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DOE OSTI2020

Materials Data on Tm3Th by Materials Project

ThTm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Tm atoms to form ThTm12 cuboctahedra that share corners with four equivalent ThTm12 cuboctahedra, corners with eight equivalent TmTm8Th4 cuboctahedra, edges with eight equivalent ThTm12 cuboctahedra, edges with sixteen equivalent TmTm8Th4 cuboctahedra, faces with four equivalent ThTm12 cuboctahedra, and faces with fourteen TmTm8Th4 cuboctahedra. There are eight shorter (3.52 Å) and four longer (3.54 Å) Th–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Th and eight Tm atoms to form TmTm8Th4 cuboctahedra that share corners with twelve equivalent TmTm8Th4 cuboctahedra, edges with eight equivalent ThTm12 cuboctahedra, edges with sixteen TmTm8Th4 cuboctahedra, faces with four equivalent ThTm12 cuboctahedra, and faces with fourteen TmTm8Th4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.54 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to four equivalent Th and eight equivalent Tm atoms to form TmTm8Th4 cuboctahedra that share corners with four equivalent TmTm8Th4 cuboctahedra, corners with eight equivalent ThTm12 cuboctahedra, edges with twenty-four TmTm8Th4 cuboctahedra, faces with six equivalent ThTm12 cuboctahedra, and faces with twelve TmTm8Th4 cuboctahedra.

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Materials Data on Tm3Al2 by Materials Project

Tm3Al2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Tm–Al bond lengths are 3.27 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.06 Å) and four longer (3.08 Å) Tm–Al bond lengths. In the third Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.02 Å) and four longer (3.17 Å) Tm–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Tm and two equivalent Al atoms. There are one shorter (2.74 Å) and one longer (2.94 Å) Al–Al bond lengths.

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Materials Data on Tm5SbPt2 by Materials Project

Tm5Pt2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pt and two equivalent Sb atoms to form distorted corner-sharing TmSb2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Tm–Pt bond lengths are 2.96 Å. Both Tm–Sb bond lengths are 3.42 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Sb atoms. There are one shorter (2.89 Å) and two longer (2.95 Å) Tm–Pt bond lengths. Both Tm–Sb bond lengths are 3.25 Å. Pt is bonded in a 8-coordinate geometry to eight Tm atoms. Sb is bonded in a 10-coordinate geometry to ten Tm atoms.

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Materials Data on TmNiAs by Materials Project

TmNiAs is hexagonal omega structure-derived structured and 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 to six equivalent Ni and six equivalent As atoms to form a mixture of face and edge-sharing TmNi6As6 cuboctahedra. All Tm–Ni bond lengths are 2.90 Å. All Tm–As bond lengths are 3.05 Å. In the second Tm site, Tm is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of face and edge-sharing TmNi6As6 cuboctahedra. All Tm–Ni bond lengths are 3.11 Å. All Tm–As bond lengths are 2.96 Å. Ni is bonded in a 3-coordinate geometry to six Tm and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. As is bonded in a 3-coordinate geometry to six Tm and three equivalent Ni atoms.

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Materials Data on Tm2SnAu2 by Materials Project

Tm2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.94 Å) and four longer (2.99 Å) Tm–Au bond lengths. All Tm–Sn bond lengths are 3.44 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.91 Å) and four longer (3.04 Å) Tm–Au bond lengths. All Tm–Sn bond lengths are 3.49 Å. Au is bonded in a 9-coordinate geometry to six Tm, one Au, and two equivalent Sn atoms. The Au–Au bond length is 2.84 Å. Both Au–Sn bond lengths are 3.09 Å. Sn is bonded to eight Tm and four equivalent Au atoms to form a mixture of face and corner-sharing SnTm8Au4 cuboctahedra.

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Materials Data on Tm6FeBi2 by Materials Project

Tm6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Tm–Fe bond lengths are 2.80 Å. Both Tm–Bi bond lengths are 3.25 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Tm–Fe bond length is 3.19 Å. All Tm–Bi bond lengths are 3.29 Å. Fe is bonded in a 9-coordinate geometry to nine Tm atoms. Bi is bonded in a 9-coordinate geometry to nine Tm atoms.

