cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726548
title: Materials Data on KLu(NbCl3)6 by Materials Project

description: KLuNb6Cl18 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent LuCl6 octahedra, corners with six NbCl5 square pyramids, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.50–3.58 Å. Lu3+ is bonded to six Cl1- atoms to form LuCl6 octahedra that share corners with three equivalent KCl12 cuboctahedra and corners with six NbCl5 square pyramids. There are three shorter (2.59 Å) and three longer (2.65 Å) Lu–Cl bond lengths. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one LuCl6 octahedra, corners with four NbCl5 square pyramids, and an edgeedge with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.71 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one LuCl6 octahedra, corners with four NbCl5 square pyramids, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one Nb+2.33+ atom.
DOI: 10.17188/1726549
title: Materials Data on AlInCuO4 by Materials Project

description: InAlCuO4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Cu–O bond distances ranging from 1.97–2.22 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, corners with three equivalent AlO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.19 Å) and three longer (2.25 Å) In–O bond lengths. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent AlO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Al–O bond distances ranging from 1.84–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In3+ and one Al3+ atom. In the second O2- site, O2- is bonded to one Cu2+ and three equivalent In3+ atoms to form OIn3Cu tetrahedra that share corners with nine OAlCu3 tetrahedra and a cornercorner with one OAl3Cu trigonal pyramid. In the third O2- site, O2- is bonded to three equivalent Cu2+ and one Al3+ atom to form OAlCu3 tetrahedra that share corners with nine OAlCu3 tetrahedra and edges with three equivalent OAl3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to one Cu2+ and three equivalent Al3+ atoms to form OAl3Cu trigonal pyramids that share a cornercorner with one OIn3Cu tetrahedra, corners with six equivalent OAl3Cu trigonal pyramids, and edges with three equivalent OAlCu3 tetrahedra.
DOI: 10.17188/1726550
title: Materials Data on Nd4Zn3Au5 by Materials Project

description: Nd4Au5Zn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to seven Au and five Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.11–3.32 Å. There are a spread of Nd–Zn bond distances ranging from 3.23–3.32 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to seven Au and five Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.10–3.44 Å. There are a spread of Nd–Zn bond distances ranging from 3.20–3.39 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to eight Au and four Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.23–3.48 Å. There are a spread of Nd–Zn bond distances ranging from 3.22–3.25 Å. In the fourth Nd site, Nd is bonded in a 12-coordinate geometry to eight Au and four Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.15–3.53 Å. There are a spread of Nd–Zn bond distances ranging from 3.27–3.35 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to six Nd, one Au, and three Zn atoms. The Au–Au bond length is 3.15 Å. There are two shorter (2.71 Å) and one longer (2.73 Å) Au–Zn bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to six Nd, one Au, and three Zn atoms. The Au–Au bond length is 2.80 Å. There are two shorter (2.62 Å) and one longer (2.95 Å) Au–Zn bond lengths. In the third Au site, Au is bonded in a 1-coordinate geometry to six Nd, two equivalent Au, and two Zn atoms. Both Au–Au bond lengths are 2.81 Å. There are one shorter (2.65 Å) and one longer (3.03 Å) Au–Zn bond lengths. In the fourth Au site, Au is bonded in a 10-coordinate geometry to six Nd and four Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.70–2.97 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Nd and four Au atoms. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to six Nd and four Au atoms. In the second Zn site, Zn is bonded in a 4-coordinate geometry to six Nd and four Au atoms. In the third Zn site, Zn is bonded in a 4-coordinate geometry to six Nd and four Au atoms.
DOI: 10.17188/1726551
title: Materials Data on BaAgSb by Materials Project

description: BaAgSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Sb3- atoms to form a mixture of face, edge, and corner-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ba–Sb bond lengths are 3.68 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ag–Sb bond lengths are 2.84 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Ba2+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1726552
title: Materials Data on NaGa3 by Materials Project

description: NaGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ga atoms to form a mixture of face and corner-sharing NaGa12 cuboctahedra. All Na–Ga bond lengths are 3.02 Å. Ga is bonded in a distorted square co-planar geometry to four equivalent Na atoms.
DOI: 10.17188/1726553
title: Materials Data on CN4Cl by Materials Project

