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DOE OSTI2020

Materials Data on TmB2Rh3 by Materials Project

TmRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to two equivalent Tm, twelve equivalent Rh, and six equivalent B atoms. Both Tm–Tm bond lengths are 3.12 Å. All Tm–Rh bond lengths are 3.12 Å. All Tm–B bond lengths are 3.12 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Tm and four equivalent B atoms. All Rh–B bond lengths are 2.21 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMg2 by Materials Project

TmMg2 is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Tm atoms to form a mixture of edge, face, and corner-sharing MgTm6Mg6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Tm bond lengths are 3.50 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Tm atoms to form a mixture of edge, face, and corner-sharing MgTm6Mg6 cuboctahedra. All Mg–Mg bond lengths are 2.98 Å. There are a spread of Mg–Tm bond distances ranging from 3.49–3.51 Å. Tm is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Tm atoms. There are three shorter (3.65 Å) and one longer (3.67 Å) Tm–Tm bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Ga3 by Materials Project

Tm5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Tm–Ga bond lengths are 3.06 Å. In the second Tm site, Tm is bonded in a 3-coordinate geometry to five equivalent Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.95–3.50 Å. Ga is bonded in a 9-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSe2NO11 by Materials Project

TmNSe2O9O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one TmNSe2O9 sheet oriented in the (0, 0, 1) direction. In the TmNSe2O9 sheet, Tm is bonded to six O atoms to form TmO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.17–2.27 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.56 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Se–O bond distances ranging from 1.67–1.99 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Se–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a water-like geometry to one Se and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Tm and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Tm and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the eighth O site, O is bonded in a water-like geometry to one N and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAl4Ni by Materials Project

TmNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Tm–Ni bond lengths are 3.07 Å. There are a spread of Tm–Al bond distances ranging from 2.97–3.40 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Tm and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to four equivalent Tm and six Al atoms. There are four shorter (2.85 Å) and two longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Tm, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm, three equivalent Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTm(Ge2Ir)2 by Materials Project

TmLa(IrGe2)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. There are two shorter (3.23 Å) and four longer (3.27 Å) Tm–Ir bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.97–3.49 Å. La is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All La–Ir bond lengths are 3.26 Å. There are a spread of La–Ge bond distances ranging from 3.32–3.44 Å. Ir is bonded in a 10-coordinate geometry to three equivalent Tm, two equivalent La, and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.49–2.60 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three equivalent Tm, one La, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to one Tm, four equivalent La, and two equivalent Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm, four equivalent La, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMn2 by Materials Project

TmMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to four equivalent Tm and twelve Mn atoms. There are one shorter (3.04 Å) and three longer (3.21 Å) Tm–Tm bond lengths. There are a spread of Tm–Mn bond distances ranging from 2.91–3.10 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Tm and six equivalent Mn atoms to form a mixture of edge, face, and corner-sharing MnTm6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.53 Å. In the second Mn site, Mn is bonded to six equivalent Tm and six Mn atoms to form a mixture of edge, face, and corner-sharing MnTm6Mn6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.68 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Mn3Ga2Si by Materials Project

Tm3Mn3Ga2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to six equivalent Mn, four equivalent Ga, and one Si atom. There are four shorter (3.13 Å) and two longer (3.26 Å) Tm–Mn bond lengths. All Tm–Ga bond lengths are 2.88 Å. The Tm–Si bond length is 2.84 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Tm, two equivalent Mn, two equivalent Ga, and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.70 Å. Both Mn–Ga bond lengths are 2.82 Å. Both Mn–Si bond lengths are 2.48 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Mn 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 seven inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO6 octahedra, a cornercorner with one TmO7 pentagonal bipyramid, and an edgeedge with one TmO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Tm–O bond distances ranging from 2.15–2.39 Å. In the second 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 2.12–2.52 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted corner-sharing TmO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.16–2.37 Å. In the fourth 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 2.13–2.44 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.08–2.73 Å. In the sixth Tm3+ site, Tm3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Tm–O bond distances ranging from 2.10–2.63 Å. In the seventh 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 2.13–2.35 Å. There are five inequivalent Ti4+ sites. In the first 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 1.87–2.24 Å. In the second Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.34 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.46 Å. In the fifth 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 1.92–2.22 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with four OTm2Ti2 tetrahedra and edges with five OTm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with nine OTm3Ti tetrahedra and edges with three OTm2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTm3Ti tetrahedra and edges with two OTm2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with ten OTm3Ti tetrahedra and edges with two equivalent OTm2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted OTm3Ti tetrahedra that share corners with six OTm2Ti2 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with three OTm3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with nine OTm3Ti tetrahedra and edges with two OTm2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with two OTm3Ti tetrahedra, an edgeedge with one OTm3Ti tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with three OTm3Ti tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with six OTm3Ti tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with two equivalent OTm2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with three OTm2Ti2 tetrahedra and edges with two OTm3Ti tetrahedra. In the nineteenth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted OTm3Ti tetrahedra that share corners with five OTm3Ti tetrahedra and edges with three OTm2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Tm11O24 by Materials Project

