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DOE OSTI2020

Materials Data on Ba16Tb8Nb5(SnO16)3 by Materials Project

Ba16Tb8Nb5(SnO16)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four TbO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.10 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four TbO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.15 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. There are eight inequivalent Tb+3.38+ sites. In the first Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.17 Å) and five longer (2.28 Å) Tb–O bond lengths. In the second Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.26–2.29 Å. In the third Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.20–2.29 Å. In the fourth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two NbO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.23–2.30 Å. In the fifth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two SnO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.21–2.28 Å. In the sixth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, a cornercorner with one NbO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.18–2.29 Å. In the seventh Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, a cornercorner with one SnO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.20–2.28 Å. In the eighth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, a cornercorner with one NbO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.19–2.33 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Nb–O bond lengths are 2.03 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and five longer (2.03 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sn–O bond distances ranging from 2.06–2.22 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sn–O bond distances ranging from 2.07–2.22 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Tb+3.38+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nb5+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Sn4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nb5+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Tb+3.38+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Mg by Materials Project

MgTb5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Tb atoms to form MgTb12 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with six equivalent MgTb12 cuboctahedra, edges with twelve TbTb10Mg2 cuboctahedra, and faces with twenty TbTb10Mg2 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.56 Å) Mg–Tb bond lengths. There are eight inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the second Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb9Mg3 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the third Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the fourth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are one shorter (3.44 Å) and three longer (3.56 Å) Tb–Tb bond lengths. In the fifth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. There are a spread of Tb–Tb bond distances ranging from 3.44–3.56 Å. In the sixth Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb9Mg3 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are one shorter (3.44 Å) and one longer (3.51 Å) Tb–Tb bond lengths. In the seventh Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. There are one shorter (3.44 Å) and three longer (3.56 Å) Tb–Tb bond lengths. In the eighth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. The Tb–Tb bond length is 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb10B7C10 by Materials Project

Tb10B7C10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Tb10B7C10 sheets oriented in the (0, 0, 1) direction. there are ten inequivalent Tb+3.10+ sites. In the first Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.53–2.67 Å. In the second Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–90°. There are a spread of Tb–C bond distances ranging from 2.32–2.64 Å. In the third Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.32–2.60 Å. In the fourth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.52–2.69 Å. In the fifth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.31–2.59 Å. In the sixth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share a cornercorner with one TbC6 octahedra, corners with four TbC5 square pyramids, and edges with eight TbC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–C bond distances ranging from 2.50–2.59 Å. In the seventh Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.52–2.69 Å. In the eighth Tb+3.10+ site, Tb+3.10+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TbC6 octahedra. There are a spread of Tb–C bond distances ranging from 2.53–2.85 Å. In the ninth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.51–2.69 Å. In the tenth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.31–2.64 Å. There are eight inequivalent B+1.29+ sites. In the first B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the second B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the third B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.47 Å. In the fourth B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.47 Å. In the fifth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.49 Å. In the sixth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the seventh B+1.29+ site, B+1.29+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.47 Å. In the eighth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. There are ten inequivalent C4- sites. In the first C4- site, C4- is bonded to six Tb+3.10+ atoms to form a mixture of corner and edge-sharing CTb6 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. In the second C4- site, C4- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one B+1.29+ atom. In the third C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the fourth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with five CTb6 octahedra and edges with six CTb5B octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with seven CTb6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with six CTb6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the seventh C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with six CTb6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the eighth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with seven CTb6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the ninth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the tenth C4- site, C4- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one B+1.29+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb23Cd4Rh7 by Materials Project

Tb23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Tb–Rh bond lengths are 2.82 Å. There are one shorter (3.57 Å) and one longer (3.58 Å) Tb–Cd bond lengths. In the second Tb site, Tb is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.87 Å) and one longer (2.94 Å) Tb–Rh bond lengths. In the third Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.79 Å) and one longer (2.82 Å) Tb–Rh bond lengths. Both Tb–Cd bond lengths are 3.56 Å. In the fourth Tb site, Tb is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are one shorter (2.83 Å) and two longer (2.85 Å) Tb–Rh bond lengths. There are two shorter (3.45 Å) and one longer (3.49 Å) Tb–Cd bond lengths. In the fifth Tb site, Tb is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Tb–Rh bond lengths are 3.54 Å. The Tb–Cd bond length is 3.28 Å. In the sixth Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Tb–Rh bond lengths are 2.84 Å. In the seventh Tb site, Tb is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.80 Å) and two longer (3.49 Å) Tb–Rh bond lengths. The Tb–Cd bond length is 3.30 Å. In the eighth Tb site, Tb is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.41 Å) and one longer (3.53 Å) Tb–Rh bond lengths. Both Tb–Cd bond lengths are 3.32 Å. In the ninth 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 2.83 Å. All Tb–Cd bond lengths are 3.45 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Tb atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Tb atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Tb atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Tb and three equivalent Cd atoms to form distorted face-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å. In the second Cd site, Cd is bonded to nine Tb and three Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb9Ni24Sn49 by Materials Project

