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DOE OSTI2020

Materials Data on Tm6Al43Cr4 by Materials Project

Tm6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Cr, and fifteen Al atoms. The Tm–Tm bond length is 3.39 Å. The Tm–Cr bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.46 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.56–2.65 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.81 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.01 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.75 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of face and corner-sharing AlTm3Al9 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tm, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
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Materials Data on TmNiGe2 by Materials Project

TmNiGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to six equivalent Ni and eight Ge atoms. There are four shorter (3.09 Å) and two longer (3.17 Å) Tm–Ni bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.87–2.92 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tm–Ni bond lengths are 3.12 Å. There are a spread of Tm–Ge bond distances ranging from 3.14–3.28 Å. Ni is bonded in a 10-coordinate geometry to five Tm and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.35–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.44 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Tm, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tm, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.50 Å.

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Materials Data on Tm6Al43V4 by Materials Project

Tm6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one V, and fifteen Al atoms. The Tm–Tm bond length is 3.43 Å. The Tm–V bond length is 3.46 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.45 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VTm2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Tm and ten Al atoms to form distorted VTm2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tm, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.80 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VTm2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlTm3Al9 cuboctahedra, and faces with three equivalent VTm2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tm, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

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Materials Data on Tm2Mn12P7 by Materials Project

Tm2Mn12P7 crystallizes in the monoclinic Pm 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 P atoms. All Tm–P bond lengths are 2.82 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six P atoms. All Tm–P bond lengths are 2.83 Å. There are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.36 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.36 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.36 Å. In the fourth Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the fifth Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the sixth Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the seventh Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the eighth Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the ninth Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the tenth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.56 Å. In the eleventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.56 Å. In the twelfth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.56 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.

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Materials Data on Tm2Ga3Ni by Materials Project

Tm2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Tm–Ni bond lengths are 3.16 Å. There are a spread of Tm–Ga bond distances ranging from 2.96–3.23 Å. In the second Tm site, Tm is bonded in a 11-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (2.96 Å) and two longer (3.01 Å) Tm–Ni bond lengths. There are a spread of Tm–Ga bond distances ranging from 2.97–3.35 Å. Ni is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, one Ni, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.65 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, one Ni, and three Ga atoms.

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Materials Data on Tm3Mg by Materials Project

MgTm3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Tm atoms. All Mg–Tm bond lengths are 3.33 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Mg and eight Tm atoms to form a mixture of distorted face, edge, and corner-sharing TmTm8Mg4 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.53 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to twelve Tm atoms to form TmTm12 cuboctahedra that share corners with four equivalent TmTm12 cuboctahedra, edges with sixteen equivalent TmTm8Mg4 cuboctahedra, and faces with sixteen TmTm8Mg4 cuboctahedra. All Tm–Tm bond lengths are 3.53 Å.

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Materials Data on Tm5Pt4 by Materials Project

Tm5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to six Pt atoms to form a mixture of distorted corner, edge, and face-sharing TmPt6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Tm–Pt bond distances ranging from 2.83–3.00 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Tm–Pt bond distances ranging from 2.89–3.56 Å. In the third Tm site, Tm is bonded to six Pt atoms to form a mixture of corner and face-sharing TmPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Tm–Pt bond distances ranging from 2.81–3.03 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Tm and one Pt atom. The Pt–Pt bond length is 2.77 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to eight Tm atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Tm and one Pt atom.

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Materials Data on Tm5Ge4 by Materials Project

Tm5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.82–3.00 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.93–3.42 Å. In the third Tm site, Tm is bonded to six Ge atoms to form corner-sharing TmGe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Tm–Ge bond distances ranging from 2.88–3.09 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Tm and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Tm atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Tm and one Ge atom.

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Materials Data on Tm2Ga3Cu by Materials Project

Tm2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Tm–Cu bond lengths are 2.86 Å. There are a spread of Tm–Ga bond distances ranging from 2.95–3.37 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Tm–Cu bond lengths are 3.19 Å. There are six shorter (2.94 Å) and three longer (3.35 Å) Tm–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. There are three shorter (2.55 Å) and one longer (2.91 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.05 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, one Cu, and three equivalent Ga atoms.

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Materials Data on Tm6Ta4Al43 by Materials Project

Tm6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Ta, and fifteen Al atoms. The Tm–Tm bond length is 3.47 Å. The Tm–Ta bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.05–3.46 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.07 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ta, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlTm3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TmSn3 by Materials Project

TmSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Sn atoms to form TmSn12 cuboctahedra that share corners with four equivalent TmSn12 cuboctahedra, corners with two equivalent SnTm4Sn square pyramids, and faces with four equivalent TmSn12 cuboctahedra. There are a spread of Tm–Sn bond distances ranging from 3.13–3.44 Å. In the second Tm site, Tm is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.14–3.35 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the second Sn site, Sn is bonded to four equivalent Tm and one Sn atom to form distorted SnTm4Sn square pyramids that share corners with two equivalent TmSn12 cuboctahedra, corners with four equivalent SnTm4Sn square pyramids, and edges with four equivalent SnTm4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Tm and seven Sn atoms. There are four shorter (3.12 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Tm and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Tm and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Tm and four equivalent Sn atoms.

