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DOE OSTI2020

Materials Data on Tb4Ga21Ni10 by Materials Project

Tb4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.03 Å) and two longer (3.14 Å) Tb–Ni bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.87–3.41 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.06 Å) and two longer (3.18 Å) Tb–Ni bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.89–3.21 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.76 Å. There are a spread of Ni–Ga bond distances ranging from 2.46–2.57 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.41–2.57 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Tb and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.78 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.62 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Tb, three Ni, and two Ga atoms. There are one shorter (2.59 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Tb, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.86–2.92 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Tb, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–3.08 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Tb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Tb, three Ni, and two Ga atoms. There are one shorter (2.67 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Tb, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, four Ni, and five Ga atoms. There are two shorter (2.77 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Tb, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.94 Å. In the ninth Ga site, Ga is bonded in a 5-coordinate geometry to two Tb, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Tb, four Ni, and five Ga atoms.

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Materials Data on TbGePd by Materials Project

TbPdGe crystallizes in the orthorhombic Imm2 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 Pd and six Ge atoms. All Tb–Pd bond lengths are 3.13 Å. There are four shorter (3.12 Å) and two longer (3.22 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tb–Pd bond distances ranging from 2.98–3.22 Å. There are a spread of Tb–Ge bond distances ranging from 3.06–3.28 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.22 Å) and four longer (3.27 Å) Tb–Pd bond lengths. There are two shorter (3.02 Å) and four longer (3.03 Å) Tb–Ge bond lengths. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Tb–Pd bond distances ranging from 3.06–3.17 Å. There are a spread of Tb–Ge bond distances ranging from 3.09–3.22 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.96 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Tb, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.04 Å. There are two shorter (2.57 Å) and one longer (2.58 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tb and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Tb and four Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb4FeSn8 by Materials Project

Tb4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.20–3.49 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.18–3.34 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Tb–Fe bond lengths are 3.47 Å. There are a spread of Tb–Sn bond distances ranging from 3.31–3.74 Å. In the fourth Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.20–3.50 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Tb and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.49–2.52 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Tb, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.97 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Tb, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the seventh Sn site, Sn is bonded in a 4-coordinate geometry to four Tb, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms.

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Materials Data on Tb11In9Pd4 by Materials Project

Tb11Pd4In9 crystallizes in the orthorhombic Cmmm 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 two equivalent Pd and six In atoms. Both Tb–Pd bond lengths are 2.89 Å. There are four shorter (3.24 Å) and two longer (3.40 Å) Tb–In bond lengths. In the second Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.31 Å) and four longer (3.41 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Pd and six In atoms. All Tb–Pd bond lengths are 2.98 Å. There are two shorter (3.34 Å) and four longer (3.40 Å) Tb–In bond lengths. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Pd and six In atoms. All Tb–Pd bond lengths are 2.94 Å. There are two shorter (3.42 Å) and four longer (3.45 Å) Tb–In bond lengths. In the fifth Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.26 Å. Pd is bonded in a 9-coordinate geometry to six Tb and three In atoms. There are a spread of Pd–In bond distances ranging from 3.05–3.16 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Tb, one Pd, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Tb, one Pd, and one In atom. The In–In bond length is 3.13 Å. In the third In site, In is bonded to eight Tb and four equivalent Pd atoms to form face-sharing InTb8Pd4 cuboctahedra.

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Materials Data on Tb3Rh2 by Materials Project

Tb3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Tb–Rh bond distances ranging from 2.89–3.49 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.73 Å) and two longer (2.85 Å) Tb–Rh bond lengths. In the third Tb site, Tb is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Tb–Rh bond distances ranging from 2.86–3.26 Å. In the fourth Tb site, Tb is bonded in a tetrahedral geometry to four equivalent Rh atoms. All Tb–Rh bond lengths are 2.91 Å. In the fifth Tb site, Tb is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Tb–Rh bond distances ranging from 2.78–3.49 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Tb atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Tb atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Tb atoms. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to ten Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3Fe2Si7 by Materials Project

