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DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–72°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Ti–O bond distances ranging from 1.95–2.18 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with five OLiTi3 trigonal pyramids, an edgeedge with one OLi2Ti3 trigonal bipyramid, and edges with four OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with three OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 trigonal bipyramids, and edges with two equivalent OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent OLi2Ti3 trigonal bipyramids, corners with three OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 trigonal bipyramids, and edges with two equivalent OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThTi3 by Materials Project

ThTi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to twelve Ti atoms. There are eight shorter (2.98 Å) and four longer (3.34 Å) Th–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.98 Å. In the second Ti site, Ti is bonded to four equivalent Th and eight equivalent Ti atoms to form a mixture of distorted edge, face, and corner-sharing TiTh4Ti8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi3 by Materials Project

ZrTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Ti atoms to form ZrTi12 cuboctahedra that share corners with six equivalent ZrTi12 cuboctahedra, corners with twelve TiZr4Ti8 cuboctahedra, edges with eighteen TiZr4Ti8 cuboctahedra, faces with eight equivalent ZrTi12 cuboctahedra, and faces with twelve TiZr4Ti8 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.03 Å) Zr–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Zr and eight Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve TiZr4Ti8 cuboctahedra, faces with four equivalent ZrTi12 cuboctahedra, and faces with sixteen TiZr4Ti8 cuboctahedra. There are six shorter (2.92 Å) and two longer (3.15 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to four equivalent Zr and eight equivalent Ti atoms to form distorted TiZr4Ti8 cuboctahedra that share corners with four equivalent ZrTi12 cuboctahedra, corners with fourteen TiZr4Ti8 cuboctahedra, edges with six equivalent ZrTi12 cuboctahedra, edges with twelve equivalent TiZr4Ti8 cuboctahedra, faces with four equivalent ZrTi12 cuboctahedra, and faces with sixteen TiZr4Ti8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4CN3 by Materials Project

Ti4CN3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ti–N bond lengths are 2.13 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ti–C bond lengths are 2.14 Å. All Ti–N bond lengths are 2.16 Å. C4- is bonded to six equivalent Ti+3.25+ atoms to form CTi6 octahedra that share corners with six equivalent NTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ti+3.25+ atoms to form NTi6 octahedra that share corners with three equivalent CTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent CTi6 octahedra, and edges with nine NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six equivalent Ti+3.25+ atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O8 by Materials Project

Ti3O8 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ti3O8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is four shorter (1.93 Å) and two longer (2.02 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ti atom. In the second O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi3 by Materials Project

MgTi3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with two equivalent MgTi12 cuboctahedra, corners with sixteen TiMg4Ti8 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve equivalent TiMg4Ti8 cuboctahedra, faces with six equivalent MgTi12 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.92–3.00 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent MgTi12 cuboctahedra, corners with fourteen TiMg4Ti8 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.02 Å. In the second Ti site, Ti is bonded to four equivalent Mg and eight equivalent Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eight equivalent MgTi12 cuboctahedra, corners with ten TiMg4Ti8 cuboctahedra, edges with eighteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgTi12 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2H3Pd by Materials Project

Ti2PdH3 crystallizes in the tetragonal P4/mmm 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 eight H atoms. There are four shorter (1.94 Å) and four longer (2.08 Å) Ti–H bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.80 Å. All Ti–H bond lengths are 1.90 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. In the second Pd site, Pd is bonded in a linear geometry to two equivalent H atoms. Both Pd–H bond lengths are 1.78 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ti atoms to form HTi4 tetrahedra that share corners with four equivalent HTi4Pd square pyramids, corners with four equivalent HTi4 tetrahedra, edges with two equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti and one Pd atom to form HTi4Pd square pyramids that share corners with five equivalent HTi4Pd square pyramids, corners with eight equivalent HTi4 tetrahedra, edges with four equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Microwave‐Assisted Synthesis of SrTiO 3 Nanocuboids without TiCl 4

