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DOE OSTI2020

Materials Data on Tb2B6Os by Materials Project

Tb2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tb+3.50+ sites. In the first Tb+3.50+ site, Tb+3.50+ is bonded in a 6-coordinate geometry to three equivalent Os1- and fourteen B1- atoms. There are two shorter (3.09 Å) and one longer (3.21 Å) Tb–Os bond lengths. There are a spread of Tb–B bond distances ranging from 2.74–2.83 Å. In the second Tb+3.50+ site, Tb+3.50+ is bonded in a 12-coordinate geometry to two equivalent Os1- and twelve B1- atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) Tb–Os bond lengths. There are four shorter (2.62 Å) and eight longer (2.64 Å) Tb–B bond lengths. Os1- is bonded in a 12-coordinate geometry to five Tb+3.50+ and ten B1- atoms. There are a spread of Os–B bond distances ranging from 2.35–2.42 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to four equivalent Tb+3.50+, two equivalent Os1-, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.79–1.85 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. There is one shorter (1.73 Å) and one longer (1.89 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to six Tb+3.50+ and three B1- atoms. The B–B bond length is 2.18 Å.

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Materials Data on Tb3CuSe6 by Materials Project

Tb3CuSe6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tb+3.33+ sites. In the first Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.79–3.11 Å. In the second Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.94–3.10 Å. In the third Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.93–3.18 Å. Cu2+ is bonded to four Se2- atoms to form distorted edge-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.58 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb+3.33+ and two equivalent Cu2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bonded to four Tb+3.33+ atoms to form distorted corner-sharing SeTb4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Se2- atom. The Se–Se bond length is 2.46 Å. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb+3.33+ and one Se2- atom.

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Materials Data on Tb3NiGe2 by Materials Project

Tb3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.91 Å) and two longer (2.98 Å) Tb–Ni bond lengths. There are a spread of Tb–Ge bond distances ranging from 2.99–3.07 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Tb–Ni bond length is 2.87 Å. There are a spread of Tb–Ge bond distances ranging from 2.98–3.19 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Tb–Ni bond lengths are 2.83 Å. There are a spread of Tb–Ge bond distances ranging from 2.98–3.57 Å. Ni is bonded in a 9-coordinate geometry to six Tb and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb and one Ni atom.

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Materials Data on Tb2Sn5Rh3 by Materials Project

Tb2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Tb–Rh bond lengths are 3.26 Å. There are a spread of Tb–Sn bond distances ranging from 3.17–3.22 Å. In the second Tb site, Tb is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Tb–Rh bond distances ranging from 2.86–3.35 Å. There are a spread of Tb–Sn bond distances ranging from 3.16–3.40 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Tb and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.91 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Tb and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.64–2.78 Å. In the third Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.80 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tb and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Tb and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Tb, three Rh, and one Sn atom. The Sn–Sn bond length is 3.15 Å. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tb and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Tb, three equivalent Rh, and one Sn atom.

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Materials Data on NaTb3 by Materials Project

NaTb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Tb atoms to form NaTb12 cuboctahedra that share corners with six equivalent NaTb12 cuboctahedra, corners with twelve TbNa4Tb8 cuboctahedra, edges with eighteen TbNa4Tb8 cuboctahedra, faces with eight equivalent NaTb12 cuboctahedra, and faces with twelve TbNa4Tb8 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.62 Å) Na–Tb bond lengths. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Na and eight Tb atoms to form TbNa4Tb8 cuboctahedra that share corners with four equivalent NaTb12 cuboctahedra, corners with fourteen TbNa4Tb8 cuboctahedra, edges with six equivalent NaTb12 cuboctahedra, edges with twelve TbNa4Tb8 cuboctahedra, faces with four equivalent NaTb12 cuboctahedra, and faces with sixteen TbNa4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.54–3.67 Å. In the second Tb site, Tb is bonded to four equivalent Na and eight Tb atoms to form TbNa4Tb8 cuboctahedra that share corners with four equivalent NaTb12 cuboctahedra, corners with fourteen TbNa4Tb8 cuboctahedra, edges with six equivalent NaTb12 cuboctahedra, edges with twelve TbNa4Tb8 cuboctahedra, faces with four equivalent NaTb12 cuboctahedra, and faces with sixteen TbNa4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.54–3.67 Å. In the third Tb site, Tb is bonded to four equivalent Na and eight Tb atoms to form TbNa4Tb8 cuboctahedra that share corners with four equivalent NaTb12 cuboctahedra, corners with fourteen TbNa4Tb8 cuboctahedra, edges with six equivalent NaTb12 cuboctahedra, edges with twelve TbNa4Tb8 cuboctahedra, faces with four equivalent NaTb12 cuboctahedra, and faces with sixteen TbNa4Tb8 cuboctahedra.

