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DOE OSTI2020

Materials Data on Tm6CoBi2 by Materials Project

Tm6CoBi2 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 5-coordinate geometry to one Co and four equivalent Bi atoms. The Tm–Co bond length is 3.22 Å. All Tm–Bi bond lengths are 3.26 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Bi atoms. Both Tm–Co bond lengths are 2.78 Å. Both Tm–Bi bond lengths are 3.26 Å. Co is bonded in a 9-coordinate geometry to nine Tm atoms. Bi is bonded in a 9-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4Mn4Sn7 by Materials Project

Tm4Mn4Sn7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to seven Sn atoms to form a mixture of distorted edge, corner, and face-sharing TmSn7 pentagonal bipyramids. There are a spread of Tm–Sn bond distances ranging from 3.05–3.24 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.04–3.33 Å. Mn is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.75–2.83 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to five Tm and four equivalent Mn atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four Tm and four equivalent Mn atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to eight Tm and two equivalent Sn atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to one Tm, four equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Tm3Al4Si8N17O4 by Materials Project

Sr3Tm3Al4Si8N17O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.75 Å. There are a spread of Sr–O bond distances ranging from 2.43–2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sr–N bond distances ranging from 2.34–2.75 Å. There are one shorter (2.45 Å) and one longer (2.88 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sr–N bond distances ranging from 2.49–2.79 Å. There are one shorter (2.45 Å) and two longer (2.55 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.63 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.48–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.37–3.03 Å. There are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six N3- atoms to form distorted TmN6 pentagonal pyramids that share corners with four SiN4 tetrahedra and edges with two SiN4 tetrahedra. There are a spread of Tm–N bond distances ranging from 2.34–2.53 Å. In the second Tm3+ site, Tm3+ is bonded to four N3- and two O2- atoms to form distorted TmN4O2 pentagonal pyramids that share a cornercorner with one AlN3O tetrahedra, corners with four SiN3O tetrahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one AlN3O trigonal pyramid. There are a spread of Tm–N bond distances ranging from 2.29–2.42 Å. There are one shorter (2.27 Å) and one longer (2.47 Å) Tm–O bond lengths. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tm–N bond distances ranging from 2.25–2.93 Å. The Tm–O bond length is 2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Tm–N bond distances ranging from 2.38–2.81 Å. There are one shorter (2.47 Å) and one longer (2.75 Å) Tm–O bond lengths. In the fifth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Tm–N bond distances ranging from 2.28–2.46 Å. There are one shorter (2.35 Å) and one longer (2.56 Å) Tm–O bond lengths. In the sixth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tm–N bond distances ranging from 2.31–2.49 Å. The Tm–O bond length is 2.63 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 3-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.82 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.93 Å. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid and corners with three SiN4 tetrahedra. There is one shorter (1.85 Å) and two longer (1.89 Å) Al–N bond length. The Al–O bond length is 1.83 Å. In the third Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. Both Al–N bond lengths are 1.84 Å. The Al–O bond length is 1.89 Å. In the fourth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O trigonal pyramids that share corners with three SiN3O tetrahedra and an edgeedge with one TmN4O2 pentagonal pyramid. There are a spread of Al–N bond distances ranging from 1.81–2.02 Å. The Al–O bond length is 1.78 Å. In the fifth Al3+ site, Al3+ is bonded in a T-shaped geometry to two N3- and one O2- atom. There is one shorter (1.86 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.89 Å. In the sixth Al3+ site, Al3+ is bonded in a T-shaped geometry to one N3- and two O2- atoms. The Al–N bond length is 1.82 Å. Both Al–O bond lengths are 1.80 Å. In the seventh Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (1.87 Å) and one longer (2.18 Å) Al–N bond lengths. There is one shorter (1.87 Å) and one longer (2.00 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to three N3- and one O2- atom. There are a spread of Al–N bond distances ranging from 1.83–2.60 Å. The Al–O bond length is 1.81 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.77 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.75 Å) and one longer (1.82 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid, a cornercorner with one SiN4 tetrahedra, and corners with two equivalent AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.87 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.88 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN4O2 pentagonal pyramid, a cornercorner with one AlN3O tetrahedra, corners with two SiN3O tetrahedra, a cornercorner with one AlN3O trigonal pyramid, and an edgeedge with one TmN4O2 pentagonal pyramid. There are a spread of Si–N bond distances ranging from 1.71–1.82 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.81 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid, corners with three SiN4 tetrahedra, and an edgeedge with one TmN6 pentagonal pyramid. There are a spread of Si–N bond distances ranging from 1.73–1.80 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.66–1.70 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.99 Å. In the eleventh Si4+ site, Si4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.65–1.69 Å. In the twelfth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.88 Å. The Si–O bond length is 1.77 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two equivalent TmN4O2 pentagonal pyramids, a cornercorner with one SiN4 tetrahedra, and corners with two equivalent AlN3O trigonal pyramids. There are a spread of Si–N bond distances ranging from 1.69–1.92 Å. The Si–O bond length is 1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N3- atoms to form distorted SiN4 tetrahedra that share a cornercorner with one TmN6 pentagonal pyramid, a cornercorner with one SiN4 tetrahedra, and an edgeedge with one TmN6 pentagonal pyramid. There is three shorter (1.70 Å) and one longer (1.80 Å) Si–N bond length. In the fifteenth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Si–N bond distances ranging from 1.72–2.09 Å. The Si–O bond length is 1.75 Å. In the sixteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Tm3+, one Al3+, one Si4+, and one N3- atom. The N–N bond length is 1.67 Å. In the second N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 tetrahedra. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, one Si4+, and one N3- atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+, two Si4+, and one N3- atom. The N–N bond length is 1.59 Å. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Tm3+, two Si4+, and one N3- atom. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted NSrTmSi2 trigonal pyramids that share a cornercorner with one NAlSi2O tetrahedra and an edgeedge with one NSrTmAlSi trigonal pyramid. In the ninth N3- site, N3- is bonded to one Al3+, two Si4+, and one O2- atom to form corner-sharing NAlSi2O tetrahedra. The N–O bond length is 1.51 Å. In the tenth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 trigonal pyramids. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom. In the fourteenth N3- site, N3- is bonded in a 5-coordinate geometry to one Sr2+, one Tm3+, two Al3+, and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, two Tm3+, one Al3+, and one Si4+ atom. In the sixteenth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded to one Sr2+, one Tm3+, and two Si4+ atoms to form distorted corner-sharing NSrTmSi2 tetrahedra. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Si4+ atoms. In the twentieth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twenty-first N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, and two Si4+ atoms. In the twenty-second N3- site, N3- is bonded in a 5-coordinate geometry to one Sr2+, one Tm3+, two Al3+, and one Si4+ atom. In the twenty-third N3- site, N3- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom to form distorted NSrTmAlSi trigonal pyramids that share a cornercorner with one NSrTmSi2 tetrahedra and an edgeedge with one OSrTmAl2 trigonal pyramid. In the twenty-fifth N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one Tm3+, one Al3+, and one Si4+ atom. In the twenty-sixth N3- site, N3- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Th by Materials Project

