: 10.17188/1727231
title: Materials Data on Mg5Sc by Materials Project

description: Mg5Sc is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent ScMg10Sc2 cuboctahedra, edges with ten MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.25 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sc atoms to form MgMg8Sc4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent ScMg10Sc2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent ScMg10Sc2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. All Mg–Sc bond lengths are 3.18 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent ScMg10Sc2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.20 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.16 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Sc bond lengths are 3.24 Å. Sc is bonded to ten Mg and two equivalent Sc atoms to form ScMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent ScMg10Sc2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Sc–Sc bond lengths are 3.24 Å.
DOI: 10.17188/1727232
title: Materials Data on LiV3Zn2O8 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: 10.17188/1727233
title: Materials Data on Na3CO5 by Materials Project

description: Na3CO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal planar geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.93 Å. In the second Na site, Na is bonded in a trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.19–2.31 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.36 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to three Na and one C atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Na and one C atom.
DOI: 10.17188/1727234
title: Materials Data on ThCdPd2 by Materials Project

description: ThPd2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Th–Pd bond lengths are 3.02 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Cd atoms. All Pd–Cd bond lengths are 3.02 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1727236
title: Materials Data on Mg(BO4)4 by Materials Project

description: Mg(B2O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Mg(B2O7)2 framework. In the Mg(B2O7)2 framework, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.36 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.46 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.30–1.47 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.29–1.47 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.48 Å) O–O bond length. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Mg, one B, and one O atom. The O–O bond length is 1.77 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.34 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.74 Å. In the ninth O site, O is bonded in a linear geometry to two equivalent O atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent O atoms. In the eleventh O site, O is bonded in a linear geometry to one Mg and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.33 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom.
DOI: 10.17188/1727237
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.84 Å) and two longer (2.85 Å) Ce–Se bond lengths. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1727238
title: Materials Data on CoNiAs2 by Materials Project

description: CoNiAs2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent As3- atoms to form CoAs6 octahedra that share corners with twelve equivalent NiAs6 octahedra, edges with six equivalent CoAs6 octahedra, and faces with two equivalent NiAs6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–As bond lengths are 2.41 Å. Ni2+ is bonded to six equivalent As3- atoms to form NiAs6 octahedra that share corners with twelve equivalent CoAs6 octahedra, edges with six equivalent NiAs6 octahedra, and faces with two equivalent CoAs6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–As bond lengths are 2.46 Å. As3- is bonded in a 6-coordinate geometry to three equivalent Co4+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1727240
title: Materials Data on HgNO4 by Materials Project

description: HgNO4 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgNO4 clusters. Hg is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Hg–O bond distances ranging from 2.01–2.46 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.36 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Hg atoms. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a water-like geometry to one Hg and one N atom.
DOI: 10.17188/1727242
title: Materials Data on Ba2LiUO6 by Materials Project

description: LiBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are four shorter (2.18 Å) and two longer (2.20 Å) Li–O bond lengths. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.13 Å. U is bonded to six O atoms to form UO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All U–O bond lengths are 2.06 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Li, four equivalent Ba, and one U atom. In the second O site, O is bonded in a distorted linear geometry to one Li, four equivalent Ba, and one U atom. In the third O site, O is bonded in a distorted linear geometry to one Li, four equivalent Ba, and one U atom.
DOI: 10.17188/1727243
title: Materials Data on CsRb2Au7 by Materials Project

description: CsRb2Au7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two equivalent Rb1+ and twelve Au+0.43- atoms. Both Cs–Rb bond lengths are 3.77 Å. There are a spread of Cs–Au bond distances ranging from 3.63–4.16 Å. There are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Au+0.43- atoms to form RbAu12 cuboctahedra that share corners with four equivalent RbAu12 cuboctahedra, faces with two equivalent RbAu12 cuboctahedra, and faces with eight equivalent AuCs2Rb4Au6 cuboctahedra. There are a spread of Rb–Au bond distances ranging from 3.53–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two equivalent Cs1+ and twelve Au+0.43- atoms. There are a spread of Rb–Au bond distances ranging from 3.61–4.15 Å. There are four inequivalent Au+0.43- sites. In the first Au+0.43- site, Au+0.43- is bonded in a 10-coordinate geometry to two equivalent Cs1+, three Rb1+, and five Au+0.43- atoms. There are a spread of Au–Au bond distances ranging from 2.71–2.95 Å. In the second Au+0.43- site, Au+0.43- is bonded in a 10-coordinate geometry to one Cs1+, four Rb1+, and five Au+0.43- atoms. There are a spread of Au–Au bond distances ranging from 2.69–2.88 Å. In the third Au+0.43- site, Au+0.43- is bonded to two equivalent Cs1+, four Rb1+, and six Au+0.43- atoms to form AuCs2Rb4Au6 cuboctahedra that share corners with ten equivalent AuCs2Rb4Au6 cuboctahedra, edges with two equivalent AuCs2Rb4Au6 cuboctahedra, faces with two equivalent AuCs2Rb4Au6 cuboctahedra, and faces with four equivalent RbAu12 cuboctahedra. There are one shorter (2.85 Å) and one longer (2.87 Å) Au–Au bond lengths. In the fourth Au+0.43- site, Au+0.43- is bonded in a body-centered cubic geometry to two equivalent Cs1+, two equivalent Rb1+, and four Au+0.43- atoms.