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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sn(CO)4 by Materials Project

Sn(CO)4 crystallizes in the orthorhombic Iba2 space group. The structure is one-dimensional and consists of eight Sn(CO)4 ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.17–2.53 Å. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.34 Å) C–O bond length. In the second C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.34 Å) C–O bond length. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.84 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and two C+1.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and two C+1.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unconventional Anomalous Hall Effect in Hexagonal Polar Magnet Y 3 Co 8 Sn 4

A rare realization of unconventional anomalous Hall effect (UAHE) both below and above the magnetic transition temperature (T C ) in a hexagonal noncentrosymmetric magnet Y 3 Co 8 Sn 4 , using a combined experimental and ab initio calculations. Occurrence of such UAHE is mainly attributed to the reciprocal ($\mathscr{KS}$) topology (i.e., the presence of topological Weyl points at/near the Fermi level), along with some contribution from the topological magnetic texture (at low temperatures), as inferred from the measured field-dependent ac susceptibility. The effect of UAHE on the measured transport behavior however evolves differently with temperature above and below T C = 53 K, suggesting different physical mechanism responsible in the two phases. A unique planar ferrimagnetic ordering is found to be the most stable state with ab-plane as the easy plane below T C . The simulated net magnetization and the moment per Co atom agrees fairly well with the experimentally measured values. A reasonably large anomalous Hall conductivity (AHC) is also observed in both the phases (above and below T C ) of the present compound, which is again not so ubiquitous. In conclusion, the results underscore the family of R 3 Co 8 Sn 4 (R = rare earth) polar magnets as a compelling backdrop for exploring the synergy of magnetism and topological non-trivial electronic states, pivotal for spintronic applications.

Density functional theory calculations↗
DOE OSTI2024

La 4 Co 4 X ( X = Pb , Bi , Sb ) : A demonstration of antagonistic pairs as a route to quasi-low-dimensional ternary compounds

We outline how pairs of strongly immiscible elements, referred to here as antagonistic pairs, can be used to synthesize ternary compounds with low or quasi-reduced-dimensional motifs intrinsically built into their crystal structures. By identifying third elements that are mutually compatible with a given antagonistic pair, ternary compounds can be formed in which the third element segregates the immiscible atoms into spatially separated substructures. Quasi-low-dimensional structural units, such as sheets, chains, or clusters are a natural consequence of the immiscible atoms seeking to avoid close contact in the solid state. Further, as proof of principle, we present the discovery, crystal growth, and basic physical properties of La 4 ⁢Co 4 ⁢$\mathrm{X}$ (X = Pb, Bi, Sb), a family of intermetallic compounds based on the antagonistic pairs Co-Pb and Co-Bi. La 4 ⁢Co 4 ⁢$\mathrm{X}$ adopts an orthorhombic crystal structure (space group Pbam) containing quasi-two-dimensional Co slabs and La-X polyhedra that stack in an alternating manner along the α axis. Consistent with our proposal, the La atoms separate the Co and X substructures, ensuring there are no direct contacts between the members of the immiscible (antagonistic) pair. Within the Co slabs, the atoms occupy the vertices of corner sharing tetrahedra and triangles, and this bonding motif produces narrow electronic bands near the Fermi level that favor magnetism. The Co is moment bearing in each La 4 ⁢Co 4 $\mathrm{X}$ compound studied, and we show that whereas La 4 ⁢Co 4 ⁢Pb behaves as a three-dimensional antiferromagnet with T N =220K, La 4 ⁢Co 4 ⁢Bi and La 4⁢ Co 4 ⁢Sb have behavior consistent with low-dimensional magnetic coupling and ordering, with T N =153K and 143 K, respectively. In addition to the Pb-, Bi-, and Sb-based La 4 ⁢Co 4 ⁢$\mathrm{X}$ compounds, we also were likely able to produce an analogous La 4 ⁢Co 4 ⁢Sn in polycrystalline form, although we were unable to isolate single crystals. We anticipate that identifying and using mutually compatible third elements together with an antagonistic pair represents a generalizable design principle for discovering new materials and new structure types containing low-dimensional substructures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(SnTe)3 by Materials Project

Co2(SnTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to three Sn and three Te atoms to form corner-sharing CoSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are two shorter (2.54 Å) and one longer (2.56 Å) Co–Sn bond lengths. There are a spread of Co–Te bond distances ranging from 2.55–2.57 Å. In the second Co site, Co is bonded to three equivalent Sn and three equivalent Te atoms to form corner-sharing CoSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. All Co–Sn bond lengths are 2.56 Å. All Co–Te bond lengths are 2.54 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two Co and two equivalent Te atoms. There are one shorter (2.96 Å) and one longer (3.14 Å) Sn–Te bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. There are one shorter (2.97 Å) and one longer (3.13 Å) Sn–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sn atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two Co and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Co2Sn by Materials Project

