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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Carbon Capture on Air Liquide United States Gulf Coast Steam Methane Reformer using the Cryocap TM Flue Gases Process

The objective of this DOE-funded project is to execute and complete a Front-End Engineering and Design (FEED) study for a commercial-scale carbon capture project for Air Liquide’s Steam Methane Reformer (SMR) located at La Porte, near Houston, Texas. The Host Site is one of Air Liquide’s largest SMR assets, and supplies hydrogen to the Air Liquide Gulf Coast Hydrogen System, which serves refiners and petrochemical manufacturers through an existing H2 pipeline spanning roughly 200 miles from Port Arthur, TX to Bay City, TX. The Host Site produces up to 116.5 million standard cubic feet per day (MMSCFD) of gaseous hydrogen and emits approximately 950 ktpy CO 2 at the nameplate capacity. The evolving importance of decarbonized H2 for both existing customers and new markets, as well as the availability and intent of prominent third-party partners to transport and sequester captured CO 2 in locally abundant geological sites for 45Q credits, make the AL US Gulf Coast SMR an ideal site for the proposed FEED study. The envisioned carbon capture system is based on Air Liquide’s proprietary Cryocap™ Flue Gas (FG) process. The integration of the Cryocap™ FG technology to the existing SMR would enable the capture of 900 ktpy of CO 2 , with a net carbon capture rate of >95% and with minimum impact on the levelized cost of hydrogen produced at 99.97% purity.

03 NATURAL GAS↗
DOE OSTI2024

Lake Erie Energy Development Corporation (LEEDCo): Project Icebreaker TM

Lake Erie Energy Development Corporation (LEEDCo) began early‐stage development of Project Icebreaker (Icebreaker), a 20 Megawatt (MW) offshore wind project 8 miles north of Cleveland, OH in Lake Erie, in 2009. Icebreaker’s objective was to promote and accelerate responsible offshore wind development in Lake Erie and the Great Lakes. It is an ideal location that offers over 56,000 MW of gross potential in close proximity to 2,800 MW of underutilized substations as well as large load centers. Offshore wind energy in Lake Erie would help the Midwest reduce its greenhouse gas emissions, diversify its energy supply, provide cost‐competitive electricity, and stimulate economic revitalization of key sectors of the economy.

