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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsBi(MoO4)2 by Materials Project

CsBi(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.19 Å) and four longer (3.38 Å) Cs–O bond lengths. 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. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.58 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo6+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBi by Materials Project

CsBi is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.90–4.32 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.59 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.41 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.88–4.33 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Cs and two equivalent Bi atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to six Cs and two equivalent Bi atoms. There are one shorter (3.07 Å) and one longer (3.09 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The kagomé metals RbTi 3 Bi 5 and CsTi 3 Bi 5

Abstract The kagomé metals RbTi 3 Bi 5 and CsTi 3 Bi 5 were synthesized both as polycrystalline powders by heating the elements in an argon atmosphere and as single crystals grown using a self-flux method. The compounds crystallize in the hexagonal crystal system isotypically to KV 3 Sb 5 ( P 6/ mmm , Z = 1, CsTi 3 Bi 5 : a = 5.7873(1), c = 9.2062(1) Å; RbTi 3 Bi 5 : a = 5.773(1), c = 9.065(1) Å). The titanium atoms form a kagomé net with bismuth atoms in the hexagons as well as above and below the triangles. The alkali metal atoms are coordinated by 12 bismuth atoms and form AlB 2 -like slabs between the kagomé layers. Magnetic susceptibility measurements with CsTi 3 Bi 5 and RbTi 3 Bi 5 single crystals reveal Pauli-paramagnetism and traces of superconductivity caused by CsBi 2 /RbBi 2 impurities. Magnetotransport measurements reveal conventional Fermi liquid behavior and quantum oscillations indicative of a single dominant orbit at low temperature. DFT calculations show the characteristic metallic kagomé band structure similar to that of CsV 3 Sb 5 with reduced band filling. A symmetry analysis of the band structure does not reveal an obvious and unique signature of a nontrivial topology.

Chemistry↗