ThTm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Tm atoms to form ThTm12 cuboctahedra that share corners with four equivalent ThTm12 cuboctahedra, corners with eight equivalent TmTm8Th4 cuboctahedra, edges with eight equivalent ThTm12 cuboctahedra, edges with sixteen equivalent TmTm8Th4 cuboctahedra, faces with four equivalent ThTm12 cuboctahedra, and faces with fourteen TmTm8Th4 cuboctahedra. There are eight shorter (3.52 Å) and four longer (3.54 Å) Th–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Th and eight Tm atoms to form TmTm8Th4 cuboctahedra that share corners with twelve equivalent TmTm8Th4 cuboctahedra, edges with eight equivalent ThTm12 cuboctahedra, edges with sixteen TmTm8Th4 cuboctahedra, faces with four equivalent ThTm12 cuboctahedra, and faces with fourteen TmTm8Th4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.54 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to four equivalent Th and eight equivalent Tm atoms to form TmTm8Th4 cuboctahedra that share corners with four equivalent TmTm8Th4 cuboctahedra, corners with eight equivalent ThTm12 cuboctahedra, edges with twenty-four TmTm8Th4 cuboctahedra, faces with six equivalent ThTm12 cuboctahedra, and faces with twelve TmTm8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Al2 by Materials Project