description: N2CN2Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyanamide hydrochloride molecules and four nitrogen molecules.
DOI: 10.17188/1726554
title: Materials Data on HfO2 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: 10.17188/1726555
title: Materials Data on Al15Ni3Ge4 by Materials Project

description: Al15Ge4Ni3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight Al atoms. All Ni–Al bond lengths are 2.43 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four Ge atoms. There are two shorter (2.66 Å) and two longer (2.73 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Ni and one Ge atom. The Al–Ge bond length is 2.54 Å. In the third Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Ni and one Ge atom. The Al–Ge bond length is 2.63 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Al atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Al atoms.
DOI: 10.17188/1726556
title: Materials Data on LaAs3 by Materials Project

description: LaAs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent As1- atoms to form a mixture of distorted corner and face-sharing LaAs12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.26 Å) La–As bond lengths. As1- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent As1- atoms. Both As–As bond lengths are 2.56 Å.
DOI: 10.17188/1726557
title: Materials Data on B20H30C3N2 by Materials Project

description: B11H9(BH)8BNH3C3H7NH3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four azaniumylboron molecules, thirty-two boranediylradical molecules, four trimethylazanium molecules, and four B11H9 clusters. In each B11H9 cluster, there are eleven inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to two B+0.60- and one H1+ atom. There is one shorter (1.69 Å) and one longer (1.82 Å) B–B bond length. The B–H bond length is 1.20 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–B bond length is 1.81 Å. The B–H bond length is 1.20 Å. In the third B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to seven B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.69–1.92 Å. In the fourth B+0.60- site, B+0.60- is bonded in a distorted hexagonal planar geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.68–1.75 Å. In the fifth B+0.60- site, B+0.60- is bonded in a single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.19 Å. In the sixth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to two B+0.60- and one H1+ atom. The B–H bond length is 1.20 Å. In the seventh B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.20 Å. In the eighth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.19 Å. In the ninth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.20 Å. In the tenth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.20 Å. In the eleventh B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.20 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom.
DOI: 10.17188/1726558
title: Materials Data on K2LiTaCl6 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: 10.17188/1726559
title: Materials Data on Li4Y3VO8 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: 10.17188/1726561
title: Materials Data on Na20Zr11Si10(PO9)8 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: 10.17188/1726562
title: Materials Data on Mg16NpAl12 by Materials Project

description: Mg16NpAl12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Np, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.04 Å. The Mg–Np bond length is 3.24 Å. All Mg–Al bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.07 Å) and four longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.87–3.19 Å. Np is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Np–Al bond lengths are 3.16 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Np, and three equivalent Al atoms. There are one shorter (2.66 Å) and two longer (2.73 Å) Al–Al bond lengths.
DOI: 10.17188/1726563
title: Materials Data on Eu3(MgGe)5 by Materials Project

description: Eu3(MgGe)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form MgGe4 tetrahedra that share corners with five MgGe4 tetrahedra and edges with four MgEuGe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.77 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to one Eu and four Ge atoms to form distorted MgEuGe4 tetrahedra that share corners with seven MgGe4 tetrahedra, edges with four MgEu2Ge4 tetrahedra, and faces with two equivalent MgEu2Ge4 tetrahedra. The Mg–Eu bond length is 3.33 Å. There are a spread of Mg–Ge bond distances ranging from 2.71–2.83 Å. In the third Mg site, Mg is bonded to one Eu and four Ge atoms to form MgEuGe4 tetrahedra that share corners with nine MgEuGe4 tetrahedra, edges with two equivalent MgEuGe4 tetrahedra, and faces with two equivalent MgEu2Ge4 tetrahedra. The Mg–Eu bond length is 3.34 Å. There are one shorter (2.69 Å) and three longer (2.78 Å) Mg–Ge bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Eu and four Ge atoms to form distorted MgEu2Ge4 tetrahedra that share corners with eight MgGe4 tetrahedra, edges with five MgEuGe4 tetrahedra, and faces with three MgEuGe4 tetrahedra. Both Mg–Eu bond lengths are 3.38 Å. There are a spread of Mg–Ge bond distances ranging from 2.77–2.81 Å. In the fifth Mg site, Mg is bonded to two equivalent Eu and four Ge atoms to form distorted MgEu2Ge4 tetrahedra that share corners with nine MgGe4 tetrahedra, edges with three MgEu2Ge4 tetrahedra, and faces with three MgEuGe4 tetrahedra. Both Mg–Eu bond lengths are 3.32 Å. There are a spread of Mg–Ge bond distances ranging from 2.74–2.82 Å. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.26–3.46 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.28–3.42 Å. In the third Eu site, Eu is bonded in a 6-coordinate geometry to six Mg and six Ge atoms. There are a spread of Eu–Ge bond distances ranging from 3.15–3.24 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to six Mg and one Eu atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Mg, six Eu, and two Ge atoms. The Ge–Ge bond length is 2.60 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Mg and four Eu atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Ge atom.
DOI: 10.17188/1726564
title: Materials Data on Ta2O5 by Materials Project

