cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713764
title: Materials Data on Nd2Fe14C by Materials Project

description: Nd2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.01–3.22 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Nd–Fe bond distances ranging from 3.02–3.37 Å. The Nd–C bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Nd and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.64 Å. In the second Fe site, Fe is bonded to four Nd and eight Fe atoms to form a mixture of face and corner-sharing FeNd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Nd, four Fe, and two equivalent C atoms. There are two shorter (2.52 Å) and two longer (2.80 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.01 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Nd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Nd, seven Fe, and one C atom. The Fe–Fe bond length is 2.57 Å. The Fe–C bond length is 2.02 Å. In the sixth Fe site, Fe is bonded to three Nd and nine Fe atoms to form distorted FeNd3Fe9 cuboctahedra that share corners with fourteen FeNd2Fe10 cuboctahedra, edges with three FeNd3Fe9 cuboctahedra, and faces with twelve FeNd2Fe10 cuboctahedra. The Fe–Fe bond length is 2.43 Å. C is bonded in a 6-coordinate geometry to one Nd and six Fe atoms.
DOI: 10.17188/1713766
title: Materials Data on Th4Mg by Materials Project

description: MgTh4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded in a tetrahedral geometry to four equivalent Th atoms. All Mg–Th bond lengths are 2.94 Å. Th is bonded in a 1-coordinate geometry to one Mg and nine equivalent Th atoms. There are three shorter (3.30 Å) and six longer (4.09 Å) Th–Th bond lengths.
DOI: 10.17188/1713767
title: Materials Data on Y3(AgSn)4 by Materials Project

description: Y3(AgSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.28 Å) and two longer (3.40 Å) Y–Ag bond lengths. There are two shorter (3.34 Å) and four longer (3.35 Å) Y–Sn bond lengths. In the second Y site, Y is bonded to eight equivalent Ag and six Sn atoms to form face-sharing YAg8Sn6 octahedra. All Y–Ag bond lengths are 3.79 Å. There are four shorter (3.22 Å) and two longer (3.28 Å) Y–Sn bond lengths. Ag is bonded in a 12-coordinate geometry to five Y, three equivalent Ag, and four Sn atoms. There are one shorter (2.92 Å) and two longer (3.42 Å) Ag–Ag bond lengths. There are a spread of Ag–Sn bond distances ranging from 2.74–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Y and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Y, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.89 Å.
DOI: 10.17188/1713768
title: Materials Data on AlAgO2 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: 10.17188/1713770
title: Materials Data on Rb by Materials Project

description: Rb is beta structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted water-like geometry to two equivalent Rb atoms. Both Rb–Rb bond lengths are 5.00 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to six Rb atoms. All Rb–Rb bond lengths are 4.61 Å.
DOI: 10.17188/1713772
title: Materials Data on Ba3VO5 by Materials Project

description: Ba3VO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are two shorter (2.97 Å) and eight longer (3.07 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. V4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one V4+ atom. In the second O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°.
DOI: 10.17188/1713773
title: Materials Data on Nb3Os by Materials Project

description: Nb3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Nb and four equivalent Os atoms to form a mixture of distorted corner, edge, and face-sharing NbNb4Os4 tetrahedra. All Nb–Nb bond lengths are 2.81 Å. All Nb–Os bond lengths are 2.81 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to eight equivalent Nb and six equivalent Os atoms. All Nb–Os bond lengths are 3.24 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms.
DOI: 10.17188/1713774
title: Materials Data on CsLa2Ti2NbO10 by Materials Project

description: CsLa2Ti2NbO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.32 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.05 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.87 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ti–O bond distances ranging from 1.87–2.03 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.04 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1713775
title: Materials Data on LiFeSiO4 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: 10.17188/1713776
title: Materials Data on Cs(ThTe3)2 by Materials Project

description: Cs(ThTe3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded to eight Te+1.50- atoms to form distorted face-sharing CsTe8 hexagonal bipyramids. There are four shorter (3.90 Å) and four longer (3.99 Å) Cs–Te bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.34 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.33 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the second Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.08 Å) and one longer (3.19 Å) Te–Te bond lengths. In the fourth Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.04 Å) and one longer (3.23 Å) Te–Te bond lengths.
DOI: 10.17188/1713777
title: Materials Data on Ho3(Si3Pd10)2 by Materials Project

description: Ho3(Pd10Si3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Ho–Pd bond lengths are 2.83 Å. In the second Ho site, Ho is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Ho–Pd bond lengths are 3.00 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Ho and three equivalent Si atoms to form a mixture of corner and edge-sharing PdHoSi3 tetrahedra. All Pd–Si bond lengths are 2.48 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Ho and two equivalent Si atoms. Both Pd–Si bond lengths are 2.43 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1713778
title: Materials Data on YCdCu3Se4 by Materials Project

