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DOE OSTI2020

Materials Data on Tm3(CuSn)4 by Materials Project

Tm3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six Sn atoms to form distorted edge-sharing TmSn6 octahedra. There are four shorter (3.02 Å) and two longer (3.14 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are two shorter (3.14 Å) and four longer (3.17 Å) Tm–Cu bond lengths. There are two shorter (3.15 Å) and four longer (3.24 Å) Tm–Sn bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Tm, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Tm and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Ni2Sb by Materials Project

Tm5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted TmNi4Sb2 octahedra that share corners with six equivalent TmNi4Sb2 octahedra, corners with sixteen equivalent TmNi3Sb2 trigonal bipyramids, and faces with eight equivalent TmNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Tm–Ni bond lengths are 2.91 Å. Both Tm–Sb bond lengths are 3.36 Å. In the second Tm site, Tm is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted TmNi3Sb2 trigonal bipyramids that share corners with four equivalent TmNi4Sb2 octahedra, corners with twelve equivalent TmNi3Sb2 trigonal bipyramids, edges with seven equivalent TmNi3Sb2 trigonal bipyramids, faces with two equivalent TmNi4Sb2 octahedra, and a faceface with one TmNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are two shorter (2.83 Å) and one longer (2.88 Å) Tm–Ni bond lengths. Both Tm–Sb bond lengths are 3.19 Å. Ni is bonded in a 9-coordinate geometry to eight Tm and one Ni atom. The Ni–Ni bond length is 2.76 Å. Sb is bonded in a 10-coordinate geometry to ten Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Np by Materials Project

NpTm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Tm atoms to form NpTm12 cuboctahedra that share corners with four equivalent NpTm12 cuboctahedra, corners with eight equivalent TmTm8Np4 cuboctahedra, edges with eight equivalent NpTm12 cuboctahedra, edges with sixteen equivalent TmTm8Np4 cuboctahedra, faces with four equivalent NpTm12 cuboctahedra, and faces with fourteen TmTm8Np4 cuboctahedra. There are four shorter (3.42 Å) and eight longer (3.47 Å) Np–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Np and eight Tm atoms to form TmTm8Np4 cuboctahedra that share corners with twelve equivalent TmTm8Np4 cuboctahedra, edges with eight equivalent NpTm12 cuboctahedra, edges with sixteen TmTm8Np4 cuboctahedra, faces with four equivalent NpTm12 cuboctahedra, and faces with fourteen TmTm8Np4 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.47 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to four equivalent Np and eight equivalent Tm atoms to form TmTm8Np4 cuboctahedra that share corners with four equivalent TmTm8Np4 cuboctahedra, corners with eight equivalent NpTm12 cuboctahedra, edges with twenty-four TmTm8Np4 cuboctahedra, faces with six equivalent NpTm12 cuboctahedra, and faces with twelve TmTm8Np4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5BiPt2 by Materials Project

Tm5Pt2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pt and two equivalent Bi atoms to form distorted corner-sharing TmBi2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Tm–Pt bond lengths are 2.97 Å. Both Tm–Bi bond lengths are 3.47 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Bi atoms. There are one shorter (2.90 Å) and two longer (2.95 Å) Tm–Pt bond lengths. Both Tm–Bi bond lengths are 3.30 Å. Pt is bonded in a 8-coordinate geometry to eight Tm atoms. Bi is bonded in a 10-coordinate geometry to ten Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5(GeSb)2 by Materials Project

Tm5(GeSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to three equivalent Ge and three equivalent Sb atoms to form distorted TmGe3Sb3 pentagonal pyramids that share corners with three equivalent TmGe4Sb2 octahedra, corners with ten equivalent TmGe3Sb3 pentagonal pyramids, edges with seven equivalent TmGe3Sb3 pentagonal pyramids, faces with two equivalent TmGe4Sb2 octahedra, and faces with two equivalent TmGe3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are one shorter (2.90 Å) and two longer (3.04 Å) Tm–Ge bond lengths. There are a spread of Tm–Sb bond distances ranging from 3.09–3.15 Å. In the second Tm site, Tm is bonded to four equivalent Ge and two equivalent Sb atoms to form TmGe4Sb2 octahedra that share corners with four equivalent TmGe4Sb2 octahedra, corners with twelve equivalent TmGe3Sb3 pentagonal pyramids, and faces with eight equivalent TmGe3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (3.02 Å) and two longer (3.04 Å) Tm–Ge bond lengths. Both Tm–Sb bond lengths are 3.07 Å. Ge is bonded in a 8-coordinate geometry to eight Tm atoms. Sb is bonded to seven Tm atoms to form a mixture of distorted corner and edge-sharing SbTm7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Ni2Bi by Materials Project

