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DOE OSTI2020

Materials Data on TmTc2 by Materials Project

TmTc2 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 twelve Tc atoms. There are a spread of Tm–Tc bond distances ranging from 3.13–3.15 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Tm and six equivalent Tc atoms to form a mixture of corner, edge, and face-sharing TcTm6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.72 Å. In the second Tc site, Tc is bonded to six equivalent Tm and six Tc atoms to form a mixture of corner, edge, and face-sharing TcTm6Tc6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.76 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTmI3 by Materials Project

RbTmI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Rb–I bond distances ranging from 3.73–4.12 Å. Tm is bonded to six I atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (3.06 Å) and four longer (3.07 Å) Tm–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Tm atoms. In the second I site, I is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2MgSe4 by Materials Project

MgTm2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one TmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four TmSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four TmSe6 octahedra, and edges with three TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.67–2.96 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one TmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four TmSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four TmSe6 octahedra, and edges with three TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.69–2.86 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TmSe6 octahedra, corners with four TmSe7 pentagonal bipyramids, an edgeedge with one TmSe6 octahedra, edges with four MgSe6 octahedra, and edges with three TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Tm–Se bond distances ranging from 2.79–2.86 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TmSe6 octahedra, corners with four TmSe7 pentagonal bipyramids, an edgeedge with one TmSe6 octahedra, edges with four MgSe6 octahedra, and edges with three TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Tm–Se bond distances ranging from 2.78–2.88 Å. In the third Tm3+ site, Tm3+ is bonded to seven Se2- atoms to form distorted TmSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four TmSe6 octahedra, edges with three MgSe6 octahedra, edges with three TmSe6 octahedra, and faces with two equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–68°. There are a spread of Tm–Se bond distances ranging from 2.83–3.13 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven Se2- atoms to form distorted TmSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four TmSe6 octahedra, edges with three MgSe6 octahedra, edges with three TmSe6 octahedra, and faces with two equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Tm–Se bond distances ranging from 2.82–3.15 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Tm3+ atoms to form distorted SeTm3Mg2 trigonal bipyramids that share corners with two equivalent SeTm3Mg2 square pyramids, corners with three equivalent SeTm3Mg tetrahedra, corners with two equivalent SeTm3Mg2 trigonal bipyramids, edges with five SeTm3Mg2 square pyramids, and edges with three SeTm3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Tm3+ atoms to form distorted SeTm3Mg2 trigonal bipyramids that share corners with six SeTm3Mg2 square pyramids, corners with two equivalent SeTm3Mg tetrahedra, corners with two equivalent SeTm3Mg2 trigonal bipyramids, edges with three SeTm3Mg2 square pyramids, an edgeedge with one SeTm3Mg tetrahedra, and edges with three SeTm3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing SeTm3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Tm3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Tm3+ atoms to form distorted SeTm3Mg2 square pyramids that share a cornercorner with one SeTm3Mg tetrahedra, corners with eight SeTm3Mg2 trigonal bipyramids, edges with four SeTm3Mg2 square pyramids, an edgeedge with one SeTm3Mg tetrahedra, and edges with two SeTm3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Tm3+ atoms to form distorted SeTm3Mg2 square pyramids that share corners with two equivalent SeTm4Mg square pyramids, a cornercorner with one SeTm3Mg tetrahedra, corners with six SeTm3Mg2 trigonal bipyramids, edges with three SeTm3Mg2 square pyramids, an edgeedge with one SeTm3Mg tetrahedra, and edges with three SeTm3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Tm3+ atoms to form distorted SeTm4Mg square pyramids that share corners with two equivalent SeTm3Mg2 square pyramids, corners with two equivalent SeTm3Mg tetrahedra, corners with two equivalent SeTm4Mg trigonal bipyramids, edges with three SeTm3Mg2 square pyramids, an edgeedge with one SeTm3Mg tetrahedra, and edges with five SeTm3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Tm3+ atoms to form distorted SeTm4Mg trigonal bipyramids that share corners with eight SeTm3Mg2 square pyramids, corners with three equivalent SeTm3Mg tetrahedra, edges with two SeTm3Mg2 square pyramids, and edges with four SeTm3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTmGe by Materials Project

LiTmGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing LiGe4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.73 Å) Li–Ge bond lengths. Tm is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.94 Å) and four longer (2.97 Å) Tm–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Tm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2MgSe4 by Materials Project