Tb3Fe2Si7 crystallizes in the orthorhombic Amm2 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 four equivalent Fe and ten Si atoms. All Tb–Fe bond lengths are 3.21 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.11 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Tb–Fe bond lengths are 3.20 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.11 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to two Fe and twelve Si atoms. Both Tb–Fe bond lengths are 3.09 Å. There are a spread of Tb–Si bond distances ranging from 2.88–2.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.23–2.29 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.30 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four Tb and two equivalent Fe atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Tb, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to four Tb and two equivalent Fe atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Tb, one Fe, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to four Tb and two equivalent Fe atoms. In the sixth Si site, Si is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to four Tb and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb11(In3Ge2)2 by Materials Project

Tb11Ge4In6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to four equivalent In and three Ge atoms. There are two shorter (3.38 Å) and two longer (3.46 Å) Tb–In bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.09–3.24 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to four In and three Ge atoms. There are two shorter (3.11 Å) and two longer (3.36 Å) Tb–In bond lengths. All Tb–Ge bond lengths are 3.02 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to three In and four Ge atoms. There are one shorter (3.32 Å) and two longer (3.48 Å) Tb–In bond lengths. There are two shorter (2.84 Å) and two longer (3.36 Å) Tb–Ge bond lengths. In the fourth Tb site, Tb is bonded in a 9-coordinate geometry to eight In and one Ge atom. There are four shorter (3.37 Å) and four longer (3.45 Å) Tb–In bond lengths. The Tb–Ge bond length is 3.54 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Tb and two In atoms. There are one shorter (2.95 Å) and one longer (3.07 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Tb and four In atoms. Both In–In bond lengths are 3.00 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Tb atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbIn2Pd by Materials Project

TbPdIn2 crystallizes in the tetragonal I4mm 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 four equivalent Pd and eight In atoms. All Tb–Pd bond lengths are 3.23 Å. There are four shorter (3.30 Å) and four longer (3.40 Å) Tb–In bond lengths. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Tb–Pd bond lengths are 3.00 Å. There are four shorter (3.38 Å) and four longer (3.39 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 2-coordinate geometry to three Pd and seven In atoms. There are two shorter (3.10 Å) and one longer (3.47 Å) Tb–Pd bond lengths. There are a spread of Tb–In bond distances ranging from 3.16–3.45 Å. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to four Pd and eight In atoms. There are a spread of Tb–Pd bond distances ranging from 3.07–3.27 Å. There are a spread of Tb–In bond distances ranging from 3.22–3.55 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Tb and five In atoms. There are a spread of Pd–In bond distances ranging from 2.81–2.93 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Pd–In bond distances ranging from 2.83–2.86 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to four Tb and six In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.94 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Tb, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.18 Å. In the second In site, In is bonded in a 3-coordinate geometry to three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Tb, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to five Tb and three Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb4C2Br3 by Materials Project

Tb4C2Br3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent C and four Br atoms to form distorted TbC2Br4 octahedra that share corners with four TbC4Br2 octahedra and edges with ten TbC2Br4 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Tb–C bond lengths are 2.43 Å. There are a spread of Tb–Br bond distances ranging from 2.78–3.19 Å. In the second Tb site, Tb is bonded to four C and two equivalent Br atoms to form a mixture of edge and corner-sharing TbC4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–C bond distances ranging from 2.60–2.71 Å. Both Tb–Br bond lengths are 2.96 Å. In the third Tb site, Tb is bonded to three C and three Br atoms to form a mixture of distorted edge and corner-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.51 Å) and one longer (2.55 Å) Tb–C bond lengths. There are one shorter (2.93 Å) and two longer (3.00 Å) Tb–Br bond lengths. In the fourth Tb site, Tb is bonded to three C and three Br atoms to form a mixture of distorted edge and corner-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.46 Å) and one longer (2.56 Å) Tb–C bond lengths. There are one shorter (2.91 Å) and two longer (3.16 Å) Tb–Br bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Tb atoms to form a mixture of edge and corner-sharing CTb6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second C site, C is bonded to six Tb atoms to form edge-sharing CTb6 octahedra. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to four Tb atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the third Br site, Br is bonded in a 5-coordinate geometry to five Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3(In3Pt)4 by Materials Project