Strontium titanate (STO) nanocuboids are a novel support for Pt nanoparticle catalysts (Pt/STO). The first of many steps in commercializing Pt/STO will be developing a scalable, environmentally sustainable, and cost‐effective STO nanocuboid synthesis. Herein, Sr–Ti–OH mixtures are synthesized from various Sr 2+ and Ti 4+ reagents and treated by convection‐ and microwave‐assisted heating to obtain STO nanoparticles. These experiments clarify how phase composition of the prehydrothermal Sr–Ti–OH mixture and choice of heating method affect final nanoparticle morphology. In Sr–Ti–OH mixtures synthesized with TiCl 4 , STO is the most stable phase and precipitates prior to heating, while titania sol–gels are the most stable phase when other Ti 4+ sources are used. STO nanocrystals always form when Sr–Ti–OH mixtures are treated by convection heating, though nanocuboids are only observed if STO precipitates from the Sr–Ti–OH mixture. Microwave‐assisted hydrothermal treatment more rapidly heats the precursor solution, and thus, STO nanocuboids can form from a variety of Sr–Ti–OH mixtures regardless of mixture composition. Two microwave syntheses of STO nanocuboids are reported: one which uses TiCl 4 as a Ti 4+ source, and another that uses titanium(IV) bis(ammonium lactato) dihydroxide ([NH 4 CH 3 CH(O)CO 2 ] 2 Ti(OH) 2 ), a water‐stable Ti 4+ complex.

Peczak, Ian L.↗
DOE OSTI2023

Validation of turbulence intensity as simulated by the Weather Research and Forecasting model off the US northeast coast

We report turbulence intensity (TI) is often used to quantify the strength of turbulence in wind energy applications and serves as the basis of standards in wind turbine design. Thus, accurately characterizing the spatiotemporal variability in TI should lead to improved predictions of power production. Nevertheless, turbulence measurements over the ocean are far less prevalent than over land due to challenges in instrumental deployment, maintenance, and operation. Atmospheric models such as mesoscale (weather prediction) and large-eddy simulation (LES) models are commonly used in the wind energy industry to assess the spatial variability of a given site. However, the TI derivation from atmospheric models has not been well examined. An algorithm is proposed in this study to realize online calculation of TI in the Weather Research and Forecasting (WRF) model. Simulated TI is divided into two components depending on scale, including sub-grid (parameterized based on turbulence kinetic energy (TKE)) and grid resolved. The sensitivity of sea surface temperature (SST) on simulated TI is also tested. An assessment is performed by using observations collected during a field campaign conducted from February to June 2020 near the Woods Hole Oceanographic Institution Martha's Vineyard Coastal Observatory. Results show that while simulated TKE is generally smaller than the lidar-observed value, wind speed bias is usually small. Overall, this leads to a slight underestimation in sub-grid-scale estimated TI. Improved SST representation subsequently reduces model biases in atmospheric stability as well as wind speed and sub-grid TI near the hub height. Large TI events in conjunction with mesoscale weather systems observed during the studied period pose a challenge to accurately estimating TI from models. Due to notable uncertainty in accurately simulating those events, this suggests summing up sub-grid and resolved TI may not be an ideal solution. Efforts in further improving skills in simulating mesoscale flow and cloud systems are necessary as the next steps.

17 WIND ENERGY↗
DOE OSTI2023

Insights into radiation resistance of titanium alloys from displacement cascade simulations

