Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Tm”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm9(FeGe)10 by Materials Project

Tm9(FeGe)10 crystallizes in the orthorhombic Immm 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 twelve Fe and two equivalent Ge atoms. There are four shorter (2.98 Å) and eight longer (3.19 Å) Tm–Fe bond lengths. Both Tm–Ge bond lengths are 2.91 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to four equivalent Fe and six Ge atoms. All Tm–Fe bond lengths are 3.13 Å. There are a spread of Tm–Ge bond distances ranging from 2.87–3.21 Å. In the third Tm site, Tm is bonded in a 7-coordinate geometry to five Fe and six Ge atoms. There are one shorter (2.94 Å) and four longer (3.10 Å) Tm–Fe bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.81–3.05 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to four equivalent Fe and seven Ge atoms. There are two shorter (3.08 Å) and two longer (3.25 Å) Tm–Fe bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.91–3.06 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Tm, five Fe, and two equivalent Ge atoms. There are four shorter (2.46 Å) and one longer (2.60 Å) Fe–Fe bond lengths. Both Fe–Ge bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to five Tm, three Fe, and four Ge atoms. There are one shorter (2.60 Å) and one longer (2.76 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.46–2.55 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight Tm and two equivalent Ge atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four Tm and six Fe atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Tm and four equivalent Fe atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Tm and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm10In20Rh9 by Materials Project

Tm10Rh9In20 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 3-coordinate geometry to three Rh and eight In atoms. There are two shorter (3.02 Å) and one longer (3.08 Å) Tm–Rh bond lengths. There are a spread of Tm–In bond distances ranging from 3.21–3.42 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Tm–Rh bond lengths are 3.00 Å. There are four shorter (3.28 Å) and four longer (3.35 Å) Tm–In bond lengths. In the third Tm site, Tm is bonded in a 2-coordinate geometry to two equivalent Rh and five In atoms. Both Tm–Rh bond lengths are 2.91 Å. There are a spread of Tm–In bond distances ranging from 3.10–3.43 Å. In the fourth Tm site, Tm is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Tm–Rh bond lengths are 3.04 Å. There are four shorter (3.30 Å) and four longer (3.42 Å) Tm–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.72 Å) and four longer (2.87 Å) Rh–In bond lengths. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three Tm and six In atoms. There are a spread of Rh–In bond distances ranging from 2.71–2.93 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four Tm and five In atoms. There are a spread of Rh–In bond distances ranging from 2.78–2.88 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to four Tm, three Rh, and four In atoms. There are two shorter (3.07 Å) and two longer (3.32 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Rh atoms. In the third In site, In is bonded in a 2-coordinate geometry to two Rh and three In atoms. The In–In bond length is 3.24 Å. In the fourth In site, In is bonded in a 3-coordinate geometry to five Tm, three Rh, and five In atoms. Both In–In bond lengths are 3.20 Å. In the fifth In site, In is bonded in a 9-coordinate geometry to six Tm and three Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmGePd by Materials Project

TmPdGe crystallizes in the orthorhombic Imm2 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 six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.11 Å) Tm–Pd bond lengths. There are four shorter (3.07 Å) and two longer (3.18 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tm–Pd bond distances ranging from 2.92–3.21 Å. There are a spread of Tm–Ge bond distances ranging from 3.03–3.26 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.18 Å) and four longer (3.24 Å) Tm–Pd bond lengths. There are two shorter (2.96 Å) and four longer (3.00 Å) Tm–Ge bond lengths. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tm–Pd bond distances ranging from 3.04–3.11 Å. There are a spread of Tm–Ge bond distances ranging from 3.07–3.25 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Tm, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.01 Å. There are two shorter (2.55 Å) and one longer (2.57 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.87 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.73 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tm and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tm and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Tm, three Pd, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4Ga21Ni10 by Materials Project