Tb3(PtIn3)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to six equivalent Pt and twelve In atoms. There are three shorter (3.19 Å) and three longer (3.56 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.40–3.61 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to three Pt and ten In atoms. There are one shorter (3.01 Å) and two longer (3.05 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.26–3.37 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Pt and twelve In atoms. All Tb–Pt bond lengths are 3.69 Å. There are six shorter (3.45 Å) and six longer (3.52 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 Tb and six In atoms. There are a spread of Pt–In bond distances ranging from 2.75–2.79 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to three Tb and six In atoms. There are a spread of Pt–In bond distances ranging from 2.73–2.82 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to three Tb and two equivalent Pt atoms. In the second In site, In is bonded in a distorted bent 150 degrees geometry to three Tb and two equivalent Pt atoms. In the third In site, In is bonded in a 3-coordinate geometry to three equivalent Tb, three equivalent Pt, and one In atom. The In–In bond length is 3.04 Å. In the fourth In site, In is bonded in a 3-coordinate geometry to three Tb and three Pt atoms. In the fifth In site, In is bonded in a 2-coordinate geometry to three Tb and two equivalent Pt atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to three equivalent Tb and one In atom. In the seventh In site, In is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Pt, and two equivalent In atoms. Both In–In bond lengths are 3.49 Å. In the eighth In site, In is bonded in a 6-coordinate geometry to six equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ir2 by Materials Project

Tb3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.90–3.48 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.72 Å) and two longer (2.86 Å) Tb–Ir bond lengths. In the third Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.87–3.25 Å. In the fourth Tb site, Tb is bonded in a tetrahedral geometry to four equivalent Ir atoms. All Tb–Ir bond lengths are 2.91 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.79–3.45 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Tb atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Tb atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbNiSn2 by Materials Project

TbNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Tb–Ni bond distances ranging from 3.30–3.48 Å. There are a spread of Tb–Sn bond distances ranging from 3.13–3.20 Å. In the second Tb site, Tb is bonded in a 11-coordinate geometry to three Ni and nine Sn atoms. There are two shorter (3.09 Å) and one longer (3.53 Å) Tb–Ni bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.16–3.52 Å. In the third Tb site, Tb is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.16 Å) and two longer (3.26 Å) Tb–Ni bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.16–3.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.76 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.79 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tb, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.03 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tb and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Tb and two Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Tb and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Tb and one Ni atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tb11(In3Si2)2 by Materials Project

Tb11Si4In6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent In and three Si atoms to form a mixture of distorted corner, edge, and face-sharing TbIn4Si3 pentagonal bipyramids. There are two shorter (3.37 Å) and two longer (3.45 Å) Tb–In bond lengths. There are a spread of Tb–Si bond distances ranging from 3.08–3.20 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.11 Å) and two longer (3.36 Å) Tb–In bond lengths. There are two shorter (2.99 Å) and one longer (3.00 Å) Tb–Si bond lengths. In the third Tb site, Tb is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.33 Å) and two longer (3.48 Å) Tb–In bond lengths. There are two shorter (2.83 Å) and two longer (3.33 Å) Tb–Si bond lengths. In the fourth Tb site, Tb is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.36 Å) and four longer (3.46 Å) Tb–In bond lengths. The Tb–Si bond length is 3.50 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Tb and two In atoms. There are one shorter (2.94 Å) and one longer (3.06 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Tb and four In atoms. Both In–In bond lengths are 2.99 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Tb atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3DyAl8 by Materials Project

DyTb3Al8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four Tb and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Dy–Tb bond lengths. There are three shorter (3.26 Å) and nine longer (3.27 Å) Dy–Al bond lengths. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Tb and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Tb–Tb bond lengths. All Tb–Al bond lengths are 3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to one Dy, three equivalent Tb, and twelve Al atoms. All Tb–Al bond lengths are 3.27 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Dy, one Tb, and twelve Al atoms. All Tb–Al bond lengths are 3.27 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Dy, three equivalent Tb, and six Al atoms to form AlTb3Dy3Al6 cuboctahedra that share corners with eighteen AlTb6Al6 cuboctahedra, edges with six equivalent AlTb3Dy3Al6 cuboctahedra, and faces with eighteen AlTb4Dy2Al6 cuboctahedra. There are three shorter (2.78 Å) and three longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Tb and six Al atoms to form AlTb6Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six equivalent AlTb6Al6 cuboctahedra, and faces with eighteen AlTb4Dy2Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded to two equivalent Dy, four Tb, and six Al atoms to form AlTb4Dy2Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb4Dy2Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the fourth Al site, Al is bonded to one Dy, five Tb, and six Al atoms to form AlTb5DyAl6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb4Dy2Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å.