17 WIND ENERGY↗
DOE OSTI2020

Materials Data on Tm23Se32 by Materials Project

Tm23Se32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Tm sites. In the first Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.77–2.94 Å. In the second Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Tm–Se bond distances ranging from 2.76–2.86 Å. In the third Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Tm–Se bond distances ranging from 2.78–2.87 Å. In the fourth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Tm–Se bond distances ranging from 2.74–2.88 Å. In the fifth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Tm–Se bond distances ranging from 2.77–2.91 Å. In the sixth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Tm–Se bond distances ranging from 2.73–2.88 Å. In the seventh Tm site, Tm is bonded to six Se atoms to form edge-sharing TmSe6 octahedra. There are a spread of Tm–Se bond distances ranging from 2.75–2.90 Å. In the eighth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Tm–Se bond distances ranging from 2.78–2.91 Å. In the ninth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Tm–Se bond distances ranging from 2.81–2.85 Å. In the tenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Tm–Se bond distances ranging from 2.79–2.90 Å. In the eleventh Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.75–2.92 Å. In the twelfth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Tm–Se bond distances ranging from 2.77–2.95 Å. In the thirteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.80–2.83 Å. In the fourteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Tm–Se bond distances ranging from 2.79–2.94 Å. In the fifteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Tm–Se bond distances ranging from 2.74–2.89 Å. In the sixteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tm–Se bond distances ranging from 2.81–2.87 Å. In the seventeenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Tm–Se bond distances ranging from 2.77–2.90 Å. In the eighteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Tm–Se bond distances ranging from 2.74–2.88 Å. In the nineteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Tm–Se bond distances ranging from 2.75–2.91 Å. In the twentieth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Tm–Se bond distances ranging from 2.79–2.89 Å. In the twenty-first Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Tm–Se bond distances ranging from 2.79–2.90 Å. In the twenty-second Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Tm–Se bond distances ranging from 2.82–2.85 Å. In the twenty-third Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.79–2.90 Å. There are thirty-two inequivalent Se sites. In the first Se site, Se is bonded in a distorted T-shaped geometry to three Tm atoms. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fourth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the seventh Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the ninth Se site, Se is bonded in a T-shaped geometry to three Tm atoms. In the tenth Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the eleventh Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the twelfth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the thirteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fourteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fifteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the sixteenth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share a cornercorner with one SeTm6 octahedra and an edgeedge with one SeTm5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the seventeenth Se site, Se is bonded to six Tm atoms to form a mixture of edge and corner-sharing SeTm6 octahedra. In the eighteenth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with four equivalent SeTm5 square pyramids, edges with two equivalent SeTm6 octahedra, and edges with four SeTm5 square pyramids. In the nineteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twentieth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-first Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-second Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with three SeTm5 square pyramids, an edgeedge with one SeTm6 octahedra, and edges with three SeTm5 square pyramids. In the twenty-third Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-fourth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with three SeTm5 square pyramids, an edgeedge with one SeTm6 octahedra, and edges with three SeTm5 square pyramids. In the twenty-fifth Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the twenty-sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-seventh Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the twenty-eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-ninth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with four equivalent SeTm5 square pyramids, edges with two equivalent SeTm6 octahedra, and edges with four SeTm5 square pyramids. In the thirtieth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the thirty-first Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with four equivalent SeTm6 octahedra, corners with two SeTm5 square pyramids, and edges with four SeTm5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the thirty-second Se site, Se is bonded in a distorted T-shaped geometry to three Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Mg by Materials Project

MgTm5 is Magnesium-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Tm atoms to form MgTm12 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with six equivalent MgTm12 cuboctahedra, edges with twelve TmTm10Mg2 cuboctahedra, and faces with twenty TmTm10Mg2 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.49 Å) Mg–Tm bond lengths. There are twelve inequivalent Tm sites. In the first Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the second Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the third Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the fourth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.49 Å. In the fifth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are two shorter (3.38 Å) and one longer (3.43 Å) Tm–Tm bond lengths. In the sixth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the seventh Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are one shorter (3.38 Å) and one longer (3.43 Å) Tm–Tm bond lengths. In the eighth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. All Tm–Mg bond lengths are 3.49 Å. There are two shorter (3.43 Å) and three longer (3.49 Å) Tm–Tm bond lengths. In the ninth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. All Tm–Mg bond lengths are 3.49 Å. Both Tm–Tm bond lengths are 3.38 Å. In the tenth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. Both Tm–Mg bond lengths are 3.40 Å. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the eleventh Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm9Mg3 cuboctahedra. Both Tm–Mg bond lengths are 3.40 Å. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the twelfth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNi3Ge2 by Materials Project

