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DOE OSTI2020

Materials Data on Tm6Co2Sn by Materials Project

Tm6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted rectangular see-saw-like geometry to two Co and two Sn atoms. There are one shorter (2.67 Å) and one longer (3.10 Å) Tm–Co bond lengths. There are one shorter (3.06 Å) and one longer (3.29 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.90 Å) and one longer (3.09 Å) Tm–Co bond lengths. There are one shorter (3.17 Å) and one longer (3.59 Å) Tm–Sn bond lengths. In the third Tm site, Tm is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.70 Å) and two longer (2.85 Å) Tm–Co bond lengths. The Tm–Sn bond length is 3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Tm atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.25 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Tm atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm12Co5Bi by Materials Project

Tm12Co5Bi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 5-coordinate geometry to four Co and one Bi atom. There are a spread of Tm–Co bond distances ranging from 2.84–3.19 Å. The Tm–Bi bond length is 3.56 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.65 Å) and two longer (2.82 Å) Tm–Co bond lengths. The Tm–Bi bond length is 3.41 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are a spread of Tm–Co bond distances ranging from 2.65–3.31 Å. The Tm–Bi bond length is 3.36 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.32 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.19 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Tm atoms. Bi is bonded in a cuboctahedral geometry to twelve Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm10Ti6O27 by Materials Project

Tm10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen 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 2.20–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted edge-sharing TmO7 hexagonal pyramids. There are a spread of Tm–O bond distances ranging from 2.17–2.48 Å. In the third 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 2.22–2.71 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 2.10–2.39 Å. In the fifth 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 2.13–2.52 Å. In the sixth 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 2.16–2.84 Å. In the seventh Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra and an edgeedge with one TmO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. In the eighth 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 2.12–2.33 Å. In the ninth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.14–2.81 Å. In the tenth 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 2.13–2.43 Å. In the eleventh 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 2.20–2.53 Å. In the twelfth 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 2.19–2.58 Å. In the thirteenth 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 2.17–2.62 Å. In the fourteenth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.80 Å. In the fifteenth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.56 Å. In the sixteenth 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 2.14–2.41 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and a cornercorner with one TmO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Ti–O bond distances ranging from 1.85–2.35 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.37 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with fourteen OTm3Ti tetrahedra and an edgeedge with one OTm2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OTm3Ti tetrahedra. In the third O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted OTm3Ti tetrahedra that share corners with nine OTm4 tetrahedra and edges with two OTm2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form corner-sharing OTm3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OTm3Ti tetrahedra. In the eighth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. 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 three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with seven OTm3Ti tetrahedra, an edgeedge with one OTm4 tetrahedra, and an edgeedge with one OTm2Ti2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with five OTm4 tetrahedra and edges with five OTm3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with nine OTm3Ti tetrahedra, an edgeedge with one OTm4 tetrahedra, and an edgeedge with one OTm2Ti2 trigonal pyramid. In the twentieth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with eight OTm4 tetrahedra and a cornercorner with one OTm2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with five OTm3Ti tetrahedra and an edgeedge with one OTm4 tetrahedra. 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 in a 3-coordinate geometry to two Tm3+ and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with six OTm4 tetrahedra and an edgeedge with one OTm3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with four OTm4 tetrahedra and edges with three OTm2Ti2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to one Tm3+ and two equivalent Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with five OTm3Ti tetrahedra and an edgeedge with one OTm4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Tm3+ atoms to form corner-sharing OTm4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Zr3(Ni4As3)4 by Materials Project

Tm5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m 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 ten Ni and six As atoms. There are a spread of Tm–Ni bond distances ranging from 3.02–3.33 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Tm–As bond lengths. In the second Tm site, Tm is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are six shorter (3.20 Å) and three longer (3.24 Å) Tm–Ni bond lengths. All Tm–As bond lengths are 2.96 Å. Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.82–2.97 Å. There are one shorter (2.65 Å) and four longer (2.78 Å) Zr–As bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Zr, and four As atoms. There are two shorter (2.33 Å) and two longer (2.43 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.33–2.42 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.51 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Tm and three equivalent As atoms. All Ni–As bond lengths are 2.25 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Tm, one Zr, and six Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Tm and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Tm, two equivalent Zr, and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Al2Fe15 by Materials Project

Tm2Fe15Al2 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 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.91–3.25 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Al atoms. There are a spread of Tm–Fe bond distances ranging from 2.94–3.20 Å. Both Tm–Al bond lengths are 2.96 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three Tm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeTm3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. The Fe–Al bond length is 2.61 Å. In the second Fe site, Fe is bonded to three Tm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeTm3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–Al bond length is 2.61 Å. In the third Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-two FeTm3AlFe8 cuboctahedra, edges with ten FeTm2Al2Fe8 cuboctahedra, and faces with eighteen FeTm3AlFe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeTm2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.55 Å. In the fifth Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.52 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.79 Å. In the sixth Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.81 Å. In the seventh Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. Both Fe–Al bond lengths are 2.78 Å. Al is bonded in a 6-coordinate geometry to one Tm, twelve Fe, and one Al atom. The Al–Al bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2B6Rh by Materials Project

