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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Effect of Ni deposition on CrI 3 monolayer: First-principles study

In our recent experimental work, we demonstrated that Ni thin film deposition can be used to tune the surface magnetic states in bulk CrI 3 . Here, we present the results of a computational study of Ni deposition on a CrI 3 monolayer. In particular, we compare structural, electronic, and magnetic properties of three different systems: a pristine CrI 3 monolayer, a CrI 3 monolayer with partial Ni coverage, and a CrI 3 monolayer with full Ni coverage. The corresponding cells used in our calculations are Cr 2 I 6 , Cr 2 I 6 Ni 1 , and Cr 2 I 6 Ni 3 . In Cr 2 I 6 Ni 1 , the Ni atom is positioned over the hollow site, which corresponds to the lowest energy configuration. In Cr 2 I 6 Ni 3 , the three Ni atoms are positioned over the single hollow site, and over the two Cr sites. Our calculations indicate that the partial coverage of CrI 3 monolayer with Ni retains the semiconducting nature of the parent compound, but results in a strong reduction of the energy band gap. At the same time, the full coverage of CrI 3 monolayer with Ni results in a metallic transition, with a highly spin-polarized (possibly half-metallic) electronic structure. The magnetic alignment of the CrI 3 monolayer with the deposited Ni is ferrimagnetic, due to the anti-aligned magnetic moments of Cr and Ni atoms. While the partial coverage of the CrI 3 monolayer with Ni has a moderate impact on the lattice parameter of the parent compound, full coverage by Ni results in a significant increase of the lattice constant. For both partial and full coverages, the lowest energy configuration corresponds to the Ni atoms being approximately aligned with the out-of-plane coordinate of the surface iodine layer. In addition, in the full coverage mode, the Cr layer exhibits a significant shift away from the Ni atoms, effectively “detaching” the Ni / I atomic layer from the rest of the cell.

2D magnetism↗
DOE OSTI2023

Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations

Grain boundary diffusion and metal mobility in alloys control material performance in many applications and yet remain poorly understood at a mechanistic level. With advances in accessible time and length scales for computational molecular simulations, and recent force field developments, we now possess tools to help unravel those mechanisms. Using large-scale molecular dynamics simulations, here we examined vacancy-mediated diffusion processes in Ni-5Cr alloy with low and high-energy grain boundaries. We show that atomic diffusion inside the grain boundary plane is about four times higher than bulk diffusion, at any temperature, and exhibits a typical Arrhenius behavior with a very small energy barrier (0~.8 eV for Cr and 0.7 eV for Ni within 1300-1600 K). Additionally, the fastest diffusing species inverts; Cr diffusion was faster than Ni in the bulk but slower in the grain boundaries. This is attributed to the creation of high cohesive energy clusters of Cr at the grain boundary. Grain boundary migration was also observed to be temperature dependent and appears to be two times higher in the 5% Cr alloy than in pure Ni, highlighting the important role of the alloying element on grain boundary motion.

Simonnin, Pauline GN↗
DOE OSTI2022

Biochar Nanocomposite as an Inexpensive and Highly Efficient Carbonaceous Adsorbent for Hexavalent Chromium Removal

Biochar is commonly used for soil amendment, due to its excellent water-holding capacity. The Cr(VI) contamination of water is a current environmental issue in industrial regions. Here, we evaluated the effects of two-step modifications on boosting biochar’s performance in terms of the removal of aqueous hexavalent chromium (Cr(VI)), along with investigating the alterations to its surface properties. The first modification step was heat treatment under air at 300 °C, producing hydrophilic biochar (HBC). The resulting HBC was then impregnated with zero-valent iron nanoparticles (nZVI), creating an HBC/nZVI composite, adding a chemical reduction capability to the physical sorption mechanism. Unmodified biochar (BC), HBC, and HBC/nZVI were characterized for their physicochemical properties, including surface morphology and elemental composition, by SEM/EDS, while functional groups were ascertained by FTIR and surface charge by zeta potential. Cr(VI) removal kinetic studies revealed the four-time greater sorption capacity of HBC than BC. Although unmodified BC showed faster initial Cr(VI) uptake, it rapidly worsened and started desorption. After nZVI impregnation, the Cr(VI) removal rate of HBC increased by a factor of 10. FTIR analysis of biochars after Cr(VI) adsorption showed the presence of Cr(III) oxide only on the used HBC/nZVI and demonstrated that the carbonyl and carboxyl groups were the main groups involved in Cr(VI) sorption. Modified biochars could be considered an economical substitute for conventional methods.