TmNi3Ge2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are six inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.05–3.31 Å. There are a spread of Tm–Ge bond distances ranging from 2.88–3.05 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.08–3.30 Å. There are a spread of Tm–Ge bond distances ranging from 2.89–3.02 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to nine Ni and six equivalent Ge atoms. There are six shorter (3.07 Å) and three longer (3.26 Å) Tm–Ni bond lengths. All Tm–Ge bond lengths are 2.97 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to ten Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 2.99–3.31 Å. There are a spread of Tm–Ge bond distances ranging from 2.93–3.00 Å. In the fifth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni and six Ge atoms. There are six shorter (3.18 Å) and six longer (3.22 Å) Tm–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Tm–Ge bond lengths. In the sixth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.07–3.40 Å. All Tm–Ge bond lengths are 2.97 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to four Tm, four Ni, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing NiTm4Ni4Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.60 Å. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are one shorter (2.59 Å) and four longer (2.75 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.36–2.43 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to four Tm, three Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.81 Å. There are a spread of Ni–Ge bond distances ranging from 2.36–2.45 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, three Ni, and four Ge atoms. There are one shorter (2.55 Å) and two longer (2.77 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.31–2.40 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to four Tm, four Ni, and four Ge atoms. There are one shorter (2.64 Å) and two longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.49 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to four Tm, four Ni, and four Ge atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.36–2.49 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.70 Å. There are two shorter (2.37 Å) and two longer (2.47 Å) Ni–Ge bond lengths. In the eighth Ni site, Ni is bonded to four Tm, four Ni, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing NiTm4Ni4Ge4 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Ni–Ge bond lengths. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to five Tm, one Ni, and four Ge atoms. The Ni–Ni bond length is 2.56 Å. There are a spread of Ni–Ge bond distances ranging from 2.36–2.45 Å. In the tenth Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.45 Å. In the eleventh Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. The Ni–Ni bond length is 2.55 Å. There are two shorter (2.39 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the twelfth Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.31–2.40 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Tm and five Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ni atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to four Tm and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm15S22 by Materials Project

Tm15S22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Tm sites. In the first Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Tm–S bond distances ranging from 2.63–2.73 Å. In the second Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.60–2.74 Å. In the third Tm site, Tm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tm–S bond distances ranging from 2.78–2.96 Å. In the fourth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.58–2.75 Å. In the fifth Tm site, Tm is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Tm–S bond distances ranging from 2.77–2.92 Å. In the sixth Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Tm–S bond distances ranging from 2.66–2.86 Å. In the seventh Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four TmS6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. In the eighth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.68 Å) and four longer (2.72 Å) Tm–S bond lengths. There are eleven inequivalent S sites. In the first S site, S is bonded to five Tm atoms to form STm5 square pyramids that share corners with four STm5 square pyramids, corners with two equivalent STm5 trigonal bipyramids, corners with two equivalent STm4 trigonal pyramids, edges with four STm5 square pyramids, and edges with three STm5 trigonal bipyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the third S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with four STm5 trigonal bipyramids, corners with two STm4 trigonal pyramids, edges with six STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the fourth S site, S is bonded to four Tm atoms to form distorted STm4 trigonal pyramids that share corners with two equivalent STm5 square pyramids, corners with four STm5 trigonal bipyramids, corners with five STm4 trigonal pyramids, edges with two equivalent STm5 square pyramids, and edges with three STm5 trigonal bipyramids. In the fifth S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the sixth S site, S is bonded to four Tm atoms to form distorted STm4 trigonal pyramids that share corners with five STm5 trigonal bipyramids, corners with five STm4 trigonal pyramids, edges with three STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the seventh S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with six STm5 trigonal bipyramids, corners with two equivalent STm4 trigonal pyramids, edges with two equivalent STm5 square pyramids, edges with four STm5 trigonal bipyramids, and an edgeedge with one STm4 trigonal pyramid. In the eighth S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with four STm5 square pyramids, corners with two equivalent STm5 trigonal bipyramids, corners with four equivalent STm4 trigonal pyramids, edges with two STm5 square pyramids, edges with six STm5 trigonal bipyramids, and edges with three STm4 trigonal pyramids. In the ninth S site, S is bonded to five Tm atoms to form STm5 square pyramids that share corners with two equivalent STm5 square pyramids, corners with four STm5 trigonal bipyramids, edges with three STm5 square pyramids, edges with three STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the tenth S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with two equivalent STm5 square pyramids, corners with four STm5 trigonal bipyramids, a cornercorner with one STm4 trigonal pyramid, edges with two equivalent STm5 square pyramids, and edges with six STm5 trigonal bipyramids. In the eleventh S site, S is bonded in a 3-coordinate geometry to three Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm11Cd45 by Materials Project