Tb9Ni24Sn49 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are a spread of Tb–Ni bond distances ranging from 3.27–3.32 Å. There are a spread of Tb–Sn bond distances ranging from 3.30–3.63 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are a spread of Tb–Ni bond distances ranging from 3.28–3.30 Å. There are a spread of Tb–Sn bond distances ranging from 3.30–3.66 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are four shorter (3.28 Å) and two longer (3.30 Å) Tb–Ni bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.33–3.63 Å. In the fourth Tb site, Tb is bonded in a cuboctahedral geometry to twelve Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.40–3.45 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.68 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.71 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to two Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.69 Å. In the fifth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.71 Å. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. In the seventh Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.67 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.69 Å. There are seventeen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two Tb, three Ni, and one Sn atom. The Sn–Sn bond length is 3.30 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three Tb and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three Tb and three Ni atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two Tb, three Ni, and one Sn atom. The Sn–Sn bond length is 3.30 Å. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Tb, three Ni, and one Sn atom. The Sn–Sn bond length is 3.27 Å. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to three Tb and three Ni atoms. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Tb, three Ni, and one Sn atom. The Sn–Sn bond length is 3.34 Å. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to three Tb and three Ni atoms. In the ninth Sn site, Sn is bonded in a 3-coordinate geometry to two Tb and three Ni atoms. In the tenth Sn site, Sn is bonded in a 3-coordinate geometry to two Tb and three Ni atoms. In the eleventh Sn site, Sn is bonded in a 3-coordinate geometry to two Tb and three Ni atoms. In the twelfth Sn site, Sn is bonded in a 3-coordinate geometry to two Tb and three Ni atoms. In the thirteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Tb and three Ni atoms. In the fourteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Tb and three Ni atoms. In the fifteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Tb and three Ni atoms. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Tb and three Ni atoms. In the seventeenth Sn site, Sn is bonded in a cuboctahedral geometry to twelve Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb8Ni18P11 by Materials Project

Tb8Ni18P11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.96–3.07 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. In the second Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.91–2.97 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.92–3.07 Å. There are two shorter (2.89 Å) and four longer (2.95 Å) Tb–P bond lengths. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Tb–Ni bond distances ranging from 2.88–3.16 Å. All Tb–P bond lengths are 3.02 Å. In the fifth Tb site, Tb is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing TbNi6P6 cuboctahedra. All Tb–Ni bond lengths are 2.97 Å. All Tb–P bond lengths are 2.94 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three Tb, one Ni, and three P atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.21 Å) and two longer (2.34 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb and eight Ni atoms. There are two shorter (2.39 Å) and four longer (2.44 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge and face-sharing NiTb4P4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiTb4P4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.34 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.20 Å) and one longer (2.26 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to six Tb and three P atoms. There are one shorter (2.23 Å) and two longer (2.25 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Tb, four equivalent Ni, and one P atom. The Ni–P bond length is 2.16 Å. In the eighth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.33 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.25 Å) Ni–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Tb and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six equivalent Tb and three equivalent Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the sixth P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb20In40Rh19 by Materials Project