Sm6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.96 Å) and one longer (3.42 Å) Sm–Co bond lengths. There are one shorter (3.36 Å) and one longer (3.69 Å) Sm–Sn bond lengths. In the second Sm site, Sm is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.89 Å) and one longer (3.27 Å) Sm–Co bond lengths. There are one shorter (3.12 Å) and one longer (3.45 Å) Sm–Sn bond lengths. In the third Sm site, Sm is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.82 Å) and two longer (2.90 Å) Sm–Co bond lengths. The Sm–Sn bond length is 3.53 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. The Co–Co bond length is 2.21 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Sm atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electronic correlations and flattened band in magnetic Weyl semimetal candidate Co 3 Sn 2 S 2

The interplay between electronic correlations and topological protection may offer a rich avenue for discovering emergent quantum phenomena in condensed matter. However, electronic correlations have so far been little investigated in Weyl semimetals (WSMs) by experiments. Here, we report a combined optical spectroscopy and theoretical calculation study on the strength and effect of electronic correlations in a magnet Co 3 Sn 2 S 2 . The electronic kinetic energy estimated from our optical data is about half of that obtained from single-particle ab initio calculations in the ferromagnetic ground state, which indicates intermediate-strength electronic correlations in this system. Furthermore, comparing the energy and side-slope ratios between the interband-transition peaks at high energies in the experimental and single-particle-calculation-derived optical conductivity spectra with the bandwidth-renormalization factors obtained by many-body calculations enables us to estimate the Coulomb-interaction strength (U ~ 4 eV) in Co 3 Sn 2 S 2 . Besides, a sharp experimental optical conductivity peak at low energy, which is absent in the single-particle-calculation-derived spectrum but is consistent with the optical conductivity peaks obtained by many-body calculations with U ~ 4 eV, indicates that an electronic band connecting the two Weyl cones is flattened by electronic correlations and emerges near the Fermi energy in Co 3 Sn 2 S 2 . Our work paves the way for exploring flat-band-generated quantum phenomena in WSMs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Fe6Sn2(CO)23 by Materials Project

(Fe(CO)4)4(Fe(CO)3)2(Sn)2CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules, two formaldehyde molecules, four Fe(CO)3 clusters, and eight Fe(CO)4 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is two shorter (1.79 Å) and one longer (1.80 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In two of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In two of the Fe(CO)4 clusters, Fe3+ is bonded in a see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr18Co5Sn4 by Materials Project

Zr18Co5Sn4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.09 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.06 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.57 Å. There are one shorter (3.11 Å) and one longer (3.12 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.12 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.05 Å. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.60 Å. There are one shorter (3.11 Å) and one longer (3.19 Å) Zr–Sn bond lengths. In the fifth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.56 Å) and one longer (3.12 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.00 Å. In the sixth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.57 Å) and one longer (3.10 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.05 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.57 Å. There are one shorter (3.04 Å) and one longer (3.13 Å) Zr–Sn bond lengths. In the eighth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.57 Å) and one longer (3.07 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.12 Å. In the ninth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.13 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.07 Å. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.99 Å) and two longer (3.04 Å) Zr–Sn bond lengths. In the eleventh Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.71 Å. Both Zr–Sn bond lengths are 3.19 Å. In the twelfth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.68 Å. Both Zr–Sn bond lengths are 3.12 Å. In the thirteenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.99 Å) and two longer (3.02 Å) Zr–Sn bond lengths. In the fourteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.67 Å. Both Zr–Sn bond lengths are 3.16 Å. In the fifteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.69 Å. Both Zr–Sn bond lengths are 3.21 Å. In the sixteenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.98 Å) and two longer (3.02 Å) Zr–Sn bond lengths. In the seventeenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.68 Å. Both Zr–Sn bond lengths are 3.18 Å. In the eighteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.69 Å. Both Zr–Sn bond lengths are 3.20 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the third Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the fourth Co site, Co is bonded in a 6-coordinate geometry to nine Zr atoms. In the fifth Co site, Co is bonded in a 6-coordinate geometry to nine Zr atoms. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Co2Sn by Materials Project

Nd6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.82 Å) and one longer (3.43 Å) Nd–Co bond lengths. There are one shorter (3.17 Å) and one longer (3.48 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.98 Å) and one longer (3.23 Å) Nd–Co bond lengths. There are one shorter (3.33 Å) and one longer (3.79 Å) Nd–Sn bond lengths. In the third Nd site, Nd is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.85 Å) and two longer (2.97 Å) Nd–Co bond lengths. The Nd–Sn bond length is 3.52 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Nd atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Nd and one Co atom. The Co–Co bond length is 2.26 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Nd atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Co2Sn by Materials Project

Ho6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.71 Å) and one longer (3.15 Å) Ho–Co bond lengths. There are one shorter (3.07 Å) and one longer (3.31 Å) Ho–Sn bond lengths. In the second Ho site, Ho is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.90 Å) and one longer (3.13 Å) Ho–Co bond lengths. There are one shorter (3.20 Å) and one longer (3.62 Å) Ho–Sn bond lengths. In the third Ho site, Ho is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.72 Å) and two longer (2.85 Å) Ho–Co bond lengths. The Ho–Sn bond length is 3.39 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Ho and one Co atom. The Co–Co bond length is 2.72 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Ho and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Ho atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Co2Sn by Materials Project

