cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743939
title: Materials Data on HfHg4(AsCl3)2 by Materials Project

description: HfHg4(AsCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.46–2.51 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two As3- and one Cl1- atom. There are one shorter (2.52 Å) and one longer (2.53 Å) Hg–As bond lengths. The Hg–Cl bond length is 3.40 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Cl1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Hg–As bond lengths. There are one shorter (3.37 Å) and one longer (3.47 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As3- and two Cl1- atoms. Both Hg–As bond lengths are 2.54 Å. There are one shorter (3.07 Å) and one longer (3.32 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As3- and four Cl1- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.23–3.52 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Hg2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one Hg2+ atom.
DOI: 10.17188/1743940
title: Materials Data on MnAl(WO4)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: 10.17188/1743941
title: Materials Data on In5Sb3 by Materials Project

description: In5Sb3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent In+1.80+ sites. In the first In+1.80+ site, In+1.80+ is bonded to six Sb3- atoms to form InSb6 octahedra that share corners with six equivalent InSb6 octahedra, corners with sixteen equivalent InSb5 trigonal bipyramids, and faces with eight equivalent InSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–44°. There are four shorter (3.12 Å) and two longer (3.41 Å) In–Sb bond lengths. In the second In+1.80+ site, In+1.80+ is bonded to five Sb3- atoms to form InSb5 trigonal bipyramids that share corners with four equivalent InSb6 octahedra, corners with twelve equivalent InSb5 trigonal bipyramids, edges with seven equivalent InSb5 trigonal bipyramids, faces with two equivalent InSb6 octahedra, and a faceface with one InSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of In–Sb bond distances ranging from 3.17–3.35 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten In+1.80+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight In+1.80+ atoms.
DOI: 10.17188/1743942
title: Materials Data on KLa2Ag3Te8 by Materials Project

description: KLa2Ag3Te8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one KLa2Ag3Te8 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of K–Te bond distances ranging from 3.57–3.81 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of La–Te bond distances ranging from 3.28–3.43 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of La–Te bond distances ranging from 3.28–3.41 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to six Ag1+ and four Te+1.25- atoms. There are two shorter (2.99 Å) and four longer (3.15 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.87–3.04 Å. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to six Ag1+ and four Te+1.25- atoms. Both Ag–Ag bond lengths are 3.00 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.04 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four equivalent Te+1.25- atoms. There are two shorter (3.14 Å) and two longer (3.15 Å) Ag–Te bond lengths. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to four equivalent K1+ and four Ag1+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te+1.25- atoms. All Te–Te bond lengths are 3.15 Å. In the third Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.25- atoms. All Te–Te bond lengths are 3.15 Å. In the fourth Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te+1.25- atoms. In the fifth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five La3+ atoms. In the seventh Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent La3+, and four equivalent Te+1.25- atoms. In the eighth Te+1.25- site, Te+1.25- is bonded in a 8-coordinate geometry to eight Ag1+ atoms.
DOI: 10.17188/1743943
title: Materials Data on KVSO6 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: 10.17188/1743944
title: Materials Data on K2MnH8(SO6)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: 10.17188/1743945
title: Materials Data on Ca3Ac by Materials Project

description: Ca3Ac is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ac atoms. All Ca–Ca bond lengths are 3.80 Å. All Ca–Ac bond lengths are 3.80 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent Ac atoms. All Ca–Ac bond lengths are 4.38 Å. Ac is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms.
DOI: 10.17188/1743946
title: Materials Data on KRbO3 by Materials Project

description: RbKO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent KO6 octahedra. All Rb–O bond lengths are 3.54 Å. K is bonded to six equivalent O atoms to form KO6 octahedra that share corners with six equivalent KO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–O bond lengths are 2.50 Å. O is bonded in a linear geometry to four equivalent Rb and two equivalent K atoms.
DOI: 10.17188/1743948
title: Materials Data on Ni(HO)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: 10.17188/1743949
title: Materials Data on AgN by Materials Project

description: NAg crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two NAg sheets oriented in the (0, 0, 1) direction. Ag3+ is bonded in a distorted square co-planar geometry to four equivalent N3- atoms. There are two shorter (2.14 Å) and two longer (2.16 Å) Ag–N bond lengths. N3- is bonded to four equivalent Ag3+ atoms to form a mixture of distorted edge and corner-sharing NAg4 trigonal pyramids.
DOI: 10.17188/1743951
title: Materials Data on Fe25Mo4 by Materials Project