Tb20Rh19In40 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 9-coordinate geometry to four Rh and ten In atoms. There are a spread of Tb–Rh bond distances ranging from 3.07–3.60 Å. There are a spread of Tb–In bond distances ranging from 3.19–3.75 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Rh and eight In atoms. There are two shorter (3.05 Å) and two longer (3.09 Å) Tb–Rh bond lengths. There are six shorter (3.35 Å) and two longer (3.36 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 2-coordinate geometry to three Rh and seven In atoms. There are two shorter (2.93 Å) and one longer (3.48 Å) Tb–Rh bond lengths. There are a spread of Tb–In bond distances ranging from 3.12–3.43 Å. In the fourth Tb site, Tb is bonded in a 2-coordinate geometry to three Rh and seven In atoms. There are two shorter (2.95 Å) and one longer (3.47 Å) Tb–Rh bond lengths. There are a spread of Tb–In bond distances ranging from 3.13–3.47 Å. In the fifth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Tb–Rh bond lengths are 3.00 Å. There are a spread of Tb–In bond distances ranging from 3.28–3.47 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to five Tb and five In atoms. There are a spread of Rh–In bond distances ranging from 2.82–2.88 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to four Tb and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–3.01 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.72 Å) and four longer (2.91 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.74 Å) and four longer (2.90 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.69 Å) and four longer (2.91 Å) Rh–In bond lengths. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to four Tb and six In atoms. There are a spread of Rh–In bond distances ranging from 2.74–2.99 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four Tb and two equivalent Rh atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Tb and three Rh atoms. In the third In site, In is bonded in a 11-coordinate geometry to four Tb, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.33 Å. In the fourth In site, In is bonded in a 11-coordinate geometry to four Tb, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.32 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to two equivalent Tb, two Rh, and one In atom. The In–In bond length is 3.23 Å. In the sixth In site, In is bonded in a 2-coordinate geometry to five Tb, three Rh, and five In atoms. Both In–In bond lengths are 3.27 Å. In the seventh In site, In is bonded in a 3-coordinate geometry to two equivalent Tb, three Rh, and one In atom. The In–In bond length is 3.22 Å. In the eighth In site, In is bonded in a 7-coordinate geometry to five Tb, three Rh, and five In atoms. In the ninth In site, In is bonded in a 3-coordinate geometry to four Tb and three Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb17Mg11Ni8 by Materials Project

Mg11Tb17Ni8 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Tb atoms. The Mg–Mg bond length is 3.10 Å. There are four shorter (3.32 Å) and four longer (3.46 Å) Mg–Tb bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Tb atoms. The Mg–Mg bond length is 3.10 Å. There are four shorter (3.32 Å) and four longer (3.50 Å) Mg–Tb bond lengths. In the third Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Tb atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Tb bond distances ranging from 3.32–3.50 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight Tb atoms. There are four shorter (3.27 Å) and four longer (3.28 Å) Mg–Tb bond lengths. In the fifth Mg site, Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.95 Å. There are seven inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to six Mg and two equivalent Ni atoms. Both Tb–Ni bond lengths are 2.76 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to six Mg and two equivalent Ni atoms. Both Tb–Ni bond lengths are 2.76 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.91 Å. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.89 Å. In the fifth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.91 Å. In the sixth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.89 Å. In the seventh Tb site, Tb is bonded in a square co-planar geometry to four equivalent Ni atoms. All Tb–Ni bond lengths are 2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to seven Tb atoms. In the second Ni site, Ni is bonded in a 7-coordinate geometry to one Mg and six Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb16B4Br23 by Materials Project

Tb16B4Br23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.87–3.03 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with three TbB2Br4 octahedra and edges with seven TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Tb–B bond length is 2.48 Å. There are a spread of Tb–Br bond distances ranging from 2.83–3.07 Å. In the third Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. The Tb–B bond length is 2.51 Å. There are a spread of Tb–Br bond distances ranging from 2.81–3.17 Å. In the fourth Tb site, Tb is bonded to two B and four Br atoms to form a mixture of distorted edge and corner-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are one shorter (2.57 Å) and one longer (2.66 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.89–3.13 Å. In the fifth Tb site, Tb is bonded to three B and three Br atoms to form a mixture of edge and corner-sharing TbB3Br3 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.73 Å) and one longer (2.79 Å) Tb–B bond lengths. There are one shorter (3.00 Å) and two longer (3.06 Å) Tb–Br bond lengths. There are two inequivalent B sites. In the first B site, B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. In the second B site, B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to four equivalent Tb atoms. In the second Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Tb atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the sixth Br site, Br is bonded in a distorted square co-planar geometry to four Tb atoms. In the seventh Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the eighth Br site, Br is bonded in an L-shaped geometry to two equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6In23Pt12 by Materials Project