Tm4Ni10Ga21 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 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.03 Å) and two longer (3.08 Å) Tm–Ni bond lengths. There are a spread of Tm–Ga bond distances ranging from 2.86–3.43 Å. In the second Tm site, Tm is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.03 Å) and two longer (3.12 Å) Tm–Ni bond lengths. There are a spread of Tm–Ga bond distances ranging from 2.91–3.21 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tm, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.77 Å. There are a spread of Ni–Ga bond distances ranging from 2.47–2.56 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tm, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.41–2.56 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tm and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.82 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.38–2.59 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Tm, three Ni, and two Ga atoms. There are one shorter (2.61 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Tm, four Ni, and five Ga atoms. There are two shorter (2.86 Å) and three longer (2.89 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Tm, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–3.04 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Tm, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Tm, three Ni, and two Ga atoms. There are one shorter (2.70 Å) and one longer (2.83 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Tm, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to one Tm, four Ni, and five Ga atoms. There are two shorter (2.76 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Tm, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.92 Å. In the ninth Ga site, Ga is bonded in a 5-coordinate geometry to two Tm, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Tm, four Ni, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5S7 by Materials Project

Tm5S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with five TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Tm–S bond distances ranging from 2.65–2.79 Å. In the second Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with five TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Tm–S bond distances ranging from 2.65–2.79 Å. In the third Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with two TmS6 octahedra, corners with four TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Tm–S bond distances ranging from 2.64–2.71 Å. In the fourth Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Tm–S bond distances ranging from 2.72–2.91 Å. In the fifth Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Tm–S bond distances ranging from 2.71–2.92 Å. There are seven inequivalent S sites. In the first S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with six STm5 trigonal bipyramids, edges with two equivalent STm4 tetrahedra, and edges with six STm5 trigonal bipyramids. In the second S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with six STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with six STm5 trigonal bipyramids. In the third S site, S is bonded to four Tm atoms to form distorted STm4 tetrahedra that share corners with two equivalent STm4 tetrahedra, corners with nine STm5 trigonal bipyramids, and edges with four STm5 trigonal bipyramids. In the fourth S site, S is bonded in a distorted rectangular see-saw-like geometry to four Tm atoms. In the fifth S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share a cornercorner with one STm4 tetrahedra, corners with four STm5 trigonal bipyramids, and edges with five STm5 trigonal bipyramids. In the sixth S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm5 trigonal bipyramids. In the seventh S site, S is bonded in a square co-planar geometry to four Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4Fe34C3 by Materials Project

Tm4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Tm–Fe bond distances ranging from 3.01–3.35 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Tm–C bond lengths. In the second Tm site, Tm is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Tm–Fe bond distances ranging from 2.98–3.30 Å. The Tm–C bond length is 2.50 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. The Fe–C bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to three equivalent Tm and nine Fe atoms to form FeTm3Fe9 cuboctahedra that share corners with thirteen FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with seven FeTm3Fe9 cuboctahedra, faces with ten FeTm3Fe9 cuboctahedra, and a faceface with one CTm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the fifth Fe site, Fe is bonded to three equivalent Tm and nine Fe atoms to form FeTm3Fe9 cuboctahedra that share corners with ten FeTm3Fe9 cuboctahedra, corners with four CTm2Fe4 octahedra, edges with four FeTm3Fe9 cuboctahedra, faces with five FeTm3Fe9 cuboctahedra, and faces with two CTm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.67 Å. In the sixth Fe site, Fe is bonded to three equivalent Tm and nine Fe atoms to form FeTm3Fe9 cuboctahedra that share corners with thirteen FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with six FeTm3Fe9 cuboctahedra, faces with ten FeTm3Fe9 cuboctahedra, and a faceface with one CTm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.78 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.76 Å. In the ninth Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with eight FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with two equivalent FeTm3Fe9 cuboctahedra, faces with six FeTm3Fe9 cuboctahedra, and faces with two equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with eight FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with six FeTm3Fe9 cuboctahedra, and faces with ten FeTm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.42 Å) and two longer (2.43 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with ten FeTm3Fe9 cuboctahedra, a cornercorner with one CTm2Fe4 octahedra, edges with four FeTm3Fe9 cuboctahedra, faces with eight FeTm3Fe9 cuboctahedra, and faces with two equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.44 Å. In the twelfth Fe site, Fe is bonded to two Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with thirteen FeTm3Fe9 cuboctahedra, edges with three FeTm3Fe9 cuboctahedra, faces with nine FeTm3Fe9 cuboctahedra, and faces with three CTm2Fe4 octahedra. There are one shorter (2.40 Å) and three longer (2.43 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.85 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.46 Å. The Fe–C bond length is 1.85 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm and ten Fe atoms. The Fe–Fe bond length is 2.52 Å. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm and ten Fe atoms. In the eighteenth Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with nine FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with three FeTm3Fe9 cuboctahedra, an edgeedge with one CTm2Fe4 octahedra, and faces with twelve FeTm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are two inequivalent C sites. In the first C site, C is bonded to two Tm and four Fe atoms to form CTm2Fe4 octahedra that share corners with ten FeTm3Fe9 cuboctahedra, a cornercorner with one CTm2Fe4 octahedra, an edgeedge with one FeTm2Fe10 cuboctahedra, and faces with seven FeTm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. In the second C site, C is bonded to two equivalent Tm and four Fe atoms to form CTm2Fe4 octahedra that share corners with six FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, and faces with six FeTm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTm3(SnPd2)4 by Materials Project