Tm3Al2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Tm–Al bond lengths are 3.27 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.06 Å) and four longer (3.08 Å) Tm–Al bond lengths. In the third Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.02 Å) and four longer (3.17 Å) Tm–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Tm and two equivalent Al atoms. There are one shorter (2.74 Å) and one longer (2.94 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5SbPt2 by Materials Project

Tm5Pt2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pt and two equivalent Sb atoms to form distorted corner-sharing TmSb2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Tm–Pt bond lengths are 2.96 Å. Both Tm–Sb bond lengths are 3.42 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Sb atoms. There are one shorter (2.89 Å) and two longer (2.95 Å) Tm–Pt bond lengths. Both Tm–Sb bond lengths are 3.25 Å. Pt is bonded in a 8-coordinate geometry to eight Tm atoms. Sb is bonded in a 10-coordinate geometry to ten Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNiAs by Materials Project

TmNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of face and edge-sharing TmNi6As6 cuboctahedra. All Tm–Ni bond lengths are 2.90 Å. All Tm–As bond lengths are 3.05 Å. In the second Tm site, Tm is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of face and edge-sharing TmNi6As6 cuboctahedra. All Tm–Ni bond lengths are 3.11 Å. All Tm–As bond lengths are 2.96 Å. Ni is bonded in a 3-coordinate geometry to six Tm and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. As is bonded in a 3-coordinate geometry to six Tm and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2SnAu2 by Materials Project

Tm2Au2Sn 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 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.94 Å) and four longer (2.99 Å) Tm–Au bond lengths. All Tm–Sn bond lengths are 3.44 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.91 Å) and four longer (3.04 Å) Tm–Au bond lengths. All Tm–Sn bond lengths are 3.49 Å. Au is bonded in a 9-coordinate geometry to six Tm, one Au, and two equivalent Sn atoms. The Au–Au bond length is 2.84 Å. Both Au–Sn bond lengths are 3.09 Å. Sn is bonded to eight Tm and four equivalent Au atoms to form a mixture of face and corner-sharing SnTm8Au4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6FeBi2 by Materials Project

Tm6FeBi2 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 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Tm–Fe bond lengths are 2.80 Å. Both Tm–Bi bond lengths are 3.25 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Tm–Fe bond length is 3.19 Å. All Tm–Bi bond lengths are 3.29 Å. Fe is bonded in a 9-coordinate geometry to nine Tm atoms. Bi is bonded in a 9-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Co17 by Materials Project

Tm2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Tm–Co bond distances ranging from 2.92–3.25 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Tm–Co bond distances ranging from 2.87–3.12 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Tm and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.66 Å. In the second Co site, Co is bonded to two equivalent Tm and ten Co atoms to form CoTm2Co10 cuboctahedra that share corners with twenty-two CoTm2Co10 cuboctahedra, edges with ten CoTm3Co9 cuboctahedra, and faces with eighteen CoTm2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.40 Å) Co–Co bond lengths. In the third Co site, Co is bonded to two Tm and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoTm2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.52 Å. In the fourth Co site, Co is bonded to three Tm and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoTm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2InAu2 by Materials Project

Tm2Au2In 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 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.03 Å) Tm–Au bond lengths. All Tm–In bond lengths are 3.51 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.00 Å) Tm–Au bond lengths. All Tm–In bond lengths are 3.43 Å. Au is bonded in a 8-coordinate geometry to six Tm and two equivalent In atoms. Both Au–In bond lengths are 3.14 Å. In is bonded in a 12-coordinate geometry to eight Tm and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTmN4O15 by Materials Project

RbTmN4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.53 Å. Tm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.51 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb, one Tm, and one N atom. In the second O site, O is bonded in a 3-coordinate geometry to one Rb, one Tm, and one N atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one N atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Rb, one Tm, and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one N atom. In the seventh O site, O is bonded in a water-like geometry to one Tm and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one N atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Rb, one Tm, and one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.33 Å) O–O bond length. In the fourteenth O site, O is bonded in a water-like geometry to one Tm and one O atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Rb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNiP by Materials Project