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Materials Data on Tb2Co14B by Materials Project

Tb2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Tb–Co bond distances ranging from 2.92–3.19 Å. Both Tb–B bond lengths are 3.10 Å. In the second Tb site, Tb is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Tb–Co bond distances ranging from 2.93–3.28 Å. The Tb–B bond length is 2.80 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two Tb and ten Co atoms to form a mixture of distorted edge, face, and corner-sharing CoTb2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.57 Å. In the second Co site, Co is bonded to four Tb and eight Co atoms to form a mixture of face and corner-sharing CoTb4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Tb, four Co, and two equivalent B atoms. There are two shorter (2.43 Å) and two longer (2.68 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Tb and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.72 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Tb, seven Co, and one B atom. The Co–Co bond length is 2.53 Å. The Co–B bond length is 2.03 Å. In the sixth Co site, Co is bonded to three Tb and nine Co atoms to form distorted CoTb3Co9 cuboctahedra that share corners with fourteen CoTb2Co10 cuboctahedra, edges with three CoTb3Co9 cuboctahedra, and faces with twelve CoTb2Co10 cuboctahedra. The Co–Co bond length is 2.38 Å. B is bonded in a 6-coordinate geometry to three Tb and six Co atoms.

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Materials Data on Tb2Pr by Materials Project

Tb2Pr is alpha Samarium-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to nine Tb and three equivalent Pr atoms to form TbTb9Pr3 cuboctahedra that share corners with three equivalent PrTb6Pr6 cuboctahedra, corners with twelve TbTb9Pr3 cuboctahedra, edges with nine equivalent PrTb6Pr6 cuboctahedra, edges with twelve TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. There are three shorter (3.53 Å) and six longer (3.62 Å) Tb–Tb bond lengths. All Tb–Pr bond lengths are 3.66 Å. In the second Tb site, Tb is bonded to nine Tb and three equivalent Pr atoms to form TbTb9Pr3 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with twelve TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with twelve TbTb9Pr3 cuboctahedra, faces with seven equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. All Tb–Tb bond lengths are 3.62 Å. All Tb–Pr bond lengths are 3.66 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Tb and six equivalent Pr atoms to form PrTb6Pr6 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with nine TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with fifteen TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. All Pr–Pr bond lengths are 3.62 Å. In the second Pr site, Pr is bonded to six Tb and six equivalent Pr atoms to form PrTb6Pr6 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with nine TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with fifteen TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. All Pr–Tb bond lengths are 3.66 Å. All Pr–Pr bond lengths are 3.62 Å.

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Materials Data on Tb3Si2Ni by Materials Project

Tb3NiSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to three equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and two longer (3.00 Å) Tb–Ni bond lengths. There are a spread of Tb–Si bond distances ranging from 2.96–3.03 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Tb–Ni bond length is 2.84 Å. There are a spread of Tb–Si bond distances ranging from 2.98–3.18 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to two equivalent Ni and five Si atoms. Both Tb–Ni bond lengths are 2.83 Å. There are a spread of Tb–Si bond distances ranging from 2.95–3.61 Å. Ni is bonded in a 9-coordinate geometry to six Tb and three Si atoms. All Ni–Si bond lengths are 2.45 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Ni atom.