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Materials Data on Tm2Co17 by Materials Project

Tm2Co17 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 12-coordinate geometry to eighteen Co atoms. There are a spread of Tm–Co bond distances ranging from 2.92–3.25 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Tm–Co bond distances ranging from 2.87–3.12 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Tm and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.66 Å. In the second Co site, Co is bonded to two equivalent Tm and ten Co atoms to form CoTm2Co10 cuboctahedra that share corners with twenty-two CoTm2Co10 cuboctahedra, edges with ten CoTm3Co9 cuboctahedra, and faces with eighteen CoTm2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.40 Å) Co–Co bond lengths. In the third Co site, Co is bonded to two Tm and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoTm2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.52 Å. In the fourth Co site, Co is bonded to three Tm and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoTm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.42 Å.

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Materials Data on Tm2InAu2 by Materials Project

Tm2Au2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.03 Å) Tm–Au bond lengths. All Tm–In bond lengths are 3.51 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.00 Å) Tm–Au bond lengths. All Tm–In bond lengths are 3.43 Å. Au is bonded in a 8-coordinate geometry to six Tm and two equivalent In atoms. Both Au–In bond lengths are 3.14 Å. In is bonded in a 12-coordinate geometry to eight Tm and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbTmN4O15 by Materials Project

RbTmN4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.53 Å. Tm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.51 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb, one Tm, and one N atom. In the second O site, O is bonded in a 3-coordinate geometry to one Rb, one Tm, and one N atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one N atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Rb, one Tm, and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one N atom. In the seventh O site, O is bonded in a water-like geometry to one Tm and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one N atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Rb, one Tm, and one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.33 Å) O–O bond length. In the fourteenth O site, O is bonded in a water-like geometry to one Tm and one O atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Rb and one O atom.

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Materials Data on TmNiP by Materials Project

TmNiP is hexagonal omega structure-derived structured and 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 to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing TmNi6P6 cuboctahedra. All Tm–Ni bond lengths are 2.95 Å. All Tm–P bond lengths are 2.89 Å. In the second Tm site, Tm is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing TmNi6P6 cuboctahedra. All Tm–Ni bond lengths are 2.88 Å. All Tm–P bond lengths are 2.95 Å. Ni is bonded in a 3-coordinate geometry to six Tm and three equivalent P atoms. All Ni–P bond lengths are 2.23 Å. P is bonded in a 3-coordinate geometry to six Tm and three equivalent Ni atoms.

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Materials Data on TmAl3Ni2 by Materials Project

TmNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Tm–Ni bond lengths are 2.81 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Tm–Ni bond lengths are 3.09 Å. There are six shorter (3.16 Å) and six longer (3.26 Å) Tm–Al bond lengths. Ni is bonded in a 9-coordinate geometry to three Tm and six Al atoms. There are four shorter (2.45 Å) and two longer (2.47 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Ni atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Tm and four equivalent Ni atoms.

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Materials Data on Tm5BiPd2 by Materials Project

Tm5Pd2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pd and two equivalent Bi atoms to form distorted corner-sharing TmBi2Pd4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Tm–Pd bond lengths are 2.97 Å. Both Tm–Bi bond lengths are 3.46 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Bi atoms. There are one shorter (2.95 Å) and two longer (2.97 Å) Tm–Pd bond lengths. Both Tm–Bi bond lengths are 3.28 Å. Pd is bonded in a 8-coordinate geometry to eight Tm atoms. Bi is bonded in a 10-coordinate geometry to ten Tm atoms.

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Materials Data on Tm5SbPd2 by Materials Project

Tm5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted TmSb2Pd4 octahedra that share corners with six equivalent TmSb2Pd4 octahedra, corners with sixteen equivalent TmSb2Pd3 trigonal bipyramids, and faces with eight equivalent TmSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Tm–Pd bond lengths are 2.96 Å. Both Tm–Sb bond lengths are 3.41 Å. In the second Tm site, Tm is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted TmSb2Pd3 trigonal bipyramids that share corners with four equivalent TmSb2Pd4 octahedra, corners with twelve equivalent TmSb2Pd3 trigonal bipyramids, edges with seven equivalent TmSb2Pd3 trigonal bipyramids, faces with two equivalent TmSb2Pd4 octahedra, and a faceface with one TmSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are one shorter (2.95 Å) and two longer (2.97 Å) Tm–Pd bond lengths. Both Tm–Sb bond lengths are 3.23 Å. Pd is bonded in a 8-coordinate geometry to eight Tm atoms. Sb is bonded in a 10-coordinate geometry to ten Tm atoms.

