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DOE OSTI2020

Materials Data on Cs2TmCl4 by Materials Project

Cs2TmCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.77 Å. Tm is bonded to six Cl atoms to form corner-sharing TmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.66 Å) and two longer (2.69 Å) Tm–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tm atoms to form a mixture of distorted face, edge, and corner-sharing ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl site, Cl is bonded to five equivalent Cs and one Tm atom to form distorted ClCs5Tm octahedra that share corners with seventeen ClCs4Tm2 octahedra, edges with eight equivalent ClCs5Tm octahedra, and faces with four equivalent ClCs4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗
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Materials Data on CsTmBr3 by Materials Project

CsTmBr3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent TmBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.81–4.13 Å. Tm is bonded to six Br atoms to form TmBr6 octahedra that share corners with six equivalent TmBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. All Tm–Br bond lengths are 2.81 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tm atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to four equivalent Cs and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMoBrO4 by Materials Project

TmMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.42 Å. There are one shorter (2.88 Å) and two longer (2.89 Å) Tm–Br bond lengths. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tm–O bond distances ranging from 2.24–2.39 Å. The Tm–Br bond length is 2.99 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Tm3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tm3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TmWBrO4 by Materials Project

TmWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.42 Å. There are a spread of Tm–Br bond distances ranging from 2.88–2.92 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tm–O bond distances ranging from 2.23–2.41 Å. The Tm–Br bond length is 3.01 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.86 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Tm3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tm3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KTmBr3 by Materials Project

KTmBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.34–3.81 Å. Tm is bonded to six Br atoms to form corner-sharing TmBr6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are four shorter (2.84 Å) and two longer (2.85 Å) Tm–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Tm atoms. In the second Br site, Br is bonded to two equivalent K and two equivalent Tm atoms to form distorted corner-sharing BrK2Tm2 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on TmAgS2 by Materials Project

TmAgS2 crystallizes in the monoclinic P2_1 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 TmS6 octahedra that share corners with four equivalent TmS6 octahedra, a cornercorner with one AgS5 trigonal bipyramid, edges with four TmS6 octahedra, and edges with four AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Tm–S bond distances ranging from 2.71–2.74 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four equivalent TmS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, edges with four TmS6 octahedra, and edges with two equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Tm–S bond distances ranging from 2.70–2.74 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four equivalent TmS6 octahedra, a cornercorner with one AgS5 trigonal bipyramid, edges with four TmS6 octahedra, and edges with four AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Tm–S bond distances ranging from 2.70–2.74 Å. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four equivalent TmS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, edges with four TmS6 octahedra, and edges with two equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Tm–S bond distances ranging from 2.71–2.73 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TmS6 octahedra, corners with four equivalent AgS5 trigonal bipyramids, and edges with six TmS6 octahedra. The corner-sharing octahedra tilt angles range from 7–79°. There are a spread of Ag–S bond distances ranging from 2.49–3.10 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.24 Å. In the third Ag1+ site, Ag1+ is bonded to five S2- atoms to form AgS5 trigonal bipyramids that share corners with three TmS6 octahedra, corners with four equivalent AgS5 trigonal bipyramids, and edges with six TmS6 octahedra. The corner-sharing octahedra tilt angles range from 8–76°. There are a spread of Ag–S bond distances ranging from 2.49–3.03 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.64 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tm3+ and two Ag1+ atoms to form distorted STm3Ag2 square pyramids that share corners with two equivalent STm3Ag3 octahedra, corners with two STm3Ag2 square pyramids, edges with two equivalent STm3Ag3 octahedra, and an edgeedge with one STm3Ag2 square pyramid. The corner-sharing octahedra tilt angles range from 79–81°. In the second S2- site, S2- is bonded to three Tm3+ and three Ag1+ atoms to form distorted STm3Ag3 octahedra that share corners with five STm3Ag2 square pyramids, edges with two equivalent STm3Ag3 octahedra, and edges with four STm3Ag2 square pyramids. In the third S2- site, S2- is bonded to three Tm3+ and three Ag1+ atoms to form distorted STm3Ag3 octahedra that share corners with seven STm3Ag2 square pyramids, edges with two equivalent STm3Ag3 octahedra, and edges with two equivalent STm3Ag2 square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Tm3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Tm3+ and two equivalent Ag1+ atoms to form STm3Ag2 square pyramids that share corners with five STm3Ag3 octahedra, a cornercorner with one STm3Ag2 square pyramid, edges with two equivalent STm3Ag3 octahedra, and edges with two equivalent STm3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 4–25°. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and three Ag1+ atoms. In the seventh S2- site, S2- is bonded to three Tm3+ and two equivalent Ag1+ atoms to form STm3Ag2 square pyramids that share corners with five STm3Ag3 octahedra, a cornercorner with one STm3Ag2 square pyramid, edges with two equivalent STm3Ag3 octahedra, and edges with three STm3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 4–23°. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Tm3+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TmPS by Materials Project

TmPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Tm–P bond lengths are 3.05 Å. There are a spread of Tm–S bond distances ranging from 2.73–2.86 Å. In the second Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Tm–P bond lengths. There are a spread of Tm–S bond distances ranging from 2.70–2.81 Å. P1- is bonded in a 6-coordinate geometry to four Tm3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms. In the second S2- site, S2- is bonded to five Tm3+ atoms to form a mixture of distorted corner and edge-sharing STm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on TmGa6 by Materials Project

TmGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form a mixture of edge and face-sharing TmGa12 cuboctahedra. There are four shorter (3.08 Å) and eight longer (3.24 Å) Tm–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Tm and five Ga atoms. There are one shorter (2.41 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Tm and three Ga atoms. The Ga–Ga bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Tm by Materials Project

TmLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve La atoms to form TmLa12 cuboctahedra that share corners with four equivalent TmLa12 cuboctahedra, corners with eight equivalent LaLa8Tm4 cuboctahedra, edges with eight equivalent TmLa12 cuboctahedra, edges with sixteen equivalent LaLa8Tm4 cuboctahedra, faces with four equivalent TmLa12 cuboctahedra, and faces with fourteen LaLa8Tm4 cuboctahedra. There are four shorter (3.69 Å) and eight longer (3.70 Å) Tm–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Tm and eight La atoms to form LaLa8Tm4 cuboctahedra that share corners with twelve equivalent LaLa8Tm4 cuboctahedra, edges with eight equivalent TmLa12 cuboctahedra, edges with sixteen LaLa8Tm4 cuboctahedra, faces with four equivalent TmLa12 cuboctahedra, and faces with fourteen LaLa8Tm4 cuboctahedra. There are four shorter (3.69 Å) and four longer (3.70 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Tm and eight equivalent La atoms to form LaLa8Tm4 cuboctahedra that share corners with four equivalent LaLa8Tm4 cuboctahedra, corners with eight equivalent TmLa12 cuboctahedra, edges with twenty-four LaLa8Tm4 cuboctahedra, faces with six equivalent TmLa12 cuboctahedra, and faces with twelve LaLa8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TmRu3 by Materials Project

TmRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Ru atoms to form a mixture of edge, corner, and face-sharing TmRu12 cuboctahedra. There are four shorter (2.82 Å) and eight longer (2.85 Å) Tm–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Tm atoms to form a mixture of distorted edge and corner-sharing RuTm4 cuboctahedra. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Tm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TmN7O15 by Materials Project

Tm(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Tm(NO3)5 clusters. In each Tm(NO3)5 cluster, Tm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tm–O bond distances ranging from 2.39–2.54 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.28 Å. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.29 Å. In the fourth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and one N+3.86+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TmMgAu by Materials Project

MgTmAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Au atoms to form a mixture of distorted edge and corner-sharing MgAu4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.90 Å) Mg–Au bond lengths. Tm is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.06 Å) and one longer (3.10 Å) Tm–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Tm by Materials Project

TmTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Tb atoms to form TmTb12 cuboctahedra that share corners with four equivalent TmTb12 cuboctahedra, corners with eight equivalent TbTb8Tm4 cuboctahedra, edges with eight equivalent TmTb12 cuboctahedra, edges with sixteen equivalent TbTb8Tm4 cuboctahedra, faces with four equivalent TmTb12 cuboctahedra, and faces with fourteen TbTb8Tm4 cuboctahedra. There are four shorter (3.54 Å) and eight longer (3.55 Å) Tm–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Tm and eight Tb atoms to form TbTb8Tm4 cuboctahedra that share corners with twelve equivalent TbTb8Tm4 cuboctahedra, edges with eight equivalent TmTb12 cuboctahedra, edges with sixteen TbTb8Tm4 cuboctahedra, faces with four equivalent TmTb12 cuboctahedra, and faces with fourteen TbTb8Tm4 cuboctahedra. There are four shorter (3.54 Å) and four longer (3.55 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Tm and eight equivalent Tb atoms to form TbTb8Tm4 cuboctahedra that share corners with four equivalent TbTb8Tm4 cuboctahedra, corners with eight equivalent TmTb12 cuboctahedra, edges with twenty-four TbTb8Tm4 cuboctahedra, faces with six equivalent TmTb12 cuboctahedra, and faces with twelve TbTb8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tm4Ga12Pd by Materials Project

Tm4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share corners with twelve equivalent TmGa12 cuboctahedra, edges with twelve equivalent GaTm4Ga8 cuboctahedra, faces with six equivalent TmGa12 cuboctahedra, faces with six equivalent GaTm4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Tm–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaTm4Ga8 cuboctahedra and faces with eight equivalent TmGa12 cuboctahedra. All Pd–Ga bond lengths are 2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent GaTm4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent TmGa12 cuboctahedra, edges with eight equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with six equivalent GaTm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.78 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Tm, one Pd, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm4Al2O9 by Materials Project

Tm4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, and edges with two equivalent TmO7 hexagonal pyramids. There are a spread of Tm–O bond distances ranging from 2.16–2.34 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 hexagonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, edges with two equivalent TmO6 octahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one AlO4 trigonal pyramid. There are a spread of Tm–O bond distances ranging from 2.22–2.47 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.63 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 2.21–2.78 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with two equivalent TmO7 hexagonal pyramids, corners with two equivalent TmO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one TmO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TmO7 hexagonal pyramid, corners with three equivalent TmO6 octahedra, a cornercorner with one AlO4 trigonal pyramid, and an edgeedge with one TmO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Tm3+ and one Al3+ atom. In the second O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with five OTm3Al tetrahedra and edges with two OTm4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Tm3+ and one Al3+ atom to form distorted OTm3Al tetrahedra that share corners with six OTm4 tetrahedra and an edgeedge with one OTm2Al2 tetrahedra. In the fifth O2- site, O2- is bonded to two Tm3+ and two Al3+ atoms to form distorted OTm2Al2 tetrahedra that share corners with three OTm4 tetrahedra and edges with two OTm3Al tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4MgS7 by Materials Project

MgTm4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Mg–S bond distances ranging from 2.55–2.68 Å. 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 equivalent MgS6 octahedra, corners with four TmS6 octahedra, an edgeedge with one MgS6 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 20–73°. There are a spread of Tm–S bond distances ranging from 2.68–3.03 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 MgS6 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 2.67–2.95 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one MgS6 octahedra, a cornercorner with one 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 53–55°. There are a spread of Tm–S bond distances ranging from 2.63–2.70 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 MgS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, edges with three equivalent MgS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Tm–S bond distances ranging from 2.63–2.74 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Tm3+ atoms to form distorted STm4Mg trigonal bipyramids that share corners with five STm3Mg tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Tm3+ atoms to form distorted STm3Mg2 trigonal bipyramids that share corners with five STm3Mg tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm3Mg tetrahedra, and edges with five STm4Mg 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 STm3Mg tetrahedra, corners with six STm4Mg trigonal bipyramids, edges with three STm3Mg tetrahedra, and edges with six STm3Mg2 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 STm4Mg trigonal bipyramids, edges with three STm3Mg tetrahedra, and edges with six STm4Mg trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Mg2+ and three Tm3+ atoms to form distorted STm3Mg tetrahedra that share corners with three STm3Mg tetrahedra, corners with nine STm4Mg trigonal bipyramids, and edges with four STm3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 tetrahedra that share corners with three STm3Mg tetrahedra, corners with nine STm4Mg trigonal bipyramids, and edges with four STm4Mg trigonal bipyramids. In the seventh S2- site, S2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Ge5Rh3 by Materials Project