Tm11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Tm–Cd bond distances ranging from 3.14–3.39 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Tm–Cd bond distances ranging from 3.17–3.81 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.37 Å) Tm–Cd bond lengths. In the fourth Tm site, Tm is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Tm–Cd bond distances ranging from 3.25–3.53 Å. In the fifth Tm site, Tm is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Tm–Cd bond distances ranging from 3.15–3.67 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Tm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.13 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Tm and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.36 Å. In the third Cd site, Cd is bonded to three Tm and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdTm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.18 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Tm and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.03 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Tm and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdTm4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.30 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Tm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.30 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Tm and eight Cd atoms. Both Cd–Cd bond lengths are 3.22 Å. In the eighth Cd site, Cd is bonded in a 8-coordinate geometry to three equivalent Tm and eight Cd atoms. There are one shorter (3.02 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Tm and seven Cd atoms. The Cd–Cd bond length is 3.01 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Tm and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to four Tm and seven Cd atoms. All Cd–Tm bond lengths are 3.46 Å. There are one shorter (3.14 Å) and three longer (3.25 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Tm and four Cd atoms. In the thirteenth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Tm and four equivalent Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Tm and seven Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(TmS2)11 by Materials Project

Ce4(TmS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Tm sites. In the first Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Tm–S bond distances ranging from 2.68–2.87 Å. In the second Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. In the third Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four TmS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Tm–S bond distances ranging from 2.64–2.77 Å. In the fourth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 Å. In the fifth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. In the sixth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Tm–S bond lengths are 2.72 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.03 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.45 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 trigonal bipyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with two equivalent SCe3Tm2 trigonal bipyramids, corners with two SCeTm3 trigonal pyramids, an edgeedge with one SCe2Tm3 square pyramid, edges with five SCe2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Tm and one Ce atom. In the fourth S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 square pyramids that share corners with six SCe2Tm3 trigonal bipyramids, corners with two equivalent SCeTm3 trigonal pyramids, edges with four SCe2Tm3 square pyramids, edges with two SCe2Tm3 trigonal bipyramids, and an edgeedge with one SCeTm3 trigonal pyramid. In the fifth S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 square pyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with four SCe3Tm2 trigonal bipyramids, edges with five SCe2Tm3 square pyramids, an edgeedge with one SCe3Tm2 trigonal bipyramid, and edges with two equivalent SCeTm3 trigonal pyramids. In the sixth S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 square pyramids that share corners with four SCe2Tm3 square pyramids, corners with two equivalent SCe3Tm2 trigonal bipyramids, corners with two equivalent SCeTm3 trigonal pyramids, edges with four SCe2Tm3 square pyramids, and edges with three SCe3Tm2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Tm and three Ce atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with six SCe2Tm3 square pyramids, corners with four equivalent STm4 trigonal pyramids, edges with two SCe2Tm3 square pyramids, edges with six SCe2Tm3 trigonal bipyramids, and edges with three SCeTm3 trigonal pyramids. In the eighth S site, S is bonded to three Tm and one Ce atom to form distorted SCeTm3 trigonal pyramids that share corners with four SCe2Tm3 square pyramids, corners with two SCe2Tm3 trigonal bipyramids, corners with five SCeTm3 trigonal pyramids, edges with three SCe2Tm3 square pyramids, and edges with two equivalent SCe3Tm2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the tenth S site, S is bonded to four Tm atoms to form distorted STm4 trigonal pyramids that share corners with five SCe2Tm3 trigonal bipyramids, corners with five SCeTm3 trigonal pyramids, edges with three SCe2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Tm and three Ce atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with four SCe2Tm3 square pyramids, corners with two equivalent SCe2Tm3 trigonal bipyramids, a cornercorner with one SCeTm3 trigonal pyramid, edges with three SCe2Tm3 square pyramids, and edges with five SCe2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm7Mg3Ge8 by Materials Project

