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DOE OSTI2020

Materials Data on Tb2Al3Si2 by Materials Project

Tb2Al3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six Al and five equivalent Si atoms. There are a spread of Tb–Al bond distances ranging from 3.03–3.26 Å. There are a spread of Tb–Si bond distances ranging from 2.90–3.02 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Tb and two equivalent Si atoms. Both Al–Si bond lengths are 2.62 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to four equivalent Tb and two equivalent Si atoms. Both Al–Si bond lengths are 2.73 Å. Si is bonded in a 9-coordinate geometry to five equivalent Tb, three Al, and one Si atom. The Si–Si bond length is 2.39 Å.

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Materials Data on TbNiGe2 by Materials Project

TbNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.18 Å. There are a spread of Tb–Ge bond distances ranging from 3.12–3.24 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.30–2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tb, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Ni atoms.

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Materials Data on Rb2Tb3AlF16 by Materials Project

Rb2AlTb3F16 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.13–3.51 Å. Tb+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tb–F bond distances ranging from 2.26–2.37 Å. Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.83 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Tb+3.67+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Tb+3.67+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Tb+3.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Tb+3.67+, and one Al3+ atom.

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Materials Data on TbInPt by Materials Project

TbPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.14 Å) Tb–Pt bond lengths. There are two shorter (3.22 Å) and four longer (3.36 Å) Tb–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent In atoms. All Pt–In bond lengths are 2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent In atoms. All Pt–In bond lengths are 2.90 Å. In is bonded in a 10-coordinate geometry to six equivalent Tb and four Pt atoms.

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Materials Data on Tb2Zn17 by Materials Project

Tb2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.10–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Tb and nine Zn atoms to form distorted ZnTb3Zn9 cuboctahedra that share corners with fifteen ZnTb2Zn10 cuboctahedra, edges with eight ZnTb3Zn9 cuboctahedra, and faces with ten ZnTb3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.86 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.97 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to one Tb and thirteen Zn atoms. There are one shorter (2.65 Å) and three longer (2.74 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Tb and ten Zn atoms to form ZnTb2Zn10 cuboctahedra that share corners with fourteen ZnTb2Zn10 cuboctahedra, edges with six equivalent ZnTb3Zn9 cuboctahedra, and faces with ten ZnTb3Zn9 cuboctahedra.

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Materials Data on TbRe2SiC by Materials Project

TbRe2SiC crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to three equivalent Si and four C atoms. There are one shorter (3.03 Å) and two longer (3.14 Å) Tb–Si bond lengths. All Tb–C bond lengths are 2.74 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.49 Å) and two longer (2.51 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. In the second Re site, Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.48 Å) and two longer (2.50 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si is bonded in a 9-coordinate geometry to three equivalent Tb and six Re atoms. There are two inequivalent C sites. In the first C site, C is bonded to four equivalent Tb and two equivalent Re atoms to form a mixture of edge and corner-sharing CTb4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°. In the second C site, C is bonded to four equivalent Tb and two equivalent Re atoms to form a mixture of edge and corner-sharing CTb4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.

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Materials Data on Tb2Fe17 by Materials Project

Tb2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.01–3.27 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, edges with six equivalent FeTb3Fe9 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.77 Å. In the third Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeTb3Fe9 cuboctahedra. There are two shorter (2.46 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å.

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Materials Data on TbInNi by Materials Project

TbNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.95 Å) and one longer (3.08 Å) Tb–Ni bond lengths. There are two shorter (3.14 Å) and four longer (3.29 Å) Tb–In bond lengths. 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 equivalent In atoms. All Ni–In bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent In atoms. All Ni–In bond lengths are 2.84 Å. In is bonded in a 10-coordinate geometry to six equivalent Tb and four Ni atoms.

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Materials Data on LiTb3 by Materials Project

LiTb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Tb atoms to form LiTb12 cuboctahedra that share corners with six equivalent LiTb12 cuboctahedra, corners with twelve equivalent TbLi4Tb8 cuboctahedra, edges with eighteen equivalent TbLi4Tb8 cuboctahedra, faces with eight equivalent LiTb12 cuboctahedra, and faces with twelve equivalent TbLi4Tb8 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.51 Å) Li–Tb bond lengths. Tb is bonded to four equivalent Li and eight equivalent Tb atoms to form TbLi4Tb8 cuboctahedra that share corners with four equivalent LiTb12 cuboctahedra, corners with fourteen equivalent TbLi4Tb8 cuboctahedra, edges with six equivalent LiTb12 cuboctahedra, edges with twelve equivalent TbLi4Tb8 cuboctahedra, faces with four equivalent LiTb12 cuboctahedra, and faces with sixteen equivalent TbLi4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.45–3.56 Å.

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Materials Data on Tb2Co3Ge5 by Materials Project

Tb2Co3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.89–3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.31–2.42 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.41–2.69 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, three Co, and two Ge atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent Tb, three Co, and four Ge atoms. Both Ge–Ge bond lengths are 2.87 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tb, three Co, and four Ge atoms.

