cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679798
title: Materials Data on AmPt2 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: 10.17188/1679799
title: Materials Data on LiVOF3 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: 10.17188/1679801
title: Materials Data on Y3Mg by Materials Project

description: MgY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Y atoms to form MgY12 cuboctahedra that share corners with twelve equivalent MgY12 cuboctahedra, edges with twenty-four equivalent YY8Mg4 cuboctahedra, faces with six equivalent MgY12 cuboctahedra, and faces with twelve equivalent YY8Mg4 cuboctahedra. All Mg–Y bond lengths are 3.50 Å. Y is bonded to four equivalent Mg and eight equivalent Y atoms to form YY8Mg4 cuboctahedra that share corners with twelve equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY12 cuboctahedra, edges with sixteen equivalent YY8Mg4 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with fourteen equivalent YY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.50 Å.
DOI: 10.17188/1679802
title: Materials Data on Er2(Al3Rh)3 by Materials Project

description: Er2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Er–Rh bond distances ranging from 3.42–3.46 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Er and eight Al atoms. There are four shorter (2.55 Å) and four longer (2.62 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.55–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Er and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Rh atoms.
DOI: 10.17188/1679804
title: Materials Data on LiNi5O5F 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: 10.17188/1679805
title: Materials Data on H3C8N2Cl3O2 by Materials Project

description: (C)2CNC2NH3O2(CCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six chloromethane molecules, two hydrogen cyanide molecules, four methane molecules, and two nh2cho meoh molecules.
DOI: 10.17188/1679807
title: Materials Data on SmBiW2O9 by Materials Project

description: SmBiW2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with two equivalent WO6 octahedra, corners with five equivalent WO5 trigonal bipyramids, and edges with two equivalent SmO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Sm–O bond distances ranging from 2.33–2.44 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with five equivalent SmO7 hexagonal pyramids and corners with two equivalent WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–2.07 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent SmO7 hexagonal pyramids and corners with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of W–O bond distances ranging from 1.82–2.12 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded to one W6+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi3W tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one W6+ atom.
DOI: 10.17188/1679808
title: Materials Data on CaH8C2N4O5 by Materials Project

description: CaC2N4H8O5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaC2N4H8O5 ribbon oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to two N2- and six O2- atoms. There are one shorter (2.59 Å) and one longer (2.66 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.40–2.57 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. Both C–O bond lengths are 1.28 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the second N2- site, N2- is bonded in a water-like geometry to one Ca2+, one N2-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one Ca2+, one N2-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1679810
title: Materials Data on TmAlFe by Materials Project

description: TmFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Fe, and five Al atoms. There are a spread of Tm–Tm bond distances ranging from 3.15–3.25 Å. There are a spread of Tm–Fe bond distances ranging from 3.07–3.14 Å. There are a spread of Tm–Al bond distances ranging from 3.09–3.11 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Tm, five Fe, and seven Al atoms. There are a spread of Tm–Fe bond distances ranging from 3.00–3.22 Å. There are a spread of Tm–Al bond distances ranging from 3.02–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tm, two equivalent Fe, and four Al atoms to form FeTm6Al4Fe2 cuboctahedra that share corners with four equivalent FeTm6Al2Fe4 cuboctahedra, corners with eight AlTm6Fe6 cuboctahedra, edges with six equivalent FeTm6Al4Fe2 cuboctahedra, faces with eight FeTm6Al4Fe2 cuboctahedra, and faces with twelve AlTm6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are a spread of Fe–Al bond distances ranging from 2.58–2.70 Å. In the second Fe site, Fe is bonded to six Tm, four Fe, and two equivalent Al atoms to form FeTm6Al2Fe4 cuboctahedra that share corners with eight FeTm6Al4Fe2 cuboctahedra, corners with ten AlTm6Al4Fe2 cuboctahedra, edges with two equivalent FeTm6Al2Fe4 cuboctahedra, edges with four equivalent AlTm6Al4Fe2 cuboctahedra, faces with eight AlTm6Fe6 cuboctahedra, and faces with ten FeTm6Al4Fe2 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are one shorter (2.62 Å) and one longer (2.72 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Tm and six Fe atoms to form AlTm6Fe6 cuboctahedra that share corners with four equivalent FeTm6Al4Fe2 cuboctahedra, corners with fourteen AlTm6Fe6 cuboctahedra, edges with six AlTm6Fe6 cuboctahedra, faces with four equivalent AlTm6Al4Fe2 cuboctahedra, and faces with fourteen FeTm6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Tm, two equivalent Fe, and four Al atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with eight AlTm6Fe6 cuboctahedra, corners with ten FeTm6Al4Fe2 cuboctahedra, edges with two equivalent AlTm6Al4Fe2 cuboctahedra, edges with four equivalent FeTm6Al2Fe4 cuboctahedra, faces with eight FeTm6Al4Fe2 cuboctahedra, and faces with ten AlTm6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.61–2.71 Å. In the third Al site, Al is bonded to six Tm, two equivalent Fe, and four equivalent Al atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with six AlTm6Fe6 cuboctahedra, corners with twelve FeTm6Al4Fe2 cuboctahedra, edges with six AlTm6Fe6 cuboctahedra, faces with eight equivalent AlTm6Al4Fe2 cuboctahedra, and faces with ten FeTm6Al4Fe2 cuboctahedra.
DOI: 10.17188/1679811
title: Materials Data on AlAg(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: 10.17188/1679812
title: Materials Data on ScBe2Pt by Materials Project