description: Ta2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ta5+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.87–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1726565
title: Materials Data on K16Tl22Pd by Materials Project

description: K16PdTl22 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to seven Tl atoms. There are a spread of K–Tl bond distances ranging from 3.65–4.09 Å. In the second K site, K is bonded in a 5-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.57–4.17 Å. In the third K site, K is bonded in a distorted trigonal non-coplanar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.82–4.20 Å. In the fourth K site, K is bonded in a distorted hexagonal planar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.84–4.27 Å. Pd is bonded in a distorted trigonal bipyramidal geometry to eleven Tl atoms. There are a spread of Pd–Tl bond distances ranging from 2.76–3.34 Å. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted single-bond geometry to three equivalent K, one Pd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.15 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six K and six Tl atoms. There are three shorter (3.23 Å) and three longer (3.52 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 1-coordinate geometry to four K, one Pd, and four equivalent Tl atoms. There are two shorter (3.23 Å) and two longer (3.32 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to four K and six Tl atoms. There are two shorter (3.14 Å) and two longer (3.26 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. The Tl–Tl bond length is 3.30 Å. In the sixth Tl site, Tl is bonded in a 1-coordinate geometry to six K, one Pd, and four Tl atoms. The Tl–Tl bond length is 3.29 Å.
DOI: 10.17188/1726566
title: Materials Data on Eu2MgSe4 by Materials Project

description: MgEu2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. All Mg–Se bond lengths are 2.71 Å. Eu3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Eu–Se bond distances ranging from 2.95–3.23 Å. Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four equivalent Eu3+ atoms.
DOI: 10.17188/1726567
title: Materials Data on CrCl3 by Materials Project

description: CrCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CrCl3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.16 Å) and two longer (2.46 Å) Cr–Cl bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–Cl bond distances ranging from 2.21–2.41 Å. In the third Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.38 Å) and two longer (2.51 Å) Cr–Cl bond lengths. In the fourth Cr3+ site, Cr3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Cr–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two Cr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Cr3+ atoms.
DOI: 10.17188/1726568
title: Materials Data on Tl3Bi by Materials Project

description: Tl3Bi is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl is bonded to eight equivalent Tl and four equivalent Bi atoms to form distorted TlTl8Bi4 cuboctahedra that share corners with twelve equivalent TlTl8Bi4 cuboctahedra, edges with eight equivalent BiTl12 cuboctahedra, edges with sixteen equivalent TlTl8Bi4 cuboctahedra, faces with four equivalent BiTl12 cuboctahedra, and faces with fourteen equivalent TlTl8Bi4 cuboctahedra. All Tl–Tl bond lengths are 3.56 Å. All Tl–Bi bond lengths are 3.56 Å. Bi is bonded to twelve equivalent Tl atoms to form BiTl12 cuboctahedra that share corners with twelve equivalent BiTl12 cuboctahedra, edges with twenty-four equivalent TlTl8Bi4 cuboctahedra, faces with six equivalent BiTl12 cuboctahedra, and faces with twelve equivalent TlTl8Bi4 cuboctahedra.