36 MATERIALS SCIENCE↗
DOE OSTI2025

6cr

A series of model Fe–Cr alloys containing 3–18 at.% Cr was neutron irradiated at a nominal temperature of 563 K to 1.82 dpa. Solute distributions were analyzed by atom probe tomography, which revealed α′ precipitation for alloys containing more than 9 at.% Cr. Both the Cr concentration dependence of α′ precipitation and the measured matrix compositions are in agreement with the recently published Fe–Cr phase diagrams. An irradiation-accelerated precipitation process is strongly suggested. Irradiation was carried out in the Advance Test Reactor (ATR) at Idaho National Laboratory. A series of six Fe–Cr alloys of nominal compositions 3, 6, 9, 12, 15 and 18 at.% Cr was irradiated at a neutron fluence (E > 1 MeV) of 1.1 × 1021 n cm−2 at 563 ± 15 K and to a damage level of 1.82 displacements per atom (dpa). Nominal neutron flux and dpa rate are 2.3 × 1014 n cm−2 s−1 and 3.4 × 10−7 dpa s−1, respectively. The microstructures of the Fe–Cr alloys were studied by atom probe tomography (APT) using a Cameca 4000X HR instrument. APT specimens were prepared by a standard lift-out process using a Quanta 3D 200i dual beam scanning electron microscope ensuring that the analyses were performed away from grain boundaries.

Bachhav, Mukesh↗
NASA NTRS1974

Properties of dispersion-strengthened chromium - 4-volume-percent-thoria alloys produced by ball milling in hydrogen iodide

The effects of processing variables on the tensile properties and ductile-to-brittle transition temperature (DBTT) of Cr + 4 vol. %ThO2 alloys and of pure Cr produced by ball milling in hydrogen iodide were investigated. Hot rolled Cr + ThO2 was stronger than either hot pressed Cr + ThO2 or pure Cr at temperatures up to 1537 C. Hot pressed Cr + ThO2 had a DBTT of 501 C as compared with minus 8 to 24 C for the hot rolled Cr + ThO2 and with 139 C for pure Cr. It is postulated that the dispersoid in the hot rolled alloys lowers the DBTT by inhibiting recovery and recrystallization of the strained structure.

Arias, A.↗
NASA NTRS1975

Production of chromium base alloys by ball milling in hydrogen iodide

The effects of processing variables on the tensile properties and ductile-to-brittle transition temperature (DBTT) of Cr + 4 vol% ThO2 alloys and of pure Cr produced by ball milling in hydrogen iodide were investigated. Hot rolled Cr + ThO2 was stronger than either hot pressed Cr + ThO2 or pure Cr at temperatures up to 1540 C. Hot pressed Cr + ThO2 had a DBTT of 500 C as compared with -8 to 24 C for the hot rolled Cr + ThO2 and with 140 C for pure Cr. It is postulated that the dispersoid in the hot rolled alloys lowers the DBTT by inhibiting recovery and recrystallization of the strained structure.

Arias, A.↗
NASA NTRS1992

Computational studies of metal-metal and metal-ligand interactions

The geometric structure of Cr(CO)6 is optimized at the modified coupled-pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. A detailed comparison of the properties of free CO is therefore given, at both the MCPF and CCSD/CCSD(T) levels of treatment, using a variety of basis sets. With very large one-particle basis sets, the SSCD(T) method gives excellent results for the bond distance, dipole moment and harmonic frequency of free CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used here and in a previous study. Calculations using larger basis sets reduced the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. The remaining discrepancy between the experimental and theoretical total binding energy of Cr(CO)6 is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive se (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