Tm5Ni2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Ni and two equivalent Bi atoms to form distorted TmNi4Bi2 octahedra that share corners with six equivalent TmNi4Bi2 octahedra, corners with sixteen equivalent TmNi3Bi2 square pyramids, and faces with eight equivalent TmNi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Tm–Ni bond lengths are 2.94 Å. Both Tm–Bi bond lengths are 3.41 Å. In the second Tm site, Tm is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted TmNi3Bi2 square pyramids that share corners with four equivalent TmNi4Bi2 octahedra, corners with twelve equivalent TmNi3Bi2 square pyramids, edges with seven equivalent TmNi3Bi2 square pyramids, faces with two equivalent TmNi4Bi2 octahedra, and a faceface with one TmNi3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are two shorter (2.83 Å) and one longer (2.90 Å) Tm–Ni bond lengths. Both Tm–Bi bond lengths are 3.25 Å. Ni is bonded in a 9-coordinate geometry to eight Tm atoms. Bi is bonded in a 10-coordinate geometry to ten Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(FeGe)4 by Materials Project

Tm3(FeGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six Ge atoms to form distorted edge-sharing TmGe6 octahedra. There are four shorter (2.91 Å) and two longer (2.97 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Fe and six Ge atoms. There are two shorter (2.91 Å) and four longer (3.06 Å) Tm–Fe bond lengths. There are two shorter (2.89 Å) and four longer (2.99 Å) Tm–Ge bond lengths. Fe is bonded in a 4-coordinate geometry to three equivalent Tm, one Fe, and four Ge atoms. The Fe–Fe bond length is 2.46 Å. There are a spread of Fe–Ge bond distances ranging from 2.48–2.55 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pilot Testing of a Highly Efficient Pre-combustion Sorbent-based Carbon Capture System