Tm3Y(Pd2Sn)4 is Tungsten-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 in a body-centered cubic geometry to eight Pd and six Sn atoms. There are a spread of Tm–Pd bond distances ranging from 2.89–2.94 Å. All Tm–Sn bond lengths are 3.38 Å. In the second Tm site, Tm is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.91 Å) and six longer (2.94 Å) Tm–Pd bond lengths. All Tm–Sn bond lengths are 3.38 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. All Y–Pd bond lengths are 2.94 Å. All Y–Sn bond lengths are 3.39 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. The Pd–Tm bond length is 2.89 Å. All Pd–Y bond lengths are 2.94 Å. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. All Pd–Tm bond lengths are 2.94 Å. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the seventh Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Tm, one Y, and four Sn atoms. There are one shorter (2.89 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the eighth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to six Tm and eight Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to three equivalent Tm, three equivalent Y, and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm8S11 by Materials Project

Tm8S11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with five TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 Å. In the second Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with five TmS6 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of Tm–S bond distances ranging from 2.65–2.78 Å. In the third Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of Tm–S bond distances ranging from 2.72–2.90 Å. In the fourth Tm site, Tm is bonded in a 6-coordinate geometry to eight S atoms. There are a spread of Tm–S bond distances ranging from 2.70–3.38 Å. In the fifth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.66 Å) and four longer (2.70 Å) Tm–S bond lengths. There are six inequivalent S sites. In the first S site, S is bonded in a distorted rectangular see-saw-like geometry to five Tm atoms. In the second S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share a cornercorner with one STm4 tetrahedra, corners with four equivalent STm5 trigonal bipyramids, and edges with five STm5 trigonal bipyramids. In the third S site, S is bonded to five Tm atoms to form a mixture of edge and corner-sharing STm5 trigonal bipyramids. In the fourth S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with two equivalent STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm5 trigonal bipyramids. In the fifth S site, S is bonded to four Tm atoms to form STm4 tetrahedra that share corners with two equivalent STm4 tetrahedra, corners with ten STm5 trigonal bipyramids, and edges with two equivalent STm5 trigonal bipyramids. In the sixth S site, S is bonded in a distorted rectangular see-saw-like geometry to four Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Tm16Zn8Pt4O57 by Materials Project

Ba17Tm16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.10 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.32 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.25 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.97 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.86 Å) and eight longer (2.92 Å) Ba–O bond lengths. There are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent TmO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Tm–O bond distances ranging from 2.20–2.53 Å. In the second Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three TmO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.26–2.38 Å. In the third Tm site, Tm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.46 Å. In the fourth Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one TmO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.26–2.43 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent TmO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two TmO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Zn–O bond distances ranging from 1.96–2.14 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four TmO7 pentagonal bipyramids and edges with two equivalent TmO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.15 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four equivalent Ba, one Tm, and one Pt atom to form OBa4TmPt octahedra that share corners with nine OBa3TmZnPt octahedra, edges with five equivalent OBa4TmPt octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second O site, O is bonded in a 4-coordinate geometry to two Ba, three Tm, and one Zn atom. In the third O site, O is bonded in a 6-coordinate geometry to three Ba, two Tm, and one Pt atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Ba, three Tm, and one Zn atom. In the fifth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa5Zn octahedra, edges with eight OBa5Zn octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the sixth O site, O is bonded to three Ba, one Tm, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 46–58°. In the seventh O site, O is bonded to two Ba, three Tm, and one Zn atom to form distorted OBa2Tm3Zn octahedra that share corners with ten OBa5Zn octahedra, edges with two equivalent OBa2Tm3Zn octahedra, and faces with four OBa2Tm4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the eighth O site, O is bonded to four Ba, one Tm, and one Pt atom to form distorted OBa4TmPt octahedra that share corners with eight OBa4TmPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the ninth O site, O is bonded to four Ba, one Tm, and one Zn atom to form distorted OBa4TmZn octahedra that share corners with nine OBa3TmZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Tm3Zn octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Tm atoms to form OBa2Tm4 octahedra that share corners with ten OBa2Tm4 octahedra and faces with eight equivalent OBa2Tm3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4MgCo by Materials Project