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Materials Data on Tb6Al3Si by Materials Project

Tb6Al3Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to four Al and two Si atoms. There are a spread of Tb–Al bond distances ranging from 3.04–3.35 Å. There are one shorter (2.98 Å) and one longer (3.16 Å) Tb–Si bond lengths. In the second Tb site, Tb is bonded to five Al atoms to form a mixture of distorted edge and corner-sharing TbAl5 trigonal bipyramids. There are a spread of Tb–Al bond distances ranging from 3.14–3.48 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Tb–Al bond distances ranging from 3.01–3.70 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Tb atoms. In the second Al site, Al is bonded in a 10-coordinate geometry to nine Tb and one Al atom. The Al–Al bond length is 2.74 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Tb atoms.

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Materials Data on Tb5Bi3 by Materials Project

Tb5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to five Bi atoms to form distorted TbBi5 trigonal bipyramids that share corners with six equivalent TbBi6 octahedra, corners with four equivalent TbBi5 square pyramids, edges with two equivalent TbBi6 octahedra, an edgeedge with one TbBi5 square pyramid, edges with two equivalent TbBi5 trigonal bipyramids, and a faceface with one TbBi5 square pyramid. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Tb–Bi bond distances ranging from 3.15–3.39 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Tb–Bi bond distances ranging from 3.12–3.52 Å. In the third Tb site, Tb is bonded to five Bi atoms to form distorted TbBi5 square pyramids that share corners with five equivalent TbBi6 octahedra, corners with four equivalent TbBi5 trigonal bipyramids, an edgeedge with one TbBi6 octahedra, edges with two equivalent TbBi5 square pyramids, an edgeedge with one TbBi5 trigonal bipyramid, a faceface with one TbBi6 octahedra, and a faceface with one TbBi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Tb–Bi bond distances ranging from 3.21–3.28 Å. In the fourth Tb site, Tb is bonded to six Bi atoms to form distorted TbBi6 octahedra that share corners with five equivalent TbBi5 square pyramids, corners with six equivalent TbBi5 trigonal bipyramids, an edgeedge with one TbBi5 square pyramid, edges with two equivalent TbBi5 trigonal bipyramids, faces with two equivalent TbBi6 octahedra, and a faceface with one TbBi5 square pyramid. There are a spread of Tb–Bi bond distances ranging from 3.15–3.46 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Tb atoms.

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Materials Data on Tb4H9 by Materials Project

Tb4H9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. In the second Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. In the third Tb site, Tb is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Tb–H bond distances ranging from 2.22–2.60 Å. In the fourth Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to four Tb atoms to form HTb4 tetrahedra that share corners with three equivalent HTb6 octahedra, corners with sixteen equivalent HTb4 tetrahedra, edges with six equivalent HTb4 tetrahedra, and a faceface with one HTb6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. In the second H site, H is bonded to six Tb atoms to form HTb6 octahedra that share corners with four equivalent HTb6 octahedra, corners with twenty-four equivalent HTb4 tetrahedra, and faces with eight equivalent HTb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Tb4CdCo by Materials Project

Tb4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Tb–Co bond lengths are 2.77 Å. Both Tb–Cd bond lengths are 3.47 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Tb–Co bond lengths are 2.78 Å. All Tb–Cd bond lengths are 3.45 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Tb–Co bond lengths are 3.43 Å. Both Tb–Cd bond lengths are 3.25 Å. Co is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.

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Materials Data on Tb4InIr by Materials Project

Tb4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Tb–Ir bond lengths are 2.86 Å. All Tb–In bond lengths are 3.47 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Tb–Ir bond lengths are 2.83 Å. Both Tb–In bond lengths are 3.49 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Tb–Ir bond lengths are 3.48 Å. Both Tb–In bond lengths are 3.27 Å. Ir is bonded in a 6-coordinate geometry to nine Tb atoms. In is bonded in a 12-coordinate geometry to nine Tb and three equivalent In atoms. All In–In bond lengths are 3.21 Å.