TDA developed and demonstrated a highly efficient pre-combustion carbon capture system. The overall objective of this work was to develop a new sorbent-based pre-combustion carbon capture technology for Integrated Gasification Combined Cycle (IGCC) power plants. In this project our goal was to demonstrate the techno-economic viability of the new technology by 1) demonstrating it in large-scale slipstream tests, and 2) carrying out a high fidelity engineering and cost analysis. TDA’s process used an advanced physical adsorbent that selectively removes CO 2 from coal-derived synthesis gas above the dew point of the gas at temperatures as high as 300°C. The sorbent consists of a mesoporous carbon whose surface was grafted with functional groups that remove CO 2 via a well-known acid-base interaction. As documented in bench-scale experiments and field tests with actual coal gas, the sorbent achieved a very high capacity for CO 2 at temperatures as high as 300°C. The sorbent bound CO 2 more strongly than common physical adsorbents, providing the chemical potential needed for the high temperature operation. However, because CO 2 does not form a true covalent bond with the surface sites (as is the case with chemical absorbents), the sorbent regeneration could be carried out with only a very small energy input. The heat input to regenerate our sorbent was only 4.9 kcal per mol of CO 2 , which is much lower than that for chemical absorbents (e.g., 29.9 kcal/mol CO 2 for sodium carbonate) and was similar to the requirements of physical solvents (e.g., 4 kcal/mol CO 2 for Selexol TM ). Because the sorbent operates above the dew point of the synthesis gas (unlike the Selexol TM process), a higher power cycle efficiency can be achieved. With previous DOE/NETL funding (Contract No. DE-FE-0000469), we demonstrated the techno-economic viability of the technology in bench-scale tests and slipstream demonstrations at the National Carbon Capture Center (NCCC), Wilsonville, Alabama and Wabash River IGCC plant in Terra Haute, Indiana. We demonstrated a stable working CO 2 capacity for over 11,650 cycles with simulated synthesis gas. We also evaluated its performance with actual synthesis gas in two test campaigns at the Wabash River IGCC Plant, Terre Haute, IN and the National Carbon Capture Center (NCCC), Wilsonville, AL. The slipstream tests clearly showed that the actual coal gas constituents and potential contaminants (e.g. trace metals, halides, tars) had no effect on the sorbent’s ability to remove CO 2 (the same sorbent beds were used in both field tests with no sign of deactivation for 2,000 cycles with over 26,750 SCF of gas treated). As expected, due to the high temperature CO 2 removal capability and low energy needed to regenerate the sorbent, the power cycle efficiency with our process was greater than 34% on a higher heating value (HHV) basis; in comparison, the same IGCC plant equipped with the Selexol TM solvent for carbon capture can only achieve 31.4% HHV efficiency. The capital cost for an IGCC system with TDA’s process is estimated as $2,417/kW e , which is 12% lower than that of the IGCC/ Selexol TM process. The levelized cost for electricity including the transport, storage and monitoring (TS&M) cost for CO 2 was calculated as $\$ $92.9/MWh (lowest reported to our knowledge), which is much better than the $105.2/MWh estimated for the IGCC/ Selexol TM process. In this project (DE-FE0013105), TDA Research, in collaboration with our partners Gas Technology Institute (GTI), Illinois Clean Coal Institute (ICCI), University of California, Irvine (UCI), University of Alberta (UOA), Siemens, NCCC and Sinopec advanced the technical maturity of the technology; scaling it up by a factor of 100. We optimized the reactor design using computational fluid dynamics (CFD); using adsorption modeling we improved the pressure swing adsorption (PSA) cycle sequence. We carried out two field test campaigns with a fully-equipped 0.1 MW e prototype unit (for a total of 844 hours) using actual synthesis gas to prove the viability of the new technology. A successful 30 day (707 hrs) evaluation was completed at NCCC under air blown gasification conditions. We demonstrated 97.3% carbon capture at 1,500 SLPM, 93% carbon capture at 1,800 SLPM, and 90% carbon capture at 2,100 SLPM in the NCCC tests. We also demonstrated the system for 137 hours at a Sinopec petrochemical plant under oxygen blown gasification, demonstrating 86% carbon capture at 2,660 SLPM. In collaboration with University of California, Irvine (UCI), we completed a techno-economic analysis (TEA) for TDA’s warm gas cleanup technology integrated to IGCC power plant. The net plant efficiencies (on a coal HHV basis) for the warm gas cleanup cases were estimated to be 34.0% for E-GasTM gasifier, 34.4% for GE gasifier, 33.4 for the Shell gasifier and 34.2 for the TRIG TM gasifier (Cases 2, 4, 6 and 8 in this study) with a catalytic combustor for CO 2 purification, which are significantly higher than those for the Cold Gas Case, or an increase of as much as 12% in the heat rate for Case 2, 6% for Case 4, 9% for Case 6, and 9% for Case 8. The 1st year cost of electricity with the transport, storage and monitoring (TS&M) costs for the CO 2 included was $\$ $129.2/MWh for the E-GasTM gasifier Warm Gas Cleanup Case, $\$ $131.9/MWh for the GE gasifier Warm Gas Cleanup Case, $\$ $146.8/MWh for the Shell Gasifier Warm Gas Cleanup Case, and $\$ $129.9/MWh for the TRIG TM gasifier Warm Gas Cleanup Case. For comparison, the costs for the baseline Cold Gas CO 2 removal with Selexol for the different gasifiers were: $\$ $146.6/MWh for the E-Gas TM gasifier, $\$ $142.2/MWh for the GE gasifier, $\$ $159.0/MWh for the Shell gasifier and $\$ $144.3/MWh for the TRIG TM gasifier. In summary, the costs for our system were 7 to 12% lower than the corresponding Cold Gas Cleanup cases. The results of this techno-economic analysis suggested that TDA’s high temperature PSA-based Warm Gas Clean-up Technology can make a substantial improvement in the IGCC plant thermal performance for achieving near zero CO 2 emissions for E-Gas TM , GE, Shell and TRIG TM gasifier based IGCC power plants. The capital expenses were estimated to be lower than that of Selexol’s™. Taken together, the higher net plant efficiency and lower capital and operating costs resulted in substantial reduction in the cost of carbon capture for the IGCC plant equipped with TDA’s high temperature PSA-based carbon capture system. Finally, in collaboration with Gas Technology Institute (GTI) we completed the environmental health and safety assessment for TDA’s warm gas carbon capture technology.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Radiation Hardened Foam Cold Test Plan - Phase II: Foam Characterization Testing and Environmental Chamber Testing of FoamBag Fixative Foam