MgTm2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgTm2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TmSe6 octahedra, and corners with six TmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Mg–Se bond distances ranging from 2.57–2.62 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five TmSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent TmSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.81–2.85 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to four Se2- atoms to form TmSe4 tetrahedra that share a cornercorner with one TmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Tm–Se bond distances ranging from 2.66–2.71 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four TmSe4 tetrahedra, edges with two equivalent TmSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Tm–Se bond distances ranging from 2.83–2.91 Å. In the third Tm3+ site, Tm3+ is bonded to four Se2- atoms to form TmSe4 tetrahedra that share a cornercorner with one TmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Tm–Se bond distances ranging from 2.66–2.72 Å. In the fourth Tm3+ site, Tm3+ is bonded to four Se2- atoms to form TmSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TmSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Tm–Se bond distances ranging from 2.67–2.71 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Tm3+ atoms to form distorted SeTm2Mg2 tetrahedra that share corners with seven SeTm3Mg tetrahedra, corners with two equivalent SeTm2Mg2 trigonal pyramids, edges with two SeTm2Mg2 tetrahedra, and an edgeedge with one SeTm2Mg2 trigonal pyramid. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Tm3+ atoms to form distorted SeTm2Mg2 trigonal pyramids that share corners with nine SeTm2Mg2 tetrahedra, edges with two SeTm3Mg tetrahedra, and an edgeedge with one SeTm2Mg2 trigonal pyramid. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Tm3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Tm3+ atoms to form distorted SeTm3Mg tetrahedra that share corners with six SeTm2Mg2 tetrahedra, corners with three equivalent SeTm2Mg2 trigonal pyramids, edges with two SeTm3Mg tetrahedra, and an edgeedge with one SeTm2Mg2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Tm3+ atoms to form distorted SeTm2Mg2 tetrahedra that share corners with five SeTm2Mg2 tetrahedra, corners with four equivalent SeTm2Mg2 trigonal pyramids, and edges with three SeTm3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMgPd by Materials Project

MgTmPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.72 Å) and two longer (2.85 Å) Mg–Pd bond lengths. Tm is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.00 Å) and one longer (3.06 Å) Tm–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMgTl by Materials Project

MgTmTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Tl atoms to form a mixture of distorted corner and edge-sharing MgTl4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.96 Å) Mg–Tl bond lengths. Tm is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.20 Å) and four longer (3.22 Å) Tm–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4CdS7 by Materials Project

Tm4CdS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with four TmS6 octahedra, corners with four equivalent CdS6 octahedra, an edgeedge with one CdS6 octahedra, edges with three equivalent 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 23–69°. There are a spread of Tm–S bond distances ranging from 2.68–3.01 Å. In the second Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent CdS6 octahedra, corners with six 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 21–69°. There are a spread of Tm–S bond distances ranging from 2.68–2.95 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, a cornercorner with one CdS6 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 2.63–2.71 Å. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent CdS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, edges with three equivalent CdS6 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 2.62–2.75 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent CdS6 octahedra, edges with three equivalent 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 Cd–S bond distances ranging from 2.65–2.78 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Tm3+ and one Cd2+ atom to form distorted STm4Cd trigonal bipyramids that share corners with five STm3Cd tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm4Cd trigonal bipyramids. In the second S2- site, S2- is bonded to three Tm3+ and two equivalent Cd2+ atoms to form distorted STm3Cd2 trigonal bipyramids that share corners with five STm3Cd tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm3Cd tetrahedra, and edges with five STm4Cd trigonal bipyramids. In the third S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm3Cd tetrahedra, corners with six STm4Cd trigonal bipyramids, edges with three STm3Cd tetrahedra, and edges with six STm3Cd2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with six STm4Cd trigonal bipyramids, edges with three STm3Cd tetrahedra, and edges with six STm4Cd trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and one Cd2+ atom to form distorted STm3Cd tetrahedra that share corners with three STm3Cd tetrahedra, corners with nine STm4Cd trigonal bipyramids, and edges with four STm3Cd2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 tetrahedra that share corners with three STm3Cd tetrahedra, corners with nine STm4Cd trigonal bipyramids, and edges with four STm4Cd trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Tm3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmBr2 by Materials Project

TmBr2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven Br atoms. There are a spread of Tm–Br bond distances ranging from 2.89–3.11 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a trigonal planar geometry to three equivalent Tm atoms. In the second Br site, Br is bonded to four equivalent Tm atoms to form a mixture of distorted edge and corner-sharing BrTm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSI by Materials Project

TmSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a trigonal planar geometry to three S2- and six I1- atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Tm–S bond lengths. There are a spread of Tm–I bond distances ranging from 3.60–3.65 Å. In the second Tm3+ site, Tm3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Tm–S bond lengths are 2.58 Å. All Tm–I bond lengths are 3.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Tm3+ and six I1- atoms. There are four shorter (3.64 Å) and two longer (3.65 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Tm3+ and six equivalent I1- atoms. All S–I bond lengths are 3.62 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Tm3+ and six S2- atoms to form a mixture of distorted edge and face-sharing ITm6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Tm3+ and six equivalent S2- atoms to form a mixture of distorted edge and face-sharing ITm6S6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4MnS7 by Materials Project

Tm4MnS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with four TmS6 octahedra, corners with four equivalent MnS6 octahedra, an edgeedge with one MnS6 octahedra, edges with three equivalent 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 19–73°. There are a spread of Tm–S bond distances ranging from 2.69–3.02 Å. In the second Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent MnS6 octahedra, corners with six 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 2.68–2.95 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, a cornercorner with one MnS6 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 52–55°. There are a spread of Tm–S bond distances ranging from 2.63–2.69 Å. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent MnS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, edges with three equivalent MnS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–52°. There are a spread of Tm–S bond distances ranging from 2.64–2.74 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent 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 Mn–S bond distances ranging from 2.51–2.67 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Tm3+ and one Mn2+ atom to form distorted STm4Mn trigonal bipyramids that share corners with five STm3Mn tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Tm3+ and two equivalent Mn2+ atoms to form distorted STm3Mn2 trigonal bipyramids that share corners with five STm3Mn tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm3Mn tetrahedra, and edges with five STm4Mn trigonal bipyramids. In the third S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm3Mn tetrahedra, corners with six STm4Mn trigonal bipyramids, edges with three STm3Mn tetrahedra, and edges with six STm3Mn2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with six STm4Mn trigonal bipyramids, edges with three STm3Mn tetrahedra, and edges with six STm4Mn trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and one Mn2+ atom to form distorted STm3Mn tetrahedra that share corners with three STm3Mn tetrahedra, corners with nine STm4Mn trigonal bipyramids, and edges with four STm3Mn2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 tetrahedra that share corners with three STm3Mn tetrahedra, corners with nine STm4Mn trigonal bipyramids, and edges with four STm4Mn trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Tm3+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmIn5Rh by Materials Project

TmRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve In atoms to form TmIn12 cuboctahedra that share corners with four equivalent TmIn12 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with four equivalent InTm4In8 cuboctahedra. There are eight shorter (3.23 Å) and four longer (3.31 Å) Tm–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Rh, and two equivalent In atoms. Both In–In bond lengths are 3.23 Å. In the second In site, In is bonded to four equivalent Tm and eight equivalent In atoms to form InTm4In8 cuboctahedra that share corners with four equivalent InTm4In8 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with four equivalent InTm4In8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTmS3 by Materials Project