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Materials Data on Tb4CdRh by Materials Project

Tb4RhCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Tb–Rh bond lengths are 2.84 Å. All Tb–Cd bond lengths are 3.44 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Cd atoms. Both Tb–Rh bond lengths are 3.51 Å. Both Tb–Cd bond lengths are 3.28 Å. In the third Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent Cd atoms. Both Tb–Rh bond lengths are 2.83 Å. Both Tb–Cd bond lengths are 3.51 Å. Rh is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.

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Materials Data on Tb3P4Pd7 by Materials Project

Tb3Pd7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to ten Pd and four P atoms. There are a spread of Tb–Pd bond distances ranging from 2.98–3.19 Å. There are two shorter (2.95 Å) and two longer (2.99 Å) Tb–P bond lengths. In the second Tb site, Tb is bonded in a 6-coordinate geometry to ten Pd and six P atoms. There are a spread of Tb–Pd bond distances ranging from 3.24–3.49 Å. There are two shorter (2.96 Å) and four longer (3.00 Å) Tb–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five Tb, three Pd, and four P atoms. There are one shorter (2.80 Å) and two longer (2.89 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.47–2.58 Å. In the second Pd site, Pd is bonded to four Tb, five Pd, and three P atoms to form a mixture of distorted corner, edge, and face-sharing PdTb4P3Pd5 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.93 Å) Pd–Pd bond lengths. All Pd–P bond lengths are 2.48 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four Tb, five Pd, and three equivalent P atoms. There are two shorter (2.88 Å) and one longer (3.08 Å) Pd–Pd bond lengths. There are two shorter (2.51 Å) and one longer (2.65 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Tb, six Pd, and two equivalent P atoms to form distorted face-sharing PdTb4P2Pd6 cuboctahedra. Both Pd–P bond lengths are 2.46 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Tb and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Tb and six Pd atoms.

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Materials Data on Tb4InRh by Materials Project

Tb4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Tb–Rh bond lengths are 2.84 Å. Both Tb–In bond lengths are 3.52 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Tb–Rh bond lengths are 2.85 Å. All Tb–In bond lengths are 3.46 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Tb–Rh bond lengths are 3.50 Å. Both Tb–In bond lengths are 3.27 Å. Rh is bonded in a 6-coordinate geometry to nine Tb atoms. In is bonded in a 12-coordinate geometry to nine Tb and three equivalent In atoms. All In–In bond lengths are 3.20 Å.

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Materials Data on TbIn2Ni by Materials Project

TbNiIn2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 1-coordinate geometry to three equivalent Ni and ten In atoms. There are a spread of Tb–Ni bond distances ranging from 2.96–3.15 Å. There are a spread of Tb–In bond distances ranging from 3.20–3.45 Å. In the second Tb site, Tb is bonded in a 1-coordinate geometry to three equivalent Ni and ten In atoms. There are a spread of Tb–Ni bond distances ranging from 2.97–3.14 Å. There are a spread of Tb–In bond distances ranging from 3.20–3.45 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Tb and six In atoms. There are a spread of Ni–In bond distances ranging from 2.68–2.74 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Tb and six In atoms. There are a spread of Ni–In bond distances ranging from 2.68–2.74 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Tb, three Ni, and four In atoms. There are a spread of In–In bond distances ranging from 2.97–3.22 Å. In the second In site, In is bonded in a 12-coordinate geometry to five Tb, three Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.09–3.21 Å. In the third In site, In is bonded in a 12-coordinate geometry to five Tb, three Ni, and four In atoms. The In–In bond length is 2.97 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to five Tb, three Ni, and four In atoms.

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Materials Data on Tb5Bi3 by Materials Project

Tb5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Tb–Bi bond distances ranging from 3.11–3.56 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Tb–Bi bond distances ranging from 3.15–3.54 Å. In the third Tb site, Tb is bonded to five Bi atoms to form distorted edge-sharing TbBi5 square pyramids. There are a spread of Tb–Bi bond distances ranging from 3.19–3.27 Å. In the fourth Tb site, Tb is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Tb–Bi bond distances ranging from 3.08–3.39 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Tb atoms.

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