This document outlines the Phase II test objectives and implementation plan for a down-select foam fixative technology intended to facilitate activities in support of the Savannah River Site (SRS) F/H labs deactivation and decommissioning (D&D) efforts. It is a collaborative effort between Savannah River National Laboratory (SRNL), Florida International University (FIU), and the SRS F/H labs team intended to test and evaluate the potential of a polyurethane resin foam in mitigating the release of contamination during dismantling operations on radioactively contaminated piping in legacy facilities. The cold test plan addresses specific requirements highlighted by site and safety personnel and will be executed at FIU and SRNL test and lab facilities. Results from the cold tests will inform the hot test at F/H labs, which will use the foam fixative to confine and/or isolate residual contamination within a 3-dimensional void space of Hastelloy C-22 piping designated for removal from the area and transported to a designated disposal facility. Phase I testing was previously conducted using Hilti CP620 fixative foam. Results from Phase I testing indicate Hilti CP-620 fixative foam is incompatible with SRS site hot taps as an effective foam delivery method into Hastelloy C-22 piping. Phase II testing will be conducted using FoamBag TM fixative foam as an alternative fixative foam option. Phase II testing will address eight test objectives: (1) evaluation of the adhesion and bonding properties of FoamBag TM in Hastelloy C-22 piping, (2) evaluation of the adhesion of FoamBag TM in piping under various moisture conditions, (3) determination of the heat profile of FoamBag TM during curing, (4) determination of the internal pipe pressure after FoamBag TM deployment and curing, (5) conduct a leak test to determine if FoamBag TM is effective at creating a full seal within piping, (6) headspace testing of FoamBag TM to determine if there are any associated off-gas hazards during FoamBag TM curing, (7) conduct environmental chamber testing of FoamBag TM to understand how environmental parameters impacts FoamBag TM curing, and (8) conduct fire testing to evaluate FoamBag TM fire retardant characteristics.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Materials Data on Tm2TiO5 by Materials Project

Tm2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.04–2.54 Å. In the second Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.05–2.77 Å. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.12–2.37 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.13–2.49 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.11–2.68 Å. In the sixth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.50 Å. In the seventh Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.49 Å. In the eighth Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with five TiO4 tetrahedra, edges with two TmO7 pentagonal bipyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.13–2.41 Å. In the ninth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.09–2.72 Å. In the tenth Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with three TiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.21–2.56 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.86–1.91 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO4 tetrahedra and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.84–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO4 tetrahedra and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.84–2.08 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.37 Å. In the fifth Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share corners with six TmO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.80–1.97 Å. In the sixth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.86–1.93 Å. In the seventh Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share corners with six TmO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.86–1.96 Å. In the eighth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TmO7 pentagonal bipyramids, a cornercorner with one TiO4 tetrahedra, and edges with two equivalent TmO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to four Tm3+ atoms to form corner-sharing OTm4 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form OTm2Ti2 tetrahedra that share corners with two equivalent OTm4 tetrahedra and an edgeedge with one OTm2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Tm3+ atoms. In the sixth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted corner-sharing OTm3Ti tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tm3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Tm3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form edge-sharing OTm2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Tm3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tm3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share a cornercorner with one OTm4 tetrahedra and an edgeedge with one OTm2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Tm3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Tm3+ atoms to form corner-sharing OTm4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Tm3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5NiPb3 by Materials Project

Tm5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Tm–Ni bond lengths are 2.72 Å. There are a spread of Tm–Pb bond distances ranging from 3.15–3.64 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Tm–Pb bond lengths are 3.23 Å. Ni is bonded to six equivalent Tm atoms to form face-sharing NiTm6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2In8Co by Materials Project

Tm2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve In atoms to form TmIn12 cuboctahedra that share corners with eight equivalent TmIn12 cuboctahedra, edges with twelve InTm4In8 cuboctahedra, faces with five equivalent TmIn12 cuboctahedra, and faces with eight InTm4In8 cuboctahedra. There are eight shorter (3.24 Å) and four longer (3.28 Å) Tm–In bond lengths. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.72 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.92–3.24 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. There are one shorter (2.92 Å) and two longer (3.21 Å) In–In bond lengths. In the third In site, In is bonded to four equivalent Tm and eight In atoms to form distorted InTm4In8 cuboctahedra that share corners with eight equivalent InTm4In8 cuboctahedra, edges with four equivalent TmIn12 cuboctahedra, edges with eight equivalent InTm4In8 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with nine InTm4In8 cuboctahedra. There are four shorter (3.21 Å) and four longer (3.31 Å) In–In bond lengths. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. Both In–Tm bond lengths are 3.24 Å. All In–In bond lengths are 3.24 Å. In the fifth In site, In is bonded to four equivalent Tm and eight In atoms to form distorted InTm4In8 cuboctahedra that share corners with four equivalent InTm4In8 cuboctahedra, edges with eight equivalent TmIn12 cuboctahedra, edges with eight equivalent InTm4In8 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with twelve InTm4In8 cuboctahedra. All In–In bond lengths are 3.24 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. Both In–Tm bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZnGe by Materials Project

TmZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ge atoms. All Tm–Zn bond lengths are 2.88 Å. All Tm–Ge bond lengths are 3.23 Å. In the second Tm site, Tm is bonded to six equivalent Ge atoms to form distorted edge-sharing TmGe6 octahedra. All Tm–Ge bond lengths are 2.97 Å. Zn is bonded in a 6-coordinate geometry to three equivalent Tm and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.51 Å. Ge is bonded in a 6-coordinate geometry to six Tm and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTm(SO5)2 by Materials Project

KTm(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.33 Å. Tm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Tm atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Tm and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Tm, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Tm, and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Tm, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Tm atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Tm and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Tm and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(TmGe)4 by Materials Project

LiTm4Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.66–3.11 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.81–2.99 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.93–3.33 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Tm, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Tm, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Tm, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4MgGe4 by Materials Project

MgTm4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.73–3.10 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.94–3.25 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.81–3.02 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Tm, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Tm, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Tm, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ge4 by Materials Project

Tm3Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.96–3.07 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.87–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm and three Ge atoms. There are one shorter (2.61 Å) and two longer (2.84 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTm(FeNi4)2 by Materials Project

TmGd(FeNi4)2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to three Fe and fifteen Ni atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Tm–Fe bond lengths. There are a spread of Tm–Ni bond distances ranging from 2.83–3.15 Å. Gd is bonded in a 6-coordinate geometry to three Fe and fifteen Ni atoms. There are two shorter (2.85 Å) and one longer (2.86 Å) Gd–Fe bond lengths. There are a spread of Gd–Ni bond distances ranging from 2.85–3.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm, one Gd, and nine Ni atoms to form distorted FeGdTm2Ni9 cuboctahedra that share corners with twenty-one NiGd2TmFe3Ni6 cuboctahedra, edges with six FeGdTm2Ni9 cuboctahedra, faces with two equivalent FeGdTm2Ni9 cuboctahedra, and faces with twenty-one NiGd2TmFe3Ni6 cuboctahedra. There are a spread of Fe–Ni bond distances ranging from 2.42–2.84 Å. In the second Fe site, Fe is bonded to one Tm, two equivalent Gd, and nine Ni atoms to form distorted FeGd2TmNi9 cuboctahedra that share corners with twenty-one NiGd2TmFe3Ni6 cuboctahedra, edges with six FeGdTm2Ni9 cuboctahedra, faces with two equivalent FeGd2TmNi9 cuboctahedra, and faces with twenty-one NiGd2TmFe3Ni6 cuboctahedra. There are a spread of Fe–Ni bond distances ranging from 2.42–2.87 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to one Tm, two equivalent Gd, three Fe, and six Ni atoms to form distorted NiGd2TmFe3Ni6 cuboctahedra that share corners with nine FeGdTm2Ni9 cuboctahedra, corners with twelve NiGd4Fe2Ni6 cuboctahedra, edges with six NiGd2TmFe3Ni6 cuboctahedra, faces with three FeGdTm2Ni9 cuboctahedra, and faces with twenty NiGd2TmFe3Ni6 cuboctahedra. There are four shorter (2.42 Å) and two longer (2.43 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to two equivalent Tm, one Gd, three Fe, and six Ni atoms to form distorted NiGdTm2Fe3Ni6 cuboctahedra that share corners with nine FeGdTm2Ni9 cuboctahedra, corners with twelve NiTm4Fe2Ni6 cuboctahedra, edges with six NiGd2TmFe3Ni6 cuboctahedra, faces with three FeGdTm2Ni9 cuboctahedra, and faces with twenty NiGdTm2Fe3Ni6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four equivalent Tm, two equivalent Fe, and six Ni atoms to form distorted NiTm4Fe2Ni6 cuboctahedra that share corners with four equivalent FeGdTm2Ni9 cuboctahedra, corners with twenty NiGdTm2Fe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four equivalent Gd, two equivalent Fe, and six Ni atoms to form NiGd4Fe2Ni6 cuboctahedra that share corners with four equivalent FeGd2TmNi9 cuboctahedra, corners with twenty NiGd2TmFe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to two equivalent Tm, two equivalent Gd, two equivalent Fe, and six Ni atoms to form distorted NiGd2Tm2Fe2Ni6 cuboctahedra that share corners with four equivalent FeGd2TmNi9 cuboctahedra, corners with twenty NiGdTm2Fe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.49 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to two equivalent Tm, two equivalent Gd, two equivalent Fe, and six Ni atoms to form distorted NiGd2Tm2Fe2Ni6 cuboctahedra that share corners with four equivalent FeGdTm2Ni9 cuboctahedra, corners with twenty NiGd2TmFe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.47 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