Tb6Pt12In23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to four Pt and eleven In atoms. There are two shorter (3.07 Å) and two longer (3.39 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.24–3.66 Å. In the second Tb site, Tb is bonded in a 1-coordinate geometry to five Pt and ten In atoms. There are a spread of Tb–Pt bond distances ranging from 2.88–3.33 Å. There are a spread of Tb–In bond distances ranging from 3.23–3.60 Å. In the third Tb site, Tb is bonded in a 10-coordinate geometry to four Pt and ten In atoms. There are two shorter (3.22 Å) and two longer (3.37 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.24–3.48 Å. There are six inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Tb and six In atoms. There are a spread of Pt–In bond distances ranging from 2.73–3.01 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.75–2.83 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.89 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Tb and eight In atoms. There are a spread of Pt–In bond distances ranging from 2.77–3.21 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.73–2.91 Å. In the sixth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.78–2.89 Å. There are twelve inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to three Tb and four Pt atoms. In the second In site, In is bonded in a 3-coordinate geometry to one Tb and four Pt atoms. In the third In site, In is bonded in a 5-coordinate geometry to two Tb, five Pt, and two equivalent In atoms. Both In–In bond lengths are 3.28 Å. In the fourth In site, In is bonded in a 3-coordinate geometry to three Tb, three Pt, and one In atom. The In–In bond length is 3.03 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to three Tb and three Pt atoms. In the sixth In site, In is bonded in a 3-coordinate geometry to three equivalent Tb and three equivalent Pt atoms. In the seventh In site, In is bonded in a 4-coordinate geometry to three Tb and four Pt atoms. In the eighth In site, In is bonded in a 4-coordinate geometry to one Tb and four Pt atoms. In the ninth In site, In is bonded in a 3-coordinate geometry to four Tb and three Pt atoms. In the tenth In site, In is bonded in a 4-coordinate geometry to three Tb and four Pt atoms. In the eleventh In site, In is bonded in a distorted linear geometry to four equivalent Tb and two equivalent Pt atoms. In the twelfth In site, In is bonded in a 12-coordinate geometry to three equivalent Tb, four Pt, and five In atoms. Both In–In bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3SmFe34 by Materials Project

Tb3SmFe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.03–3.28 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. In the third Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.29 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded to one Tb, one Sm, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTbSmFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded to two Tb and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the third Fe site, Fe is bonded to one Tb, one Sm, and ten Fe atoms to form FeTbSmFe10 cuboctahedra that share corners with fourteen FeTb2SmFe9 cuboctahedra, edges with six FeTb2SmFe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the fourth Fe site, Fe is bonded to two Tb and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.76 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.77 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are one shorter (2.41 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are one shorter (2.42 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are two shorter (2.64 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2SmFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the sixteenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Tb, one Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2SmFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the eighteenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the nineteenth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form FeTb2SmFe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTbSm2Fe9 cuboctahedra, and faces with ten FeTb2SmFe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form FeTb2SmFe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTbSm2Fe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to one Tb, two equivalent Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTbSm2Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to three Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTb3Fe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3NdFe34 by Materials Project

Tb3NdFe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.03–3.28 Å. In the third Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.30 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.77 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.78 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.78 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.78 Å. In the fifth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb2NdFe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. In the sixth Fe site, Fe is bonded to two Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb3Fe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb2NdFe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.47 Å. In the eighth Fe site, Fe is bonded to two Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTbNdFe10 cuboctahedra, edges with six FeTb2NdFe9 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. In the ninth Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.63 Å. In the tenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTb3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the eleventh Fe site, Fe is bonded to two Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTbNdFe10 cuboctahedra, edges with eight FeTb2Fe10 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.63 Å. In the twelfth Fe site, Fe is bonded to three Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with fifteen FeTb2Fe10 cuboctahedra, edges with eight FeTbNdFe10 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the thirteenth Fe site, Fe is bonded to one Tb, two equivalent Nd, and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTbNd2Fe9 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTb3Fe9 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTbNdFe10 cuboctahedra, edges with eight FeTb2Fe10 cuboctahedra, and faces with ten FeTbNdFe10 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded to two Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTb2Fe10 cuboctahedra, edges with eight FeTbNdFe10 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. The Fe–Fe bond length is 2.51 Å. In the twentieth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. In the twenty-first Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. The Fe–Fe bond length is 2.48 Å. In the twenty-second Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. The Fe–Fe bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb10B2Br15 by Materials Project