Barnes, Leslie A.↗
NASA NTRS1994

Carbonates in the Kaidun chondrite

Kaidun is a remarkable chondrite breccia fall containing lithic clasts that span a wide range of chondrite groups including C and E chondrites, as well as having clasts with characteristics not yet found in existing chondrite samples. The dominant lithology in Kaidun appears to be CR chondritic, consonant with recent O isotope data. The carbonates in Kaidun are presented as one mineralogical basis for comparing it to the other hydrated chondrites and to better understand its relative alteration history. The four polished thin sections of Kaidun studied contained a variety of lithologies that we classified into four groups -- CR, E, CM-like, and dark inclusions (DIs). DIs contain sulfide and magnetite morphologies that superficially resemble CI chondrites, and some of the previously reported CI lithologies in Kaidun may be what we term DIs. Carbonates were found in all lithologies studied. Carbonates in Kaidun are similar in composition to those in CR chondrites. Some of the DIs in Kaidun, previously characterized as CI, have carbonates similar to those in CR chondrites and are unlike those in CI or CM chondrites. Most carbonates in Kaidun and CR chondrites are calcites, some of which formed at temperatures above 250 C. Dolomite is less common and some may be metastable. Alteration temperatures in the Renazzo CR chondrite were estimated to be approximately 300 C, based on O isotope fractionation between phyllosilicates and magnetite. Temperatures of up to 450 C were proposed for the alteration of a CR-like dark inclusion in Kaidun, based on the presence of hydrothermal pentlandite veins. The alteration temperatures for Kaidun and the other CR chondrites are considerably higher than those suggested for CI or CM parent bodies.

Weisberg, M. K.↗
NASA NTRS2007

Comparison of GRCop-84 to Other Cu Alloys with High Thermal Conductivities

The mechanical properties of six highly conductive copper alloys, GRCop-84, AMZIRC, GlidCop Al-15, Cu-1Cr-0.1Zr, Cu-0.9Cr, and NARloy-Z were compared. Tests were done on as-received hard drawn material, and after a heat treatment designed to simulate a brazing operation at 935 C. In the as-received condition AMZIRC, GlidCop Al-15, Cu- 1Cr-0.1Zr and Cu-0.9Cr had excellent strengths at temperatures below 500 C. However, the brazing heat treatment substantially decreased the mechanical properties of AMZIRC, Cu-1Cr-0.1Zr, Cu-0.9Cr, and NARloy-Z. The properties of GlidCop Al-15 and GRCop-84 were not significantly affected by the heat treatment. Thus there appear to be advantages to GRCop-84 over AMZIRC, Cu-1Cr-0.1Zr, Cu-0.9Cr, and NARloy-Z if use or processing temperatures greater than 500 C are expected. Ductility was lowest in GlidCop Al-15 and Cu-0.9Cr; reduction in area was particularly low in GlidCop Al-15 above 500 C, and as- received Cu-0.9Cr was brittle between 500 and 650 C. Tensile creep tests were done at 500 and 650 C; the creep properties of GRCop-84 were superior to those of brazed AMZIRC, Cu-1Cr- 0.1Zr, Cu-0.9Cr, and NARloy-Z. In the brazed condition, GRCop-84 was superior to the other alloys due to its greater strength and creep resistance (compared to AMZIRC, Cu-1Cr-0.1Zr, Cu-0.9Cr, and NARloy-Z) and ductility (compared to GlidCop Al-15).

deGroh, Henry C., III↗
DOE OSTI2020

Materials Data on Be12Cr by Materials Project

CrBe12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Cr atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.35 Å. Both Be–Cr bond lengths are 2.56 Å. In the second Be site, Be is bonded to ten Be and two equivalent Cr atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Cr2 cuboctahedra. There are two shorter (2.06 Å) and four longer (2.19 Å) Be–Be bond lengths. Both Be–Cr bond lengths are 2.74 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Cr atom. The Be–Be bond length is 2.18 Å. The Be–Cr bond length is 2.50 Å. Cr is bonded in a 12-coordinate geometry to twenty Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSn2 by Materials Project

CrSn2 is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. Both Cr–Cr bond lengths are 2.70 Å. There are a spread of Cr–Sn bond distances ranging from 2.77–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Cr atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La7Ti3Cr7O30 by Materials Project

Ba3La7Ti3Cr7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.71–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.69–3.14 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.64–3.15 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.91 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.90 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.89 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the seventh La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.11 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. There are seven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and two Cr3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCr2H(CO)10 by Materials Project