description: YCu3CdSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Y3+ is bonded to four equivalent Se2- atoms to form YSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Y–Se bond lengths are 2.63 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent YSe4 tetrahedra. All Cu–Se bond lengths are 2.62 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent YSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.62 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Y3+, three equivalent Cu1+, and one Cd2+ atom.
DOI: 10.17188/1713779
title: Materials Data on NpPH3CO5 by Materials Project

description: NpCPH3O5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NpCPH3O5 sheet oriented in the (1, 0, 0) direction. Np6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Np–O bond distances ranging from 1.78–2.55 Å. C4- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a tetrahedral geometry to one C4- and three O2- atoms. There is one shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Np6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Np6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np6+ and one P5+ atom.
DOI: 10.17188/1713780
title: Materials Data on Li4CrP6(H4O11)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: 10.17188/1713781
title: Materials Data on BaCu9Sn4 by Materials Project

description: BaCu9Sn4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.66 Å) and eight longer (3.67 Å) Ba–Cu bond lengths. All Ba–Sn bond lengths are 3.57 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Ba, six Cu, and four equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing CuBa2Cu6Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.78 Å. There are one shorter (2.64 Å) and three longer (2.71 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ba, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.97 Å. There are two shorter (2.77 Å) and two longer (2.80 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of face and corner-sharing CuCu8Sn4 cuboctahedra. All Cu–Sn bond lengths are 2.76 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Ba and nine Cu atoms.
DOI: 10.17188/1713782
title: Materials Data on Li3V2(O2F)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: 10.17188/1713783
title: Materials Data on Li2Ti3CoO8 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: 10.17188/1713784
title: Materials Data on Rb2LiRuCl6 by Materials Project

description: Rb2LiRuCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with three equivalent LiCl6 octahedra, corners with three equivalent RuCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, faces with three equivalent LiCl6 octahedra, and faces with three equivalent RuCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Rb–Cl bond distances ranging from 3.56–3.80 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent RuCl6 octahedra. All Li–Cl bond lengths are 2.53 Å. Ru3+ is bonded to six equivalent Cl1- atoms to form RuCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent LiCl6 octahedra. All Ru–Cl bond lengths are 2.39 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Li1+, and one Ru3+ atom.
DOI: 10.17188/1713785
title: Materials Data on Ti2Fe4O9 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: 10.17188/1713786
title: Materials Data on Y2TeS2 by Materials Project

description: Y2TeS2 is Corundum-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to two equivalent Te2- and four equivalent S2- atoms to form a mixture of corner and edge-sharing YTe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. Both Y–Te bond lengths are 3.08 Å. There are two shorter (2.73 Å) and two longer (2.75 Å) Y–S bond lengths. Te2- is bonded in a square co-planar geometry to four equivalent Y3+ atoms. S2- is bonded to four equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SY4 trigonal pyramids.
DOI: 10.17188/1713787
title: Materials Data on H6C3S3NCl3O5 by Materials Project

description: C3NH6S3O5Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3NH6S3O5Cl3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted tetrahedral geometry to one S2- and three Cl1- atoms. The C–S bond length is 2.01 Å. There are a spread of C–Cl bond distances ranging from 1.74–1.79 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. N1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of N–S bond distances ranging from 1.74–1.77 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one C4+, one N1+, and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded to one C4+, one N1+, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.44 Å. In the third S2- site, S2- is bonded to one C4+, one N1+, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1713788
title: Materials Data on Li2MgZn by Materials Project

description: Li2MgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2MgZn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Mg and one Zn atom. The Li–Mg bond length is 3.03 Å. The Li–Zn bond length is 2.77 Å. Mg is bonded in a linear geometry to two equivalent Li atoms. Zn is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1713789
title: Materials Data on Ho2VPO8 by Materials Project

description: Ho2VPO8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.39 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.44 Å) Ho–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.73 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one V5+ atom.
DOI: 10.17188/1713790
title: Materials Data on CsAc3 by Materials Project

description: CsAc3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Ac atoms to form CsAc12 cuboctahedra that share corners with twelve equivalent CsAc12 cuboctahedra, edges with twenty-four equivalent AcCs4Ac8 cuboctahedra, faces with six equivalent CsAc12 cuboctahedra, and faces with twelve equivalent AcCs4Ac8 cuboctahedra. All Cs–Ac bond lengths are 4.10 Å. Ac is bonded to four equivalent Cs and eight equivalent Ac atoms to form AcCs4Ac8 cuboctahedra that share corners with twelve equivalent AcCs4Ac8 cuboctahedra, edges with eight equivalent CsAc12 cuboctahedra, edges with sixteen equivalent AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with fourteen equivalent AcCs4Ac8 cuboctahedra. All Ac–Ac bond lengths are 4.10 Å.
DOI: 10.17188/1713791
title: Materials Data on NaTl3 by Materials Project

description: NaTl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Tl atoms to form a mixture of face and corner-sharing NaTl12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.66 Å) Na–Tl bond lengths. Tl is bonded in a 2-coordinate geometry to four equivalent Na and four equivalent Tl atoms. All Tl–Tl bond lengths are 3.34 Å.