Tb10B2Br15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with four TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.14 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with five TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 Å. In the third Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedral tilt angles are 6°. The Tb–B bond length is 2.55 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 Å. In the fourth Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.88–3.18 Å. In the fifth Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of edge and corner-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are one shorter (2.66 Å) and one longer (2.68 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.95–3.10 Å. B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a square co-planar geometry to four Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the seventh Br site, Br is bonded in a rectangular see-saw-like geometry to four Tb atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb7Mg3Ge8 by Materials Project

Mg3Tb7Ge8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.79–3.10 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.73–3.15 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.80–3.09 Å. There are seven inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.99–3.32 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.97–3.35 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.98–3.32 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.99–3.35 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.87–3.08 Å. In the sixth Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.88–3.06 Å. In the seventh Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.85–3.06 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tb, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Tb, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Mg, five Tb, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Tb, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to three Mg, four Tb, and one Ge atom. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Tb, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tb, and one Ge atom. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11O20 by Materials Project

Tb11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Tb+3.64+ sites. In the first Tb+3.64+ site, Tb+3.64+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.24–2.30 Å. In the second Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO7 hexagonal pyramid, a cornercorner with one TbO6 octahedra, an edgeedge with one TbO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Tb–O bond distances ranging from 2.30–2.46 Å. In the third Tb+3.64+ site, Tb+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.46 Å. In the fourth Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share a cornercorner with one TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, and an edgeedge with one TbO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Tb–O bond distances ranging from 2.27–2.40 Å. In the fifth Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.59 Å. In the sixth Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11O20 by Materials Project

Tb11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Tb+3.64+ sites. In the first Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.36 Å. In the second Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.65 Å. In the third Tb+3.64+ site, Tb+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.43 Å. In the fourth Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TbO7 hexagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.30–2.36 Å. In the fifth Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TbO7 hexagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.37 Å. In the sixth Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.64+ atoms. In the tenth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11Cd45 by Materials Project

Tb11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.15–3.41 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.17–3.82 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.38 Å) Tb–Cd bond lengths. In the fourth Tb site, Tb is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.27–3.54 Å. In the fifth Tb site, Tb is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.15–3.67 Å. There are thirteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Tb and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.13 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.37 Å. In the third Cd site, Cd is bonded to three Tb and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdTb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.80–3.18 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Tb and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.04 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Tb and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdTb4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.33 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Tb and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.29 Å. In the seventh Cd site, Cd is bonded to four Tb and eight Cd atoms to form distorted CdTb4Cd8 cuboctahedra that share corners with two equivalent CdTb3Cd9 cuboctahedra, edges with two equivalent CdTb4Cd8 cuboctahedra, and faces with twelve CdTb3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Tb and eight Cd atoms. There are one shorter (3.02 Å) and one longer (3.15 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Tb and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Tb and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Tb and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Tb and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Tb and seven Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb14Ag51 by Materials Project

Ag51Tb14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Tb–Ag bond distances ranging from 3.12–3.43 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Tb–Ag bond distances ranging from 3.10–3.36 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of Tb–Ag bond distances ranging from 3.13–3.54 Å. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Tb–Ag bond distances ranging from 3.00–3.41 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Tb–Ag bond distances ranging from 3.13–3.32 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Tb and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.80–2.95 Å. In the second Ag site, Ag is bonded to four Tb and eight Ag atoms to form a mixture of edge and face-sharing AgTb4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.76–2.94 Å. In the third Ag site, Ag is bonded to four Tb and eight Ag atoms to form a mixture of edge and face-sharing AgTb4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.82–2.93 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Tb and eight Ag atoms. All Ag–Ag bond lengths are 2.95 Å. In the fifth Ag site, Ag is bonded in a 11-coordinate geometry to four Tb and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.13 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Tb and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.93 Å) Ag–Ag bond lengths. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Tb and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.79–3.10 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Tb and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.11 Å. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Tb and eight Ag atoms. There are one shorter (2.82 Å) and one longer (2.98 Å) Ag–Ag bond lengths. In the tenth Ag site, Ag is bonded in a 11-coordinate geometry to four Tb and seven Ag atoms. There are one shorter (2.87 Å) and one longer (3.07 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Tb and seven Ag atoms. All Ag–Ag bond lengths are 2.90 Å. In the twelfth Ag site, Ag is bonded in a 11-coordinate geometry to four Tb and seven Ag atoms. The Ag–Ag bond length is 2.87 Å. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Tb and six Ag atoms. Both Ag–Ag bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