TmNiP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing TmNi6P6 cuboctahedra. All Tm–Ni bond lengths are 2.95 Å. All Tm–P bond lengths are 2.89 Å. In the second Tm site, Tm is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing TmNi6P6 cuboctahedra. All Tm–Ni bond lengths are 2.88 Å. All Tm–P bond lengths are 2.95 Å. Ni is bonded in a 3-coordinate geometry to six Tm and three equivalent P atoms. All Ni–P bond lengths are 2.23 Å. P is bonded in a 3-coordinate geometry to six Tm and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAl3Ni2 by Materials Project

TmNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Tm–Ni bond lengths are 2.81 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Tm–Ni bond lengths are 3.09 Å. There are six shorter (3.16 Å) and six longer (3.26 Å) Tm–Al bond lengths. Ni is bonded in a 9-coordinate geometry to three Tm and six Al atoms. There are four shorter (2.45 Å) and two longer (2.47 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Ni atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Tm and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5BiPd2 by Materials Project

Tm5Pd2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pd and two equivalent Bi atoms to form distorted corner-sharing TmBi2Pd4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Tm–Pd bond lengths are 2.97 Å. Both Tm–Bi bond lengths are 3.46 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Bi atoms. There are one shorter (2.95 Å) and two longer (2.97 Å) Tm–Pd bond lengths. Both Tm–Bi bond lengths are 3.28 Å. Pd is bonded in a 8-coordinate geometry to eight Tm atoms. Bi is bonded in a 10-coordinate geometry to ten Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5SbPd2 by Materials Project

Tm5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted TmSb2Pd4 octahedra that share corners with six equivalent TmSb2Pd4 octahedra, corners with sixteen equivalent TmSb2Pd3 trigonal bipyramids, and faces with eight equivalent TmSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Tm–Pd bond lengths are 2.96 Å. Both Tm–Sb bond lengths are 3.41 Å. In the second Tm site, Tm is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted TmSb2Pd3 trigonal bipyramids that share corners with four equivalent TmSb2Pd4 octahedra, corners with twelve equivalent TmSb2Pd3 trigonal bipyramids, edges with seven equivalent TmSb2Pd3 trigonal bipyramids, faces with two equivalent TmSb2Pd4 octahedra, and a faceface with one TmSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are one shorter (2.95 Å) and two longer (2.97 Å) Tm–Pd bond lengths. Both Tm–Sb bond lengths are 3.23 Å. Pd is bonded in a 8-coordinate geometry to eight Tm atoms. Sb is bonded in a 10-coordinate geometry to ten Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Mn17C3 by Materials Project

Tm2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Tm–Mn bond lengths. All Tm–C bond lengths are 2.50 Å. In the second Tm site, Tm is bonded in a trigonal planar geometry to three equivalent C atoms. All Tm–C bond lengths are 2.42 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tm and ten Mn atoms to form distorted MnTm2Mn10 cuboctahedra that share corners with four equivalent MnTm2Mn10 cuboctahedra, corners with two equivalent CTm2Mn4 octahedra, faces with six equivalent MnTm2Mn10 cuboctahedra, and faces with four equivalent CTm2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.44–2.63 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.65 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Tm and thirteen Mn atoms. There are one shorter (2.34 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.90 Å. C is bonded to two Tm and four Mn atoms to form CTm2Mn4 octahedra that share corners with two equivalent MnTm2Mn10 cuboctahedra, corners with four equivalent CTm2Mn4 octahedra, and faces with four equivalent MnTm2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZnSn by Materials Project

TmZnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Tm–Zn bond lengths are 2.95 Å. All Tm–Sn bond lengths are 3.37 Å. In the second Tm site, Tm is bonded to six equivalent Zn and six equivalent Sn atoms to form distorted face-sharing TmZn6Sn6 octahedra. All Tm–Zn bond lengths are 3.57 Å. All Tm–Sn bond lengths are 3.11 Å. Zn is bonded in a 10-coordinate geometry to six Tm, one Zn, and three equivalent Sn atoms. The Zn–Zn bond length is 2.78 Å. All Zn–Sn bond lengths are 2.71 Å. Sn is bonded in a 6-coordinate geometry to six Tm and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