Tm2RhB6 crystallizes in the orthorhombic Pbam 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 three equivalent Rh and fourteen B atoms. There are a spread of Tm–Rh bond distances ranging from 3.05–3.16 Å. There are a spread of Tm–B bond distances ranging from 2.71–2.79 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to two equivalent Rh and twelve B atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Tm–Rh bond lengths. There are a spread of Tm–B bond distances ranging from 2.58–2.61 Å. Rh is bonded in a 12-coordinate geometry to five Tm and ten B atoms. There are a spread of Rh–B bond distances ranging from 2.34–2.40 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Tm and three B atoms. There are a spread of B–B bond distances ranging from 1.77–2.12 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Tm, two equivalent Rh, and three B atoms. There is one shorter (1.74 Å) and one longer (1.82 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Tm, two equivalent Rh, and three B atoms. There is two shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four Tm, two equivalent Rh, and three B atoms. The B–B bond length is 1.81 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Tm, two equivalent Rh, and three B atoms. The B–B bond length is 1.83 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Tm, two equivalent Rh, and three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTm3 by Materials Project

Tm3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to eight Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.47–3.61 Å. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve equivalent TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. In the third Tm site, Tm is bonded to eight equivalent Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve equivalent TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. Y is bonded to twelve Tm atoms to form YTm12 cuboctahedra that share corners with six equivalent YTm12 cuboctahedra, corners with twelve TmY4Tm8 cuboctahedra, edges with eighteen TmY4Tm8 cuboctahedra, faces with eight equivalent YTm12 cuboctahedra, and faces with twelve TmY4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5P12Ir19 by Materials Project

Tm5Ir19P12 crystallizes in the trigonal P31m 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 nine Ir and six equivalent P atoms. There are six shorter (3.09 Å) and three longer (3.22 Å) Tm–Ir bond lengths. All Tm–P bond lengths are 2.97 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tm–Ir bond distances ranging from 3.07–3.42 Å. There are two shorter (2.95 Å) and four longer (3.04 Å) Tm–P bond lengths. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Tm, six Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.02 Å. There are two shorter (2.37 Å) and two longer (2.40 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent P atoms. All Ir–P bond lengths are 2.25 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.82–3.02 Å. There are a spread of Ir–P bond distances ranging from 2.35–2.46 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.83–2.95 Å. There are a spread of Ir–P bond distances ranging from 2.26–2.63 Å. In the fifth Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–P bond distances ranging from 2.29–2.86 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Tm and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Tm by Materials Project

TmNd2 is beta-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six equivalent Tm and six Nd atoms to form TmNd6Tm6 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with twelve NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with twelve NdNd9Tm3 cuboctahedra, faces with six equivalent TmNd6Tm6 cuboctahedra, and faces with fourteen NdNd9Tm3 cuboctahedra. All Tm–Tm bond lengths are 3.61 Å. All Tm–Nd bond lengths are 3.56 Å. In the second Tm site, Tm is bonded to six equivalent Tm and six Nd atoms to form TmNd6Tm6 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with seventeen NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with ten NdNd9Tm3 cuboctahedra, faces with six equivalent TmNd6Tm6 cuboctahedra, and faces with seventeen NdNd9Tm3 cuboctahedra. All Tm–Tm bond lengths are 3.61 Å. All Tm–Nd bond lengths are 3.56 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to three equivalent Tm and nine equivalent Nd atoms to form NdNd9Tm3 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with nine equivalent NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with fifteen equivalent NdNd9Tm3 cuboctahedra, faces with seven equivalent TmNd6Tm6 cuboctahedra, and faces with twelve equivalent NdNd9Tm3 cuboctahedra. There are six shorter (3.61 Å) and three longer (3.77 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to three equivalent Tm and nine Nd atoms to form NdNd9Tm3 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with fourteen NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with thirteen NdNd9Tm3 cuboctahedra, faces with seven TmNd6Tm6 cuboctahedra, and faces with fifteen NdNd9Tm3 cuboctahedra. There are six shorter (3.61 Å) and three longer (3.77 Å) Nd–Nd bond lengths. In the third Nd site, Nd is bonded to three equivalent Tm and thirteen Nd atoms to form NdNd13Tm3 cuboctahedra that share corners with eleven TmNd6Tm6 cuboctahedra, corners with fourteen NdNd9Tm3 cuboctahedra, edges with four equivalent TmNd6Tm6 cuboctahedra, edges with seventeen NdNd9Tm3 cuboctahedra, faces with ten TmNd6Tm6 cuboctahedra, and faces with twenty-five NdNd9Tm3 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.61–7.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4In(NiGe2)2 by Materials Project