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Materials Data on TbSc by Materials Project

TbSc crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Tb and six equivalent Sc atoms to form distorted TbTb6Sc6 cuboctahedra that share corners with eighteen equivalent TbTb6Sc6 cuboctahedra, edges with six equivalent TbTb6Sc6 cuboctahedra, edges with twelve equivalent ScTb6Sc6 cuboctahedra, faces with eight equivalent TbTb6Sc6 cuboctahedra, and faces with twelve equivalent ScTb6Sc6 cuboctahedra. All Tb–Tb bond lengths are 3.50 Å. All Tb–Sc bond lengths are 3.37 Å. Sc is bonded to six equivalent Tb and six equivalent Sc atoms to form distorted ScTb6Sc6 cuboctahedra that share corners with eighteen equivalent ScTb6Sc6 cuboctahedra, edges with six equivalent ScTb6Sc6 cuboctahedra, edges with twelve equivalent TbTb6Sc6 cuboctahedra, faces with eight equivalent ScTb6Sc6 cuboctahedra, and faces with twelve equivalent TbTb6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.50 Å.

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Materials Data on TbFeSi2 by Materials Project

TbFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.09 Å) and two longer (3.10 Å) Tb–Fe bond lengths. There are a spread of Tb–Si bond distances ranging from 3.04–3.13 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Si atoms. There are two shorter (2.24 Å) and two longer (2.27 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tb and three Si atoms. There are two shorter (2.35 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Fe, and one Si atom.

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Materials Data on TbFeNi4 by Materials Project

TbNi4Fe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Tb–Fe bond lengths are 2.85 Å. There are three shorter (2.85 Å) and twelve longer (3.16 Å) Tb–Ni bond lengths. Fe is bonded to three equivalent Tb and nine Ni atoms to form distorted FeTb3Ni9 cuboctahedra that share corners with twenty-one NiTb3Fe3Ni6 cuboctahedra, edges with six equivalent FeTb3Ni9 cuboctahedra, faces with two equivalent FeTb3Ni9 cuboctahedra, and faces with twenty-one NiTb3Fe3Ni6 cuboctahedra. There are six shorter (2.43 Å) and three longer (2.85 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Tb, three equivalent Fe, and six equivalent Ni atoms to form distorted NiTb3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeTb3Ni9 cuboctahedra, corners with twelve equivalent NiTb4Fe2Ni6 cuboctahedra, edges with six equivalent NiTb3Fe3Ni6 cuboctahedra, faces with three equivalent FeTb3Ni9 cuboctahedra, and faces with twenty NiTb3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the second Ni site, Ni is bonded to four equivalent Tb, two equivalent Fe, and six Ni atoms to form NiTb4Fe2Ni6 cuboctahedra that share corners with four equivalent FeTb3Ni9 cuboctahedra, corners with twenty NiTb3Fe3Ni6 cuboctahedra, edges with ten equivalent NiTb4Fe2Ni6 cuboctahedra, faces with six equivalent FeTb3Ni9 cuboctahedra, and faces with sixteen NiTb3Fe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths.

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Materials Data on Tb2(Al3Rh)3 by Materials Project

Tb2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tb–Al bond distances ranging from 3.06–3.16 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.56–2.63 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.57–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tb and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Rh atoms.

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Materials Data on CaTb3 by Materials Project

CaTb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Tb atoms to form CaTb12 cuboctahedra that share corners with twelve equivalent CaTb12 cuboctahedra, edges with twenty-four equivalent TbCa4Tb8 cuboctahedra, faces with six equivalent CaTb12 cuboctahedra, and faces with twelve equivalent TbCa4Tb8 cuboctahedra. All Ca–Tb bond lengths are 3.61 Å. Tb is bonded to four equivalent Ca and eight equivalent Tb atoms to form TbCa4Tb8 cuboctahedra that share corners with twelve equivalent TbCa4Tb8 cuboctahedra, edges with eight equivalent CaTb12 cuboctahedra, edges with sixteen equivalent TbCa4Tb8 cuboctahedra, faces with four equivalent CaTb12 cuboctahedra, and faces with fourteen equivalent TbCa4Tb8 cuboctahedra. All Tb–Tb bond lengths are 3.61 Å.

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Materials Data on Tb3Er by Materials Project

ErTb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Tb atoms to form ErTb12 cuboctahedra that share corners with twelve equivalent ErTb12 cuboctahedra, edges with twenty-four equivalent TbTb8Er4 cuboctahedra, faces with six equivalent ErTb12 cuboctahedra, and faces with twelve equivalent TbTb8Er4 cuboctahedra. All Er–Tb bond lengths are 3.54 Å. Tb is bonded to four equivalent Er and eight equivalent Tb atoms to form TbTb8Er4 cuboctahedra that share corners with twelve equivalent TbTb8Er4 cuboctahedra, edges with eight equivalent ErTb12 cuboctahedra, edges with sixteen equivalent TbTb8Er4 cuboctahedra, faces with four equivalent ErTb12 cuboctahedra, and faces with fourteen equivalent TbTb8Er4 cuboctahedra. All Tb–Tb bond lengths are 3.54 Å.

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Materials Data on TbSnIr by Materials Project

TbIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.02 Å) and one longer (3.05 Å) Tb–Ir bond lengths. There are two shorter (3.20 Å) and four longer (3.33 Å) Tb–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.82 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tb and four Ir atoms.

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Materials Data on TbBiRh by Materials Project

TbRhBi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Rh and six equivalent Bi atoms. There are four shorter (3.08 Å) and one longer (3.10 Å) Tb–Rh bond lengths. There are two shorter (3.26 Å) and four longer (3.38 Å) Tb–Bi bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Bi atoms. All Rh–Bi bond lengths are 2.85 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Bi atoms. All Rh–Bi bond lengths are 2.88 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Tb and four Rh atoms.

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