MgTm4Co crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tm atoms to form a mixture of face and corner-sharing MgTm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.00 Å. There are a spread of Mg–Tm bond distances ranging from 3.23–3.47 Å. There are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Tm, and three equivalent Co atoms. All Tm–Tm bond lengths are 3.41 Å. All Tm–Co bond lengths are 2.73 Å. In the second Tm site, Tm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Tm, and two equivalent Co atoms. All Tm–Tm bond lengths are 3.54 Å. Both Tm–Co bond lengths are 2.73 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Tm, and two equivalent Co atoms. All Tm–Tm bond lengths are 3.54 Å. Both Tm–Co bond lengths are 3.41 Å. Co is bonded in a 6-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNiSn2 by Materials Project

TmNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Tm–Ni bond distances ranging from 3.25–3.50 Å. There are a spread of Tm–Sn bond distances ranging from 3.08–3.17 Å. In the second Tm site, Tm is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Tm–Ni bond lengths are 3.02 Å. There are a spread of Tm–Sn bond distances ranging from 3.13–3.49 Å. In the third Tm site, Tm is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.12 Å) and two longer (3.19 Å) Tm–Ni bond lengths. There are a spread of Tm–Sn bond distances ranging from 3.11–3.56 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Tm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.74 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Tm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.48–2.78 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four Tm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tm, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Tm and two Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Tm and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Tm, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Tm and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4MgNi by Materials Project

Tm4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tm atoms to form a mixture of face and corner-sharing MgTm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Tm bond distances ranging from 3.23–3.48 Å. There are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Tm, and three equivalent Ni atoms. All Tm–Tm bond lengths are 3.45 Å. All Tm–Ni bond lengths are 2.75 Å. In the second Tm site, Tm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Tm, and two equivalent Ni atoms. All Tm–Tm bond lengths are 3.56 Å. Both Tm–Ni bond lengths are 2.76 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Tm, and two equivalent Ni atoms. All Tm–Tm bond lengths are 3.51 Å. Both Tm–Ni bond lengths are 3.44 Å. Ni is bonded in a 6-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4MgRh by Materials Project

MgTm4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tm atoms to form a mixture of face and corner-sharing MgTm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Tm bond distances ranging from 3.27–3.51 Å. There are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Tm, and three equivalent Rh atoms. All Tm–Tm bond lengths are 3.48 Å. All Tm–Rh bond lengths are 2.79 Å. In the second Tm site, Tm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Tm, and two equivalent Rh atoms. All Tm–Tm bond lengths are 3.60 Å. Both Tm–Rh bond lengths are 2.79 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Tm, and two equivalent Rh atoms. All Tm–Tm bond lengths are 3.57 Å. Both Tm–Rh bond lengths are 3.48 Å. Rh is bonded in a 6-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm7Cl15 by Materials Project

Tm7Cl15 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 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.64–3.17 Å. In the second Tm site, Tm is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.66–2.87 Å. In the third Tm site, Tm is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.61–2.91 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.59–3.18 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal planar geometry to three Tm atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Tm atoms. In the third Cl site, Cl is bonded to four Tm atoms to form a mixture of distorted edge and corner-sharing ClTm4 tetrahedra. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Tm atoms. In the fifth Cl site, Cl is bonded in a 4-coordinate geometry to four Tm atoms. In the sixth Cl site, Cl is bonded to four Tm atoms to form distorted edge-sharing ClTm4 trigonal pyramids. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Tm atoms. In the eighth Cl site, Cl is bonded in a 3-coordinate geometry to three Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4Co3 by Materials Project