KCr2H(CO)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.14 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.37 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a square pyramidal geometry to five C+1.20+ atoms. There are a spread of Cr–C bond distances ranging from 1.86–1.91 Å. In the second Cr3+ site, Cr3+ is bonded in a 1-coordinate geometry to four C+1.20+ and one O2- atom. There are a spread of Cr–C bond distances ranging from 1.87–1.99 Å. The Cr–O bond length is 1.71 Å. In the third Cr3+ site, Cr3+ is bonded to five C+1.20+ and one H1+ atom to form corner-sharing CrHC5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–C bond distances ranging from 1.86–1.91 Å. The Cr–H bond length is 1.74 Å. In the fourth Cr3+ site, Cr3+ is bonded to five C+1.20+ and one H1+ atom to form corner-sharing CrHC5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–C bond distances ranging from 1.86–1.92 Å. The Cr–H bond length is 1.77 Å. There are twenty inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.20+ site, C+1.20+ is bonded in an L-shaped geometry to one H1+ and one O2- atom. The C–H bond length is 1.13 Å. The C–O bond length is 1.71 Å. In the ninth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.20+ site, C+1.20+ is bonded in a distorted single-bond geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.22 Å. In the thirteenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourteenth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifteenth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixteenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the twentieth C+1.20+ site, C+1.20+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20+ atom. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Cr3+ atoms. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent Cr3+ atoms. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.20+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to two C+1.20+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.20+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.20+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr10Fe5O24 by Materials Project

Li3Cr10Fe5O24 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.00 Å) and two longer (2.03 Å) Li–O bond lengths. There are seven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.08 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.08 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six CrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six CrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) Cr–O bond lengths. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with three CrO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.08 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–O bond lengths are 1.94 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.93 Å) and three longer (1.94 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with eleven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Fe–O bond lengths are 1.94 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCr3Fe trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Cr3+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCr3Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form distorted OCr3Fe trigonal pyramids that share corners with twelve OLiCr3 trigonal pyramids and edges with three OCr3Fe trigonal pyramids. In the eighth O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form distorted OCr3Fe trigonal pyramids that share corners with twelve OLiCr2Fe trigonal pyramids and edges with three OCr3Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCr3Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form distorted OCr3Fe trigonal pyramids that share corners with twelve OLiCr3 trigonal pyramids and edges with three OCr3Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, two Cr3+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr2Fe trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr2Fe trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Fe trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two equivalent Cr3+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with twelve OLiCr2Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two equivalent Cr3+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Cr3+ and three Fe3+ atoms to form distorted OCrFe3 trigonal pyramids that share corners with twelve OLiCr2Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24TiCr11O36 by Materials Project

Li24TiCr11O36 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.11–2.13 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.10 Å) and two longer (2.13 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. There are seven inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.01 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.93–1.99 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cr4+ atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the seventh O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cr4+ atom to form OLi4TiCr octahedra that share corners with six OLi4TiCr octahedra and edges with twelve OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cr4+ atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eighteenth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2AlCr by Materials Project

Ti2CrAl is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, six equivalent Cr, and four equivalent Al atoms. All Ti–Ti bond lengths are 2.73 Å. All Ti–Cr bond lengths are 3.15 Å. All Ti–Al bond lengths are 2.73 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, four equivalent Cr, and six equivalent Al atoms. All Ti–Cr bond lengths are 2.73 Å. All Ti–Al bond lengths are 3.15 Å. Cr is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Al atoms. All Cr–Al bond lengths are 2.73 Å. Al is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3SmV2Cr2O12 by Materials Project

SmLa3V2Cr2O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.73–2.79 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.82 Å. V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.94–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two equivalent V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two equivalent Cr+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.50+, and one Cr+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.50+, and one Cr+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Cr+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN3O4 by Materials Project

(CrN3O4)4(Cr(NO2)2)2N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules, four Cr(NO2)2 clusters, and eight CrN3O4 clusters. In each Cr(NO2)2 cluster, Cr3+ is bonded in a 6-coordinate geometry to two N+1.67+ and four O2- atoms. There is one shorter (1.56 Å) and one longer (1.85 Å) Cr–N bond length. All Cr–O bond lengths are 2.00 Å. There are two inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. In each CrN3O4 cluster, Cr3+ is bonded in a pentagonal bipyramidal geometry to three N+1.67+ and four O2- atoms. There are a spread of Cr–N bond distances ranging from 1.78–1.87 Å. There are a spread of Cr–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the third N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom.

36 MATERIALS SCIENCE↗