Radiation damage in beam window materials limits the use of high power proton beams in high energy physics research. The alloy Ti-6Al-4V is presently used as a beam window material but a prospective alternative, Ti-15V-3Cr-3Sn-3Al has been proposed. Since both these alloys contain dual phases at room temperature, we compare the radiation damage in the α and ß-phases of these two materials via primary knock-on atom (PKA) cascade simulations in the 10-40keV energy range. At PKA energies 30 and 40keV, the number of Frenkel pairs in the ballistic stage is higher in the ß-phase of Ti-6Al-4V than that in the ß-phase of Ti-15V-3Cr-3Sn-3Al almost by a factor of 2. The α-phase, of both these alloys, by far outperforms the ß-phases of the two alloys, both in terms of damage during the ballistic stage and in terms of the surviving defects. The average displacement threshold energy (E d ) in the α-phase of both alloys was found to be 66eV while that in the ß-phase of Ti-15-3 was 55 eV and in the ß-phase of Ti-6-4 was 46. Further, while the number of surviving defects is almost equal in both alloys, the vacancy and interstitial clustering mechanisms differ notably, which can impact the degree of radiation hardening and loss of ductility. Our simulations show larger vacancy and interstitial clusters form in Ti-6Al-4V as compared to that in Ti-15-3-3-3 alloy. These results indicate that Ti-15-3-3-3 alloys may be a promising candidate for next generation beam window material with a higher radiation tolerance than the existing Ti-6-4 alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3PO2 by Materials Project

Ti3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti+2.33+ sites. In the first Ti+2.33+ site, Ti+2.33+ is bonded to three equivalent P3- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing TiP3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–P bond lengths are 2.47 Å. All Ti–O bond lengths are 2.20 Å. In the second Ti+2.33+ site, Ti+2.33+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.16 Å. P3- is bonded to six equivalent Ti+2.33+ atoms to form PTi6 octahedra that share corners with six equivalent OTi6 octahedra, edges with six equivalent PTi6 octahedra, and edges with six equivalent OTi6 octahedra. The corner-sharing octahedral tilt angles are 9°. O2- is bonded to six Ti+2.33+ atoms to form OTi6 octahedra that share corners with three equivalent PTi6 octahedra, corners with three equivalent OTi6 octahedra, edges with three equivalent PTi6 octahedra, and edges with nine equivalent OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Rh5 by Materials Project

Ti3Rh5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to eight Rh atoms. There are a spread of Ti–Rh bond distances ranging from 2.55–2.71 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to ten Rh atoms. There are a spread of Ti–Rh bond distances ranging from 2.60–2.88 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Ti atoms. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ti atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to six Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ti3Ge4 by Materials Project

Tb2Ti3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.78 Å. In the second Ti site, Ti is bonded to six Ge atoms to form corner-sharing TiGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Ge bond distances ranging from 2.73–2.87 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb, six Ti, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Ti, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Ti, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Cu2O by Materials Project

Ti4Cu2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four equivalent Cu and two equivalent O atoms. There are two shorter (2.70 Å) and two longer (3.02 Å) Ti–Cu bond lengths. Both Ti–O bond lengths are 2.12 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Ti–Cu bond lengths are 2.48 Å. Cu is bonded in a 12-coordinate geometry to nine Ti and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.70 Å. O is bonded to six equivalent Ti atoms to form corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 35°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8C5 by Materials Project

Ti8C5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.12 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Ti–C bond distances ranging from 2.11–2.17 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti+2.50+ atoms to form edge-sharing CTi6 octahedra. In the second C4- site, C4- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third C4- site, C4- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi8O13 by Materials Project

NaTi8O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eighteen TiO6 octahedra and faces with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are six shorter (2.78 Å) and six longer (3.07 Å) Na–O bond lengths. There are two inequivalent Ti+3.12+ sites. In the first Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NaO12 cuboctahedra, corners with four TiO6 octahedra, edges with seven TiO6 octahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.13 Å. In the second Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, edges with six equivalent TiO6 octahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (1.91 Å) and three longer (2.12 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and four Ti+3.12+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Ti+3.12+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ti+3.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti4O15 by Materials Project

La5Ti4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.51 Å) and three longer (2.55 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with seven TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.01 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.74 Å) and six longer (2.78 Å) La–O bond lengths. There are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and faces with four LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. There is three shorter (1.90 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.75+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4FeS8 by Materials Project

Ti4FeS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent FeS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.39 Å) and four longer (2.47 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent FeS6 octahedra, edges with six TiS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–S bond distances ranging from 2.39–2.45 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.31 Å) and two longer (2.33 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗

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