Tm11Y5O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.31 Å. In the fifth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the sixth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the seventh Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six TmO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five TmO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.29 Å) and three longer (2.30 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five TmO6 octahedra, and edges with six TmO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.29 Å) and four longer (2.30 Å) Y–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the second O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Tm2 trigonal pyramids. In the third O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OYTm3 trigonal pyramids and edges with four OY2Tm2 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the sixth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with twelve OY2Tm2 trigonal pyramids and edges with four OYTm3 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with twelve OY2Tm2 trigonal pyramids and edges with four OYTm3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Tm2 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with twelve OYTm3 trigonal pyramids and edges with four OY2Tm2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNiGe3 by Materials Project

TmNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tm–Ni bond lengths are 3.13 Å. There are a spread of Tm–Ge bond distances ranging from 3.06–3.18 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.27–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tm, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.49 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Ni, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.88 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(SbPd2)4 by Materials Project

Tm3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.03 Å) and four longer (3.20 Å) Tm–Pd bond lengths. There are one shorter (2.97 Å) and four longer (3.32 Å) Tm–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Tm and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Tm and four Sb atoms. There are one shorter (2.71 Å) and three longer (2.91 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Tm and eight Pd atoms to form SbTm4Pd8 cuboctahedra that share corners with four equivalent SbTm4Pd8 cuboctahedra, edges with two equivalent SbTm6 octahedra, and faces with eight equivalent SbTm4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tm atoms to form edge-sharing SbTm6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(In2Co)2 by Materials Project

Tm3(CoIn2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Tm is bonded in a 2-coordinate geometry to three Co and eight In atoms. There are two shorter (2.79 Å) and one longer (3.16 Å) Tm–Co bond lengths. There are a spread of Tm–In bond distances ranging from 3.15–3.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent In atoms. All Co–In bond lengths are 2.70 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to six equivalent Tm and three equivalent In atoms. All Co–In bond lengths are 3.01 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six equivalent Tm, three Co, and one In atom. The In–In bond length is 2.97 Å. In the second In site, In is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmGa4Ni by Materials Project

TmNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Tm–Ni bond lengths are 3.11 Å. There are a spread of Tm–Ga bond distances ranging from 2.88–3.38 Å. 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 2.34–2.51 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Tm and six Ga atoms. There are two shorter (2.82 Å) and four longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to three equivalent Tm, one Ni, and eight Ga atoms. All Ga–Ga bond lengths are 2.99 Å. 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 one shorter (2.62 Å) and two longer (2.92 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMg3 by Materials Project

Mg3Tm is Uranium Silicide structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with twelve equivalent MgTm4Mg8 cuboctahedra, edges with eight equivalent TmMg12 cuboctahedra, faces with four equivalent TmMg12 cuboctahedra, and faces with six equivalent MgTm4Mg8 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.21 Å) Mg–Mg bond lengths. All Mg–Tm bond lengths are 3.51 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Tm atoms. All Mg–Tm bond lengths are 3.20 Å. In the third Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Tm atoms. All Mg–Tm bond lengths are 3.21 Å. Tm is bonded to twelve Mg atoms to form distorted TmMg12 cuboctahedra that share corners with twelve equivalent TmMg12 cuboctahedra, edges with eight equivalent MgTm4Mg8 cuboctahedra, faces with four equivalent MgTm4Mg8 cuboctahedra, and faces with six equivalent TmMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAlNi by Materials Project

Tm(NiAl) crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.82 Å) and one longer (2.88 Å) Tm–Ni bond lengths. There are two shorter (3.05 Å) and four longer (3.14 Å) Tm–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Al atoms. All Ni–Al bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Al atoms. All Ni–Al bond lengths are 2.69 Å. Al is bonded in a 12-coordinate geometry to six equivalent Tm, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Vacancy‐Enabled O3 Phase Stabilization for Manganese‐Rich Layered Sodium Cathodes

Abstract Manganese‐rich layered oxide materials hold great potential as low‐cost and high‐capacity cathodes for Na‐ion batteries. However, they usually form a P2 phase and suffer from fast capacity fade. In this work, an O3 phase sodium cathode has been developed out of a Li and Mn‐rich layered material by leveraging the creation of transition metal (TM) and oxygen vacancies and the electrochemical exchange of Na and Li. The Mn‐rich layered cathode material remains primarily O3 phase during sodiation/desodiation and can have a full sodiation capacity of ca. 220 mAh g −1 . It delivers ca. 160 mAh g −1 specific capacity between 2–3.8 V with >86 % retention over 250 cycles. The TM and oxygen vacancies pre‐formed in the sodiated material enables a reversible migration of TMs from the TM layer to the tetrahedral sites in the Na layer upon de‐sodiation and sodiation. The migration creates metastable states, leading to increased kinetic barrier that prohibits a complete O3‐P3 phase transition.

Xiao, Biwei↗