TmLaS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Tm–S bond distances ranging from 2.61–2.79 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Tm–S bond distances ranging from 2.64–2.80 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted edge, corner, and face-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.70–2.99 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted edge, corner, and face-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.96 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.52 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.35 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.01 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.16 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent La3+ atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with six SLa4Tm square pyramids, corners with two equivalent SLa2Tm2 tetrahedra, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with four SLa4Tm square pyramids, edges with four equivalent SLa3Tm2 trigonal bipyramids, and an edgeedge with one SLa2Tm2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Tm3+ and two La3+ atoms to form distorted SLa2Tm2 trigonal pyramids that share corners with two equivalent SLa4Tm square pyramids, corners with two equivalent SLa2Tm2 tetrahedra, corners with six SLa3Tm2 trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with two equivalent SLa4Tm square pyramids, and edges with three SLa3Tm2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and three La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one La3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent La3+ atoms to form distorted SLa2Tm3 trigonal bipyramids that share corners with four equivalent SLa4Tm square pyramids, corners with two equivalent SLa4Tm trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with five SLa2Tm3 trigonal bipyramids, and a faceface with one SLa4Tm square pyramid. In the sixth S2- site, S2- is bonded to one Tm3+ and four La3+ atoms to form distorted SLa4Tm square pyramids that share corners with two equivalent SLa2Tm3 square pyramids, a cornercorner with one SLa2Tm2 tetrahedra, corners with six SLa3Tm2 trigonal bipyramids, edges with three SLa4Tm square pyramids, edges with five SLa3Tm2 trigonal bipyramids, and edges with two equivalent SLa2Tm2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Tm3+ and two equivalent La3+ atoms to form distorted SLa2Tm2 tetrahedra that share corners with six SLa4Tm square pyramids, corners with two equivalent SLa2Tm2 tetrahedra, corners with four SLa3Tm2 trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, an edgeedge with one SLa4Tm square pyramid, and an edgeedge with one SLa4Tm trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one La3+ atom. In the ninth S2- site, S2- is bonded to one Tm3+ and four La3+ atoms to form distorted SLa4Tm trigonal bipyramids that share corners with four SLa4Tm square pyramids, corners with two equivalent SLa2Tm2 tetrahedra, corners with two equivalent SLa4Tm trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with two SLa4Tm square pyramids, an edgeedge with one SLa2Tm2 tetrahedra, edges with two equivalent SLa4Tm trigonal bipyramids, and a faceface with one SLa4Tm trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Tm3+ and four La3+ atoms to form distorted SLa4Tm trigonal bipyramids that share corners with four SLa4Tm square pyramids, corners with four SLa2Tm3 trigonal bipyramids, edges with two SLa4Tm square pyramids, edges with three SLa2Tm3 trigonal bipyramids, edges with two equivalent SLa2Tm2 trigonal pyramids, and a faceface with one SLa4Tm trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Tm3+ and four La3+ atoms to form distorted SLa4Tm square pyramids that share corners with two equivalent SLa2Tm2 tetrahedra, corners with eight SLa2Tm3 trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with two equivalent SLa4Tm square pyramids, an edgeedge with one SLa2Tm2 tetrahedra, edges with two SLa4Tm trigonal bipyramids, and a faceface with one SLa2Tm3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent La3+ atoms to form distorted SLa2Tm3 square pyramids that share corners with two equivalent SLa4Tm square pyramids, corners with three equivalent SLa2Tm2 tetrahedra, corners with four equivalent SLa3Tm2 trigonal bipyramids, edges with five SLa4Tm square pyramids, and an edgeedge with one SLa3Tm2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm3Tm by Materials Project

TmPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Pm atoms to form TmPm12 cuboctahedra that share corners with four equivalent TmPm12 cuboctahedra, corners with eight equivalent PmPm8Tm4 cuboctahedra, edges with eight equivalent TmPm12 cuboctahedra, edges with sixteen equivalent PmPm8Tm4 cuboctahedra, faces with four equivalent TmPm12 cuboctahedra, and faces with fourteen PmPm8Tm4 cuboctahedra. There are four shorter (3.61 Å) and eight longer (3.62 Å) Tm–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Tm and eight Pm atoms to form PmPm8Tm4 cuboctahedra that share corners with twelve equivalent PmPm8Tm4 cuboctahedra, edges with eight equivalent TmPm12 cuboctahedra, edges with sixteen PmPm8Tm4 cuboctahedra, faces with four equivalent TmPm12 cuboctahedra, and faces with fourteen PmPm8Tm4 cuboctahedra. There are four shorter (3.61 Å) and four longer (3.62 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Tm and eight equivalent Pm atoms to form PmPm8Tm4 cuboctahedra that share corners with four equivalent PmPm8Tm4 cuboctahedra, corners with eight equivalent TmPm12 cuboctahedra, edges with twenty-four PmPm8Tm4 cuboctahedra, faces with six equivalent TmPm12 cuboctahedra, and faces with twelve PmPm8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4CrSe7 by Materials Project