Tm4Co3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Tm–Co bond distances ranging from 2.83–2.98 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Tm–Co bond distances ranging from 2.83–2.98 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Tm–Co bond distances ranging from 2.73–3.00 Å. In the fourth Tm site, Tm is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Tm–Co bond distances ranging from 2.74–3.00 Å. In the fifth Tm site, Tm is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Tm–Co bond distances ranging from 2.74–3.00 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Tm and three Co atoms. All Co–Co bond lengths are 2.31 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. There are one shorter (2.97 Å) and one longer (2.98 Å) Co–Tm bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. In the fourth Co site, Co is bonded in a 6-coordinate geometry to six Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAlNi by Materials Project

Tm(NiAl) crystallizes in the orthorhombic Amm2 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 Tm, five Ni, and seven Al atoms. There are two shorter (3.21 Å) and one longer (3.23 Å) Tm–Tm bond lengths. There are three shorter (2.90 Å) and two longer (3.19 Å) Tm–Ni bond lengths. There are a spread of Tm–Al bond distances ranging from 3.09–3.18 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Ni, and five Al atoms. The Tm–Tm bond length is 2.97 Å. There are a spread of Tm–Ni bond distances ranging from 3.01–3.11 Å. There are a spread of Tm–Al bond distances ranging from 3.01–3.15 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tm and six Al atoms to form NiTm6Al6 cuboctahedra that share corners with four equivalent AlTm6Al2Ni4 cuboctahedra, corners with fourteen NiTm6Al6 cuboctahedra, edges with six NiTm6Al6 cuboctahedra, faces with four equivalent NiTm6Al2Ni4 cuboctahedra, and faces with fourteen AlTm6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.60–2.68 Å. In the second Ni site, Ni is bonded to six Tm, four Ni, and two equivalent Al atoms to form distorted NiTm6Al2Ni4 cuboctahedra that share corners with eight NiTm6Al6 cuboctahedra, corners with ten AlTm6Al2Ni4 cuboctahedra, edges with two equivalent NiTm6Al2Ni4 cuboctahedra, edges with four equivalent AlTm6Al4Ni2 cuboctahedra, faces with eight AlTm6Al2Ni4 cuboctahedra, and faces with ten NiTm6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.61–2.73 Å. Both Ni–Al bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to six Tm, four equivalent Ni, and two equivalent Al atoms to form distorted NiTm6Al2Ni4 cuboctahedra that share corners with six NiTm6Al6 cuboctahedra, corners with twelve AlTm6Al2Ni4 cuboctahedra, edges with six NiTm6Al6 cuboctahedra, faces with eight equivalent NiTm6Al2Ni4 cuboctahedra, and faces with ten AlTm6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tm, four Ni, and two equivalent Al atoms to form distorted AlTm6Al2Ni4 cuboctahedra that share corners with four equivalent AlTm6Al4Ni2 cuboctahedra, corners with eight NiTm6Al6 cuboctahedra, edges with six equivalent AlTm6Al2Ni4 cuboctahedra, faces with eight AlTm6Al2Ni4 cuboctahedra, and faces with twelve NiTm6Al6 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to six Tm, two equivalent Ni, and four Al atoms to form distorted AlTm6Al4Ni2 cuboctahedra that share corners with eight AlTm6Al2Ni4 cuboctahedra, corners with ten NiTm6Al2Ni4 cuboctahedra, edges with two equivalent AlTm6Al4Ni2 cuboctahedra, edges with four equivalent NiTm6Al2Ni4 cuboctahedra, faces with eight NiTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Ni4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.72 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Co7B3 by Materials Project

Tm2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Tm–Co bond lengths are 2.88 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to two equivalent Tm, twelve equivalent Co, and six equivalent B atoms. Both Tm–Tm bond lengths are 3.07 Å. All Tm–Co bond lengths are 2.90 Å. All Tm–B bond lengths are 2.88 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to one Tm, twelve Co, and six equivalent B atoms. There are six shorter (2.85 Å) and six longer (2.96 Å) Tm–Co bond lengths. All Tm–B bond lengths are 2.89 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Tm, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a distorted square co-planar geometry to four Tm and four B atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Co–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 Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNi2 by Materials Project

TmNi2 is Cubic Laves 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 12-coordinate geometry to twelve equivalent Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the fifth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are two shorter (2.94 Å) and ten longer (2.95 Å) Tm–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are four shorter (2.51 Å) and one longer (2.52 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are one shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