Tm2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 3.00–3.32 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.70 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.39–2.52 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tm, three Rh, and two Ge atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 3-coordinate geometry to three Rh and four Ge atoms. Both Ge–Ge bond lengths are 2.95 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Rh atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tm, three Rh, and four Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTmS3 by Materials Project

TmPrS3 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 61°. There are a spread of Tm–S bond distances ranging from 2.61–2.78 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 61°. 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, face, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.97 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted edge, face, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.70–2.94 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.04 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.34 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–2.99 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Pr3+ atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with six SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with four SPr4Tm square pyramids, edges with four equivalent SPr3Tm2 trigonal bipyramids, and an edgeedge with one SPr2Tm2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Tm3+ and two Pr3+ atoms to form distorted SPr2Tm2 trigonal pyramids that share corners with two equivalent SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with six SPr3Tm2 trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with two equivalent SPr4Tm square pyramids, and edges with three SPr3Tm2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Pr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Pr3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Pr3+ atoms to form distorted SPr2Tm3 trigonal bipyramids that share corners with four equivalent SPr4Tm square pyramids, corners with two equivalent SPr4Tm trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with five SPr2Tm3 trigonal bipyramids, and a faceface with one SPr4Tm square pyramid. In the sixth S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm square pyramids that share corners with two equivalent SPr2Tm3 square pyramids, a cornercorner with one SPr2Tm2 tetrahedra, corners with six SPr3Tm2 trigonal bipyramids, edges with three SPr4Tm square pyramids, edges with five SPr3Tm2 trigonal bipyramids, and edges with two equivalent SPr2Tm2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Tm3+ and two equivalent Pr3+ atoms to form distorted SPr2Tm2 tetrahedra that share corners with six SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with four SPr3Tm2 trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, an edgeedge with one SPr4Tm square pyramid, and an edgeedge with one SPr4Tm trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Pr3+ atom. In the ninth S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm trigonal bipyramids that share corners with four SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with two equivalent SPr4Tm trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with two SPr4Tm square pyramids, an edgeedge with one SPr2Tm2 tetrahedra, edges with two equivalent SPr4Tm trigonal bipyramids, and a faceface with one SPr4Tm trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm trigonal bipyramids that share corners with four SPr4Tm square pyramids, corners with four SPr2Tm3 trigonal bipyramids, edges with two SPr4Tm square pyramids, edges with three SPr2Tm3 trigonal bipyramids, edges with two equivalent SPr2Tm2 trigonal pyramids, and a faceface with one SPr4Tm trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm square pyramids that share corners with two equivalent SPr2Tm2 tetrahedra, corners with eight SPr2Tm3 trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with two equivalent SPr4Tm square pyramids, an edgeedge with one SPr2Tm2 tetrahedra, edges with two SPr4Tm trigonal bipyramids, and a faceface with one SPr2Tm3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Pr3+ atoms to form distorted SPr2Tm3 square pyramids that share corners with two equivalent SPr4Tm square pyramids, corners with three equivalent SPr2Tm2 tetrahedra, corners with four equivalent SPr3Tm2 trigonal bipyramids, edges with five SPr4Tm square pyramids, and an edgeedge with one SPr3Tm2 trigonal bipyramid.

36 MATERIALS SCIENCE↗