Mg3Tm7Ge8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, 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 2.73–3.08 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.70–3.09 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.78–3.04 Å. There are seven 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 2.94–3.23 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 2.93–3.25 Å. In the third 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 2.94–3.24 Å. In the fourth 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 2.95–3.25 Å. In the fifth 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 2.82–3.03 Å. In the sixth 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 2.82–3.02 Å. In the seventh 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 eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to three Mg, four Tm, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Mg, six Tm, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Mg, five Tm, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Tm, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tm, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tm, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tm, and one Ge atom. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Tm, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(TmS2)11 by Materials Project

Pr4(TmS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Tm sites. In the first Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Tm–S bond distances ranging from 2.67–2.86 Å. In the second Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.62–2.75 Å. In the third Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four TmS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. In the fourth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Tm–S bond distances ranging from 2.64–2.75 Å. In the fifth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.63–2.74 Å. In the sixth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.70 Å) and two longer (2.72 Å) Tm–S bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.04 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.41 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 trigonal bipyramids that share corners with two equivalent SPr2Tm3 square pyramids, corners with two equivalent SPr3Tm2 trigonal bipyramids, corners with two SPrTm3 trigonal pyramids, an edgeedge with one SPr2Tm3 square pyramid, edges with five SPr2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Tm and one Pr atom. In the fourth S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 square pyramids that share corners with six SPr2Tm3 trigonal bipyramids, corners with two equivalent SPrTm3 trigonal pyramids, edges with four SPr2Tm3 square pyramids, edges with two SPr2Tm3 trigonal bipyramids, and an edgeedge with one SPrTm3 trigonal pyramid. In the fifth S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 square pyramids that share corners with two equivalent SPr2Tm3 square pyramids, corners with four SPr3Tm2 trigonal bipyramids, edges with five SPr2Tm3 square pyramids, an edgeedge with one SPr3Tm2 trigonal bipyramid, and edges with two equivalent SPrTm3 trigonal pyramids. In the sixth S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 square pyramids that share corners with four SPr2Tm3 square pyramids, corners with two equivalent SPr3Tm2 trigonal bipyramids, corners with two equivalent SPrTm3 trigonal pyramids, edges with four SPr2Tm3 square pyramids, and edges with three SPr3Tm2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Tm and three Pr atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with six SPr2Tm3 square pyramids, corners with four equivalent STm4 trigonal pyramids, edges with two SPr2Tm3 square pyramids, edges with six SPr2Tm3 trigonal bipyramids, and edges with three SPrTm3 trigonal pyramids. In the eighth S site, S is bonded to three Tm and one Pr atom to form SPrTm3 trigonal pyramids that share corners with four SPr2Tm3 square pyramids, corners with two SPr2Tm3 trigonal bipyramids, corners with five SPrTm3 trigonal pyramids, edges with three SPr2Tm3 square pyramids, and edges with two equivalent SPr3Tm2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the tenth S site, S is bonded to four Tm atoms to form distorted STm4 trigonal pyramids that share corners with five SPr2Tm3 trigonal bipyramids, corners with five SPrTm3 trigonal pyramids, edges with three SPr2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Tm and three Pr atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with four SPr2Tm3 square pyramids, corners with two equivalent SPr2Tm3 trigonal bipyramids, a cornercorner with one SPrTm3 trigonal pyramid, edges with three SPr2Tm3 square pyramids, and edges with five SPr2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ge13Pt4 by Materials Project

Tm3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.13–3.21 Å. There are a spread of Tm–Ge bond distances ranging from 3.02–3.54 Å. In the second Tm site, Tm is bonded in a 1-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.19–3.28 Å. There are a spread of Tm–Ge bond distances ranging from 2.96–3.53 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.20–3.26 Å. There are a spread of Tm–Ge bond distances ranging from 2.97–3.54 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.59 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.61 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.60 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.60 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.77–2.94 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two equivalent Pt, and two Ge atoms. There are one shorter (2.53 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to three Tm, two Pt, and three Ge atoms. There are one shorter (2.64 Å) and one longer (2.75 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a distorted pentagonal planar geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.72 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two equivalent Pt, and two Ge atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Tm, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.67 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ni7B2 by Materials Project