Dy6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.71 Å) and one longer (3.20 Å) Dy–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.34 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.91 Å) and one longer (3.12 Å) Dy–Co bond lengths. There are one shorter (3.22 Å) and one longer (3.65 Å) Dy–Sn bond lengths. In the third Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.74 Å) and two longer (2.88 Å) Dy–Co bond lengths. The Dy–Sn bond length is 3.40 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Dy atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Dy atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Co2Sn by Materials Project

Tb6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.72 Å) and one longer (3.23 Å) Tb–Co bond lengths. There are one shorter (3.10 Å) and one longer (3.36 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.92 Å) and one longer (3.13 Å) Tb–Co bond lengths. There are one shorter (3.24 Å) and one longer (3.66 Å) Tb–Sn bond lengths. In the third Tb site, Tb is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.76 Å) and two longer (2.89 Å) Tb–Co bond lengths. The Tb–Sn bond length is 3.42 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Tb atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Tb atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Co2Sn by Materials Project

Y6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.75 Å) and one longer (3.21 Å) Y–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.35 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.95 Å) and one longer (3.20 Å) Y–Co bond lengths. There are one shorter (3.26 Å) and one longer (3.68 Å) Y–Sn bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.77 Å) and two longer (2.89 Å) Y–Co bond lengths. The Y–Sn bond length is 3.44 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.69 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Y atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Advancing the Performance of Lithium-Rich Oxides in Concert with Inherent Complexities: Domain-Selective Substitutions

Historically, modifications to Li- and Mn-rich (LMR) cathodes have been studied in relation to their efficacy in solving challenges such as oxygen loss and voltage fade, which are inherent to the activation process of these electrodes. However, even in the presence of these phenomena, well-optimized LMR cathodes show considerable promise as earth-abundant options, particularly if other barriers to implementation can be overcome or mitigated. As the complex mechanisms of LMR electrodes are known to stem from the local, chemical inhomogeneities that define the nanocomposite domain nature of these oxides, strategies aimed at manipulating the performance of activated electrodes, irrespective of voltage fade, through domain-selective modifications, could prove instructive. In this work, we use a novel synthesis process aimed at influencing the site occupancy of substituted Sn 4+ , as an example 4+ cation, into a Co-free Li 1.13 Mn 0.57(1–x) Sn 0.57x Ni 0.3 O 2 LMR oxide. We show that Sn 4+ can be selectively substituted into Li-rich environments. The consequences are revealed to be both chemical and morphological, and the domain-selective doping strategy provides a knob for directed control of the low state-of-charge impedance behavior. In conclusion, these results reveal new clues and insights with respect to further advancing the practical relevance of LMR cathode particles and electrodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on CoSn2 by Materials Project

CoSn2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Co is bonded in a 10-coordinate geometry to two equivalent Co and eight equivalent Sn atoms. Both Co–Co bond lengths are 2.74 Å. All Co–Sn bond lengths are 2.74 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(SnSe)3 by Materials Project

Co2(SnSe)3 is Hausmannite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to three Sn and three Se atoms to form CoSn3Se3 octahedra that share corners with six CoSn3Se3 octahedra, corners with four equivalent SnCo2Se2 tetrahedra, and corners with four equivalent SeCo2Sn2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Co–Sn bond distances ranging from 2.51–2.54 Å. There are one shorter (2.39 Å) and two longer (2.42 Å) Co–Se bond lengths. In the second Co site, Co is bonded to three equivalent Sn and three equivalent Se atoms to form corner-sharing CoSn3Se3 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. All Co–Sn bond lengths are 2.52 Å. All Co–Se bond lengths are 2.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to two Co and two equivalent Se atoms to form distorted SnCo2Se2 tetrahedra that share corners with four equivalent CoSn3Se3 octahedra, corners with two equivalent SnCo2Se2 tetrahedra, corners with four equivalent SeCo2Sn2 tetrahedra, and an edgeedge with one SnCo2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are one shorter (2.75 Å) and one longer (2.94 Å) Sn–Se bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Se atoms. There are one shorter (2.76 Å) and one longer (2.93 Å) Sn–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sn atoms. In the second Se site, Se is bonded to two Co and two equivalent Sn atoms to form distorted SeCo2Sn2 tetrahedra that share corners with four equivalent CoSn3Se3 octahedra, corners with two equivalent SeCo2Sn2 tetrahedra, corners with four equivalent SnCo2Se2 tetrahedra, and an edgeedge with one SeCo2Sn2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCo4Sn by Materials Project

UCo4Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to twelve equivalent Co and four equivalent Sn atoms. All U–Co bond lengths are 2.90 Å. All U–Sn bond lengths are 3.03 Å. Co is bonded to three equivalent U, six equivalent Co, and three equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CoU3Co6Sn3 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.50 Å) Co–Co bond lengths. All Co–Sn bond lengths are 2.89 Å. Sn is bonded in a 4-coordinate geometry to four equivalent U and twelve equivalent Co atoms.

36 MATERIALS SCIENCE↗