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Materials Data on Tm2Mn17C3 by Materials Project

Tm2Mn17C3 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 trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Tm–Mn bond lengths. All Tm–C bond lengths are 2.50 Å. In the second Tm site, Tm is bonded in a trigonal planar geometry to three equivalent C atoms. All Tm–C bond lengths are 2.42 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tm and ten Mn atoms to form distorted MnTm2Mn10 cuboctahedra that share corners with four equivalent MnTm2Mn10 cuboctahedra, corners with two equivalent CTm2Mn4 octahedra, faces with six equivalent MnTm2Mn10 cuboctahedra, and faces with four equivalent CTm2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.44–2.63 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.65 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Tm and thirteen Mn atoms. There are one shorter (2.34 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.90 Å. C is bonded to two Tm and four Mn atoms to form CTm2Mn4 octahedra that share corners with two equivalent MnTm2Mn10 cuboctahedra, corners with four equivalent CTm2Mn4 octahedra, and faces with four equivalent MnTm2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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Materials Data on TmZnSn by Materials Project

TmZnSn 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 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Tm–Zn bond lengths are 2.95 Å. All Tm–Sn bond lengths are 3.37 Å. In the second Tm site, Tm is bonded to six equivalent Zn and six equivalent Sn atoms to form distorted face-sharing TmZn6Sn6 octahedra. All Tm–Zn bond lengths are 3.57 Å. All Tm–Sn bond lengths are 3.11 Å. Zn is bonded in a 10-coordinate geometry to six Tm, one Zn, and three equivalent Sn atoms. The Zn–Zn bond length is 2.78 Å. All Zn–Sn bond lengths are 2.71 Å. Sn is bonded in a 6-coordinate geometry to six Tm and three equivalent Zn atoms.

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Materials Data on Tm3(CuSn)4 by Materials Project

Tm3Cu4Sn4 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 to six Sn atoms to form distorted edge-sharing TmSn6 octahedra. There are four shorter (3.02 Å) and two longer (3.14 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are two shorter (3.14 Å) and four longer (3.17 Å) Tm–Cu bond lengths. There are two shorter (3.15 Å) and four longer (3.24 Å) Tm–Sn bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Tm, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Tm and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.84 Å.

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Materials Data on Tm5Ni2Sb by Materials Project

Tm5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted TmNi4Sb2 octahedra that share corners with six equivalent TmNi4Sb2 octahedra, corners with sixteen equivalent TmNi3Sb2 trigonal bipyramids, and faces with eight equivalent TmNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Tm–Ni bond lengths are 2.91 Å. Both Tm–Sb bond lengths are 3.36 Å. In the second Tm site, Tm is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted TmNi3Sb2 trigonal bipyramids that share corners with four equivalent TmNi4Sb2 octahedra, corners with twelve equivalent TmNi3Sb2 trigonal bipyramids, edges with seven equivalent TmNi3Sb2 trigonal bipyramids, faces with two equivalent TmNi4Sb2 octahedra, and a faceface with one TmNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are two shorter (2.83 Å) and one longer (2.88 Å) Tm–Ni bond lengths. Both Tm–Sb bond lengths are 3.19 Å. Ni is bonded in a 9-coordinate geometry to eight Tm and one Ni atom. The Ni–Ni bond length is 2.76 Å. Sb is bonded in a 10-coordinate geometry to ten Tm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm3Np by Materials Project

NpTm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Tm atoms to form NpTm12 cuboctahedra that share corners with four equivalent NpTm12 cuboctahedra, corners with eight equivalent TmTm8Np4 cuboctahedra, edges with eight equivalent NpTm12 cuboctahedra, edges with sixteen equivalent TmTm8Np4 cuboctahedra, faces with four equivalent NpTm12 cuboctahedra, and faces with fourteen TmTm8Np4 cuboctahedra. There are four shorter (3.42 Å) and eight longer (3.47 Å) Np–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Np and eight Tm atoms to form TmTm8Np4 cuboctahedra that share corners with twelve equivalent TmTm8Np4 cuboctahedra, edges with eight equivalent NpTm12 cuboctahedra, edges with sixteen TmTm8Np4 cuboctahedra, faces with four equivalent NpTm12 cuboctahedra, and faces with fourteen TmTm8Np4 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.47 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to four equivalent Np and eight equivalent Tm atoms to form TmTm8Np4 cuboctahedra that share corners with four equivalent TmTm8Np4 cuboctahedra, corners with eight equivalent NpTm12 cuboctahedra, edges with twenty-four TmTm8Np4 cuboctahedra, faces with six equivalent NpTm12 cuboctahedra, and faces with twelve TmTm8Np4 cuboctahedra.

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