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Materials Data on Tm6Ti4Al43 by Materials Project

Tm6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Ti, and fifteen Al atoms. The Tm–Tm bond length is 3.49 Å. The Tm–Ti bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.07–3.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.03 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ti, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.87 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlTm3Al9 cuboctahedra.

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Materials Data on Tm3(CuSn)4 by Materials Project

Tm3Cu4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Cu and six Sn atoms to form distorted face-sharing TmCu4Sn6 octahedra. All Tm–Cu bond lengths are 3.45 Å. There are four shorter (3.02 Å) and two longer (3.15 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six Cu and seven Sn atoms. There are a spread of Tm–Cu bond distances ranging from 3.06–3.30 Å. There are a spread of Tm–Sn bond distances ranging from 3.16–3.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tm, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.65 Å. There are one shorter (2.62 Å) and three longer (2.69 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Tm, one Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.60–2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four Tm and six Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm, two Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

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Materials Data on Tm6Mn4Al43 by Materials Project

Tm6Mn4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Mn, and fifteen Al atoms. The Tm–Tm bond length is 3.38 Å. The Tm–Mn bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.40 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.64 Å) and six longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.52–2.65 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.94 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tm, one Mn, and seven Al atoms. There are one shorter (2.73 Å) and two longer (2.80 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mn and ten Al atoms. Both Al–Al bond lengths are 2.75 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of face and corner-sharing AlTm3Al9 cuboctahedra.

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Materials Data on Tm2In by Materials Project

Tm2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eight Tm and six equivalent In atoms. There are two shorter (3.35 Å) and six longer (3.49 Å) Tm–Tm bond lengths. All Tm–In bond lengths are 3.49 Å. In the second Tm site, Tm is bonded to six equivalent Tm and five equivalent In atoms to form a mixture of distorted corner and face-sharing TmTm6In5 trigonal bipyramids. There are three shorter (3.06 Å) and two longer (3.35 Å) Tm–In bond lengths. In is bonded in a 11-coordinate geometry to eleven Tm atoms.

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Materials Data on Tm2NiAs2 by Materials Project

Tm2NiAs2 crystallizes in the hexagonal P6_3mc 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 three equivalent Ni and six As atoms. All Tm–Ni bond lengths are 3.10 Å. There are three shorter (2.88 Å) and three longer (2.95 Å) Tm–As bond lengths. In the second Tm site, Tm is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Tm–Ni bond lengths are 2.87 Å. There are three shorter (2.85 Å) and three longer (3.02 Å) Tm–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Tm and three equivalent As atoms. All Ni–As bond lengths are 2.37 Å. There are two inequivalent As sites. In the first As site, As is bonded to six Tm atoms to form edge-sharing AsTm6 octahedra. In the second As site, As is bonded in a 9-coordinate geometry to six Tm and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba4Tm6O13 by Materials Project

Ba4Tm6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.21 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.22 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.31 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.20 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.34 Å. There are twelve inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tm–O bond distances ranging from 2.09–2.36 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Tm–O bond distances ranging from 2.15–2.39 Å. In the third Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the fourth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the fifth Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Tm–O bond distances ranging from 2.16–2.41 Å. In the sixth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tm–O bond distances ranging from 2.09–2.37 Å. In the seventh Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tm–O bond distances ranging from 2.09–2.36 Å. In the eighth Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Tm–O bond distances ranging from 2.16–2.41 Å. In the ninth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the tenth Tm3+ site, Tm3+ is bonded to five O2- atoms to form TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the eleventh Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Tm–O bond distances ranging from 2.16–2.40 Å. In the twelfth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tm–O bond distances ranging from 2.09–2.36 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form distorted edge-sharing OTm4 trigonal pyramids. In the second O2- site, O2- is bonded to four Tm3+ atoms to form distorted edge-sharing OTm4 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–69°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the tenth O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–70°. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the nineteenth O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 25–70°. In the twentieth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-first O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-second O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–69°. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Sb2O7 by Materials Project

Tm2Sb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.77 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–O bond distances ranging from 2.16–2.32 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 2.16–2.61 Å. In the fourth Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.78 Å. In the fifth 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 2.16–2.61 Å. In the sixth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–O bond distances ranging from 2.16–2.32 Å. In the seventh 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 2.16–2.61 Å. In the eighth 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 2.16–2.61 Å. In the ninth 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 2.16–2.61 Å. In the tenth 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 2.16–2.60 Å. In the eleventh Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–O bond distances ranging from 2.16–2.32 Å. In the twelfth Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.77 Å. There are twelve inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Sb–O bond distances ranging from 2.26–2.43 Å. In the second Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.73 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.73 Å. In the seventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Sb–O bond distances ranging from 2.27–2.43 Å. In the eighth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Sb–O bond distances ranging from 2.26–2.43 Å. In the ninth Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.73 Å. In the tenth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the eleventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the twelfth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the second O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with eight OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with eight OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with six OTm2Sb2 tetrahedra and edges with four OTm3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the sixteenth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with six OTm3Sb tetrahedra and edges with four OTm2Sb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the twenty-first O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the twenty-eighth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-second O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with six OTm3Sb tetrahedra and edges with four OTm2Sb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the fortieth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the forty-first O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the forty-second O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra.

36 MATERIALS SCIENCE↗