Tm4In(NiGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to one Ni, two equivalent In, and five Ge atoms. The Tm–Ni bond length is 2.98 Å. Both Tm–In bond lengths are 3.32 Å. There are a spread of Tm–Ge bond distances ranging from 2.88–3.02 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Ni, two equivalent In, and seven Ge atoms. All Tm–Ni bond lengths are 3.00 Å. Both Tm–In bond lengths are 3.37 Å. There are a spread of Tm–Ge bond distances ranging from 2.94–3.32 Å. Ni is bonded in a 10-coordinate geometry to four Tm and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.54 Å. In is bonded to eight Tm and four Ge atoms to form face-sharing InTm8Ge4 cuboctahedra. There are two shorter (2.85 Å) and two longer (3.06 Å) In–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tm, three equivalent Ni, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Sb3 by Materials Project

Tm5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Tm–Sb bond distances ranging from 2.98–3.47 Å. In the second Tm site, Tm is bonded to five Sb atoms to form distorted edge-sharing TmSb5 square pyramids. There are a spread of Tm–Sb bond distances ranging from 3.07–3.13 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.02–3.43 Å. In the fourth Tm site, Tm is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Tm–Sb bond distances ranging from 2.97–3.27 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Tm atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Fe14C by Materials Project

Tm2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Tm–Fe bond distances ranging from 2.99–3.34 Å. The Tm–C bond length is 2.81 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.94–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two Tm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.77 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two Tm, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. The Fe–C bond length is 1.97 Å. In the third Fe site, Fe is bonded to two Tm and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.56 Å. In the fourth Fe site, Fe is bonded to four Tm and eight Fe atoms to form a mixture of distorted face and corner-sharing FeTm4Fe8 cuboctahedra. In the fifth Fe site, Fe is bonded to three Tm and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTm3Fe9 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Tm, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 6-coordinate geometry to one Tm and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4InRh by Materials Project

Tm4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Tm–Rh bond lengths are 3.43 Å. Both Tm–In bond lengths are 3.19 Å. In the second Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Tm–Rh bond lengths are 2.80 Å. All Tm–In bond lengths are 3.40 Å. In the third Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Tm–Rh bond lengths are 2.79 Å. Both Tm–In bond lengths are 3.46 Å. Rh is bonded in a 6-coordinate geometry to nine Tm atoms. In is bonded in a 12-coordinate geometry to nine Tm and three equivalent In atoms. All In–In bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Fe14B by Materials Project

Tm2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tm–Fe bond distances ranging from 3.02–3.35 Å. The Tm–B bond length is 2.85 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.97–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Tm and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeTm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.63 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Tm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Tm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Tm, seven Fe, and one B atom. The Fe–Fe bond length is 2.52 Å. The Fe–B bond length is 2.05 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Tm, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.06 Å. In the sixth Fe site, Fe is bonded to four Tm and eight Fe atoms to form a mixture of distorted corner and face-sharing FeTm4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Tm and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4CdPt by Materials Project

Tm4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Tm–Pt bond lengths are 2.82 Å. All Tm–Cd bond lengths are 3.34 Å. In the second Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Tm–Pt bond lengths are 2.80 Å. Both Tm–Cd bond lengths are 3.46 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Tm–Pt bond lengths are 3.47 Å. Both Tm–Cd bond lengths are 3.21 Å. Pt is bonded in a 6-coordinate geometry to nine Tm atoms. Cd is bonded to nine Tm and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4CdPd by Materials Project

Tm4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Tm–Pd bond lengths are 2.84 Å. All Tm–Cd bond lengths are 3.31 Å. In the second Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Tm–Pd bond lengths are 2.83 Å. Both Tm–Cd bond lengths are 3.47 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Tm–Pd bond lengths are 3.49 Å. Both Tm–Cd bond lengths are 3.20 Å. Pd is bonded in a 6-coordinate geometry to nine Tm atoms. Cd is bonded to nine Tm and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdTm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm12Al7Si by Materials Project

Tm12Al7Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Tm–Al bond distances ranging from 2.93–3.66 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to five Al and one Si atom. There are a spread of Tm–Al bond distances ranging from 2.98–3.26 Å. The Tm–Si bond length is 2.96 Å. In the third Tm site, Tm is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Tm–Al bond distances ranging from 3.06–3.42 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Tm atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to nine Tm and one Al atom. The Al–Al bond length is 2.74 Å. Si is bonded in a 8-coordinate geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Ga3 by Materials Project

Tm5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.96–3.14 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.00–3.18 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.00–3.22 Å. In the fourth Tm site, Tm is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.01–3.10 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Tm and one Ga atom. The Ga–Ga bond length is 2.91 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Tm atoms.

36 MATERIALS SCIENCE↗