Tm4CrSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tm–Se bond distances ranging from 2.83–3.19 Å. In the second Tm3+ site, Tm3+ is bonded to seven Se2- atoms to form distorted TmSe7 pentagonal bipyramids that share corners with two equivalent CrSe6 octahedra, corners with six TmSe6 octahedra, edges with four TmSe6 octahedra, and faces with two equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Tm–Se bond distances ranging from 2.80–3.07 Å. In the third Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one TmSe6 octahedra, a cornercorner with one CrSe6 octahedra, corners with two equivalent TmSe7 pentagonal bipyramids, edges with two equivalent TmSe6 octahedra, and edges with three equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Tm–Se bond distances ranging from 2.78–2.81 Å. In the fourth Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one TmSe6 octahedra, corners with two equivalent CrSe6 octahedra, corners with four equivalent TmSe7 pentagonal bipyramids, edges with two equivalent TmSe6 octahedra, edges with three equivalent CrSe6 octahedra, and an edgeedge with one TmSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Tm–Se bond distances ranging from 2.76–2.88 Å. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three TmSe6 octahedra, corners with two equivalent TmSe7 pentagonal bipyramids, edges with two equivalent CrSe6 octahedra, and edges with three equivalent TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Cr–Se bond distances ranging from 2.58–2.73 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Tm3+ and one Cr2+ atom to form distorted SeTm4Cr trigonal bipyramids that share corners with five SeTm3Cr tetrahedra, corners with two equivalent SeTm5 trigonal bipyramids, edges with two equivalent SeTm3Cr2 square pyramids, an edgeedge with one SeTm4 tetrahedra, and edges with two equivalent SeTm4Cr trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Tm3+ and two equivalent Cr2+ atoms to form distorted SeTm3Cr2 square pyramids that share corners with five SeTm3Cr tetrahedra, corners with two equivalent SeTm5 trigonal bipyramids, edges with two equivalent SeTm3Cr2 square pyramids, an edgeedge with one SeTm3Cr tetrahedra, and edges with three SeTm4Cr trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Tm3+ atoms to form distorted SeTm5 trigonal bipyramids that share corners with two equivalent SeTm3Cr2 square pyramids, corners with four equivalent SeTm3Cr tetrahedra, corners with two equivalent SeTm4Cr trigonal bipyramids, an edgeedge with one SeTm3Cr2 square pyramid, edges with three SeTm3Cr tetrahedra, and edges with two equivalent SeTm5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tm3+ atoms. In the fifth Se2- site, Se2- is bonded to three Tm3+ and one Cr2+ atom to form distorted SeTm3Cr tetrahedra that share corners with four equivalent SeTm3Cr2 square pyramids, corners with three SeTm3Cr tetrahedra, corners with five SeTm4Cr trigonal bipyramids, an edgeedge with one SeTm3Cr2 square pyramid, and an edgeedge with one SeTm5 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded to four Tm3+ atoms to form distorted SeTm4 tetrahedra that share a cornercorner with one SeTm3Cr2 square pyramid, corners with three SeTm3Cr tetrahedra, corners with four equivalent SeTm4Cr trigonal bipyramids, and edges with three SeTm4Cr trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Tm3+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSn2 by Materials Project

TmSn2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.14–3.43 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Tm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmC6(OF)9 by Materials Project

Tm(CO3)3(CF3)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve fluoroform molecules and two Tm(CO3)3 ribbons oriented in the (0, 0, 1) direction. In each Tm(CO3)3 ribbon, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.10–2.73 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one O2- atom. The O–O bond length is 1.23 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tm3+ and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Rare Earth and Transition Metal Containing Glasses

Transition metal (TM) and rare earth (RE) ions have been incorporated into many glass systems such as silicate, phosphate, and borosilicate-based oxide glasses, as well as in halide and chalcogenide glasses, that find applications ranging from optical, photonic, and magnetic devices, solid-state battery, to nuclear waste disposal. Understanding the structural role of RE and TM in these glasses can help to develop glass compositions for targeted applications with either high-optical emission efficiency, electrical conductivity, or chemical durability. In this chapter, we first provide a general introduction of the applications and structural features of RE and TM in glasses, then the critical aspects of molecular dynamics (MD) simulations of these glasses such as interatomic potentials, structural analysis tools to study RE and TM ions in glasses and their clustering behaviors, Quantitative Structure–Property Analysis (QSPR), diffusion and dynamic property calculations, and electronic structure calculations to understand electronic defects such as charge trapping and radiation effects are introduced. Three representative case studies are presented: the first one is on MD simulations of erbium- and europium-doped silica and silicate glasses, as well as cerium doped aluminophosphate glasses, that revealed the effect of glass composition on RE ion local structure and clustering behavior. Electronic structure calculations of cerium-doped glass show how the existence of multioxidation states help to mediate radiation-induced damages caused by excited electron–hole pairs was also discussed. The second one focuses on alkali vanadophosphate glasses where the existence of two vanadium oxidation states help to provide electronic conduction in the glasses while alkali ions provide ionic conduction. MD simulations were used to understand vanadium environments and other structural aspects in the phosphate glasses, as well as the ionic transport behaviors of alkali ions. The third case study is on zirconium-containing borosilicate and aluminosilicate glasses that find wide applications in nuclear waste disposal. MD simulations help to provide structural details of zirconium ions that are validated by diffraction and EXAFS spectra. The structural information was used to interpret changes of mechanical properties and chemical durability by using QSPR and other analyses-based MD-generated structure models.

Du, Jincheng↗