description: Be2ScPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2ScPt ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Sc and one Pt atom. The Be–Sc bond length is 2.60 Å. The Be–Pt bond length is 2.07 Å. Sc is bonded in a linear geometry to two equivalent Be atoms. Pt is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1679813
title: Materials Data on V2F9 by Materials Project

description: V2F9 crystallizes in the trigonal P3c1 space group. The structure is zero-dimensional and consists of two V2F9 clusters. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There is three shorter (1.76 Å) and three longer (2.11 Å) V–F bond length. In the second V+4.50+ site, V+4.50+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.74 Å) and three longer (1.93 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the second F1- site, F1- is bonded in an L-shaped geometry to two V+4.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom.
DOI: 10.17188/1679814
title: Materials Data on C4SeBr4 by Materials Project

description: (BrC)2C2SeBr2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bromo(bromomethylselanyl)methane molecules and eight bromomethane molecules.
DOI: 10.17188/1679815
title: Materials Data on Al2O3 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: 10.17188/1679816
title: Materials Data on KEr(MoO4)2 by Materials Project

description: KEr(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.89 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.53 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Mo6+ atom.
DOI: 10.17188/1679817
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.75 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.75 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.74 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.74 Å) Ce–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1679818
title: Materials Data on La6Co13Bi by Materials Project

description: La6Co13Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to twelve Co and one Bi atom. There are a spread of La–Co bond distances ranging from 2.93–3.27 Å. The La–Bi bond length is 3.51 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Bi atoms. There are a spread of La–Co bond distances ranging from 2.87–3.34 Å. Both La–Bi bond lengths are 3.47 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three La and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.59 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to five La and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.62 Å. In the third Co site, Co is bonded to twelve Co atoms to form a mixture of corner and face-sharing CoCo12 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the fourth Co site, Co is bonded to two equivalent La and ten Co atoms to form a mixture of distorted corner and face-sharing CoLa2Co10 cuboctahedra. There are one shorter (2.54 Å) and two longer (2.56 Å) Co–Co bond lengths. Bi is bonded in a distorted q6 geometry to ten La atoms.
DOI: 10.17188/1679819
title: Materials Data on Yb2Co17 by Materials Project

description: Yb2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.92–3.25 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Yb–Co bond distances ranging from 2.88–3.12 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Yb and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.33–2.66 Å. In the second Co site, Co is bonded to two equivalent Yb and ten Co atoms to form CoYb2Co10 cuboctahedra that share corners with fourteen CoYb2Co10 cuboctahedra, edges with six equivalent CoYb3Co9 cuboctahedra, and faces with ten CoYb2Co10 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two Yb and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.33–2.52 Å. In the fourth Co site, Co is bonded to three Yb and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYb3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å.
DOI: 10.17188/1679820
title: Materials Data on K2RbAsBr6 by Materials Project

description: (K)2RbAsBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbAsBr6 framework. In the RbAsBr6 framework, Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent AsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.23 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.66 Å. Br1- is bonded in a linear geometry to one Rb1+ and one As3+ atom.
DOI: 10.17188/1679822
title: Materials Data on S by Materials Project

description: S is gamma nitrogen structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two S ribbons oriented in the (1, 0, 0) direction. S is bonded in a bent 150 degrees geometry to two equivalent S atoms. Both S–S bond lengths are 2.12 Å.
DOI: 10.17188/1679823
title: Materials Data on V5BiO10 by Materials Project

description: V5BiO10 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–O bond distances ranging from 1.82–2.07 Å. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.94–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.47 Å. In the second Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.40+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.40+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms.
DOI: 10.17188/1679825
title: Materials Data on NaHo3 by Materials Project

description: NaHo3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ho atoms to form NaHo12 cuboctahedra that share corners with four equivalent NaHo12 cuboctahedra, edges with eight equivalent NaHo12 cuboctahedra, edges with sixteen equivalent HoNa4Ho8 cuboctahedra, faces with four equivalent NaHo12 cuboctahedra, and faces with eight equivalent HoNa4Ho8 cuboctahedra. There are four shorter (3.43 Å) and eight longer (3.60 Å) Na–Ho bond lengths. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Na and eight Ho atoms to form HoNa4Ho8 cuboctahedra that share corners with twelve equivalent HoNa4Ho8 cuboctahedra, edges with eight equivalent NaHo12 cuboctahedra, edges with eight equivalent HoNa4Ho8 cuboctahedra, faces with four equivalent NaHo12 cuboctahedra, and faces with ten equivalent HoNa4Ho8 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.60 Å) Ho–Ho bond lengths. In the second Ho site, Ho is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent Ho atoms.