Tm3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to two Tm, twelve equivalent Ni, and six B atoms. All Tm–Ni bond lengths are 2.90 Å. All Tm–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tm and six equivalent Ni atoms to form edge-sharing NiTm6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Tm, one Ni, and two B atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Mg by Materials Project

MgTm5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Tm atoms to form distorted MgTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with eighteen TmTm12 cuboctahedra, faces with four equivalent MgTm10Mg2 cuboctahedra, and faces with sixteen TmTm12 cuboctahedra. Both Mg–Mg bond lengths are 3.51 Å. There are a spread of Mg–Tm bond distances ranging from 3.40–3.54 Å. There are five inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Tm atoms to form TmTm12 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with eight equivalent MgTm10Mg2 cuboctahedra, edges with ten TmTm10Mg2 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.40–3.55 Å. In the second Tm site, Tm is bonded to four equivalent Mg and eight Tm atoms to form TmTm8Mg4 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with four equivalent MgTm10Mg2 cuboctahedra, edges with fourteen TmTm12 cuboctahedra, faces with four equivalent MgTm10Mg2 cuboctahedra, and faces with sixteen TmTm12 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.45–3.51 Å. In the third Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with eighteen TmTm12 cuboctahedra, faces with six equivalent MgTm10Mg2 cuboctahedra, and faces with fourteen TmTm12 cuboctahedra. There are four shorter (3.41 Å) and two longer (3.51 Å) Tm–Tm bond lengths. In the fourth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with three equivalent MgTm10Mg2 cuboctahedra, edges with fifteen TmTm12 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. There are two shorter (3.49 Å) and two longer (3.51 Å) Tm–Tm bond lengths. In the fifth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with three equivalent MgTm10Mg2 cuboctahedra, edges with fifteen TmTm10Mg2 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. Both Tm–Tm bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm10In20Co9 by Materials Project

Tm10Co9In20 is beta Plutonium-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 11-coordinate geometry to three Co and ten In atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Tm–Co bond lengths. There are a spread of Tm–In bond distances ranging from 3.14–3.59 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to three Co and nine In atoms. There are two shorter (2.82 Å) and one longer (3.36 Å) Tm–Co bond lengths. There are a spread of Tm–In bond distances ranging from 3.02–3.30 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Co and eight In atoms. All Tm–Co bond lengths are 2.97 Å. There are four shorter (3.18 Å) and four longer (3.28 Å) Tm–In bond lengths. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Co and eight In atoms. All Tm–Co bond lengths are 2.97 Å. There are four shorter (3.21 Å) and four longer (3.32 Å) Tm–In bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.62 Å) and four longer (2.82 Å) Co–In bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to four Tm and six In atoms. There are a spread of Co–In bond distances ranging from 2.62–2.92 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to four Tm and five In atoms. There are a spread of Co–In bond distances ranging from 2.66–2.84 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four Tm, two equivalent Co, and six In atoms. There are a spread of In–In bond distances ranging from 2.94–3.37 Å. In the second In site, In is bonded in a 9-coordinate geometry to six Tm, three Co, and two equivalent In atoms. In the third In site, In is bonded in a 2-coordinate geometry to four Tm, two Co, and six In atoms. There are a spread of In–In bond distances ranging from 2.97–3.12 Å. In the fourth In site, In is bonded in a 11-coordinate geometry to four Tm, three Co, and four In atoms. Both In–In bond lengths are 3.20 Å. In the fifth In site, In is bonded in a 7-coordinate geometry to five Tm, three Co, and five In atoms. Both In–In bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