description: Mo4Fe25 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. Mo is bonded in a 3-coordinate geometry to sixteen Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.50–3.00 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to four equivalent Mo and twelve equivalent Fe atoms. All Fe–Fe bond lengths are 2.76 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Mo and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.68 Å. In the third Fe site, Fe is bonded to three equivalent Mo and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeFe9Mo3 cuboctahedra. There are one shorter (2.33 Å) and two longer (2.37 Å) Fe–Fe bond lengths.
DOI: 10.17188/1743952
title: Materials Data on Ba5Nb2O11 by Materials Project

description: Ba5Nb2O9(O2) crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.12 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.28 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Nb atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the second O site, O is bonded to four Ba and two equivalent Nb atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the third O site, O is bonded in a 6-coordinate geometry to five Ba and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to five Ba and one Nb atom. In the fifth O site, O is bonded in a 6-coordinate geometry to five Ba and one Nb atom. In the sixth O site, O is bonded in a 1-coordinate geometry to five Ba and one Nb atom.
DOI: 10.17188/1743953
title: Materials Data on Li3Mn4(BO3)4 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: 10.17188/1743954
title: Materials Data on PH9C2S(NO)4 by Materials Project

description: C2PH9S(NO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one C2PH9S(NO)4 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a distorted single-bond geometry to one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1743955
title: Materials Data on Tm2CdPd2 by Materials Project

description: Tm2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.83 Å) and four longer (2.98 Å) Tm–Pd bond lengths. All Tm–Cd bond lengths are 3.38 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Tm, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.80 Å. Both Pd–Cd bond lengths are 3.01 Å. Cd is bonded to eight equivalent Tm and four equivalent Pd atoms to form a mixture of distorted face and corner-sharing CdTm8Pd4 cuboctahedra.
DOI: 10.17188/1743956
title: Materials Data on Sm2ZrFe16 by Materials Project

description: Sm2ZrFe16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.95–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to one Zr and eighteen Fe atoms. The Sm–Zr bond length is 3.22 Å. There are a spread of Sm–Fe bond distances ranging from 3.03–3.45 Å. Zr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.51–2.87 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm, one Zr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm3ZrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.61 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. The Fe–Fe bond length is 2.54 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Zr, and six Fe atoms.
DOI: 10.17188/1743957
title: Materials Data on Pr5Pb4 by Materials Project

description: Pr5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing PrPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Pr–Pb bond distances ranging from 3.23–3.44 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Pr–Pb bond distances ranging from 3.30–4.04 Å. In the third Pr site, Pr is bonded to six Pb atoms to form a mixture of corner and face-sharing PrPb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Pr–Pb bond distances ranging from 3.26–3.43 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Pr and one Pb atom. The Pb–Pb bond length is 3.24 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to eight Pr atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Pr and one Pb atom.
DOI: 10.17188/1743958
title: Materials Data on CaIn2(PO4)3 by Materials Project

description: CaIn2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.31 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.23 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two In and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one In, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ca, two In, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom.
DOI: 10.17188/1743959
title: Materials Data on LiVFeP2(HO5)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: 10.17188/1743960
title: Materials Data on AcInAg2 by Materials Project

description: AcAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Ac–Ag bond lengths are 3.22 Å. All Ac–In bond lengths are 3.72 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent In atoms. All Ag–In bond lengths are 3.22 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Ac and eight equivalent Ag atoms.
DOI: 10.17188/1743961
title: Materials Data on BaAc3 by Materials Project

description: BaAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve Ac atoms to form BaAc12 cuboctahedra that share corners with six equivalent BaAc12 cuboctahedra, corners with twelve AcBa4Ac8 cuboctahedra, edges with eighteen AcBa4Ac8 cuboctahedra, faces with eight equivalent BaAc12 cuboctahedra, and faces with twelve AcBa4Ac8 cuboctahedra. There are six shorter (4.10 Å) and six longer (4.12 Å) Ba–Ac bond lengths. There are two inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Ba and eight Ac atoms to form AcBa4Ac8 cuboctahedra that share corners with four equivalent BaAc12 cuboctahedra, corners with fourteen AcBa4Ac8 cuboctahedra, edges with six equivalent BaAc12 cuboctahedra, edges with twelve AcBa4Ac8 cuboctahedra, faces with four equivalent BaAc12 cuboctahedra, and faces with sixteen AcBa4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.00–4.24 Å. In the second Ac site, Ac is bonded to four equivalent Ba and eight equivalent Ac atoms to form AcBa4Ac8 cuboctahedra that share corners with four equivalent BaAc12 cuboctahedra, corners with fourteen AcBa4Ac8 cuboctahedra, edges with six equivalent BaAc12 cuboctahedra, edges with twelve equivalent AcBa4Ac8 cuboctahedra, faces with four equivalent BaAc12 cuboctahedra, and faces with sixteen AcBa4Ac8 cuboctahedra.