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DOE OSTI2020

Materials Data on Tb3(Al2Fe)2 by Materials Project

Tb3(FeAl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Fe and eight Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.18–3.26 Å. There are a spread of Tb–Al bond distances ranging from 3.14–3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to five Fe and seven Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.09–3.24 Å. There are a spread of Tb–Al bond distances ranging from 3.11–3.25 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.21–3.23 Å. There are a spread of Tb–Al bond distances ranging from 3.15–3.24 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tb, two equivalent Fe, and four Al atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six FeTb6Al4Fe2 cuboctahedra, faces with four equivalent FeTb6Al4Fe2 cuboctahedra, and faces with fourteen AlTb6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.71 Å. There are two shorter (2.66 Å) and two longer (2.71 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Tb and six Al atoms to form FeTb6Al6 cuboctahedra that share corners with eight FeTb6Al4Fe2 cuboctahedra, corners with ten AlTb6Al4Fe2 cuboctahedra, edges with six FeTb6Al4Fe2 cuboctahedra, a faceface with one FeTb6Al4Fe2 cuboctahedra, and faces with seventeen AlTb6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.70–2.76 Å. In the third Fe site, Fe is bonded to six Tb, two equivalent Fe, and four Al atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with eight FeTb6Al6 cuboctahedra, corners with ten AlTb6Al4Fe2 cuboctahedra, edges with two equivalent FeTb6Al4Fe2 cuboctahedra, edges with four equivalent AlTb6Al4Fe2 cuboctahedra, faces with six FeTb6Al4Fe2 cuboctahedra, and faces with twelve AlTb6Al3Fe3 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Tb, two equivalent Fe, and four Al atoms to form distorted AlTb6Al4Fe2 cuboctahedra that share corners with five FeTb6Al4Fe2 cuboctahedra, corners with thirteen AlTb6Al4Fe2 cuboctahedra, edges with two equivalent FeTb6Al4Fe2 cuboctahedra, edges with four equivalent AlTb6Al4Fe2 cuboctahedra, faces with six FeTb6Al4Fe2 cuboctahedra, and faces with twelve AlTb6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.81 Å. In the second Al site, Al is bonded to six Tb, three Fe, and three Al atoms to form distorted AlTb6Al3Fe3 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six equivalent AlTb6Al3Fe3 cuboctahedra, faces with nine FeTb6Al4Fe2 cuboctahedra, and faces with nine AlTb6Al4Fe2 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Tb, two equivalent Fe, and four Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with four equivalent FeTb6Al6 cuboctahedra, corners with fourteen AlTb6Al3Fe3 cuboctahedra, edges with six equivalent AlTb6Al4Fe2 cuboctahedra, faces with six equivalent FeTb6Al6 cuboctahedra, and faces with twelve AlTb6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the fourth Al site, Al is bonded to six Tb, four Fe, and two equivalent Al atoms to form AlTb6Al2Fe4 cuboctahedra that share corners with four equivalent FeTb6Al6 cuboctahedra, corners with fourteen AlTb6Al4Fe2 cuboctahedra, edges with six AlTb6Al2Fe4 cuboctahedra, faces with eight AlTb6Al4Fe2 cuboctahedra, and faces with ten FeTb6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Tb, two equivalent Fe, and four Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six AlTb6Al2Fe4 cuboctahedra, faces with seven FeTb6Al4Fe2 cuboctahedra, and faces with eleven AlTb6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4CuPt3 by Materials Project

Tb4Pt3Cu crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to five Pt and two equivalent Cu atoms. There are a spread of Tb–Pt bond distances ranging from 2.97–3.05 Å. There are one shorter (2.96 Å) and one longer (2.99 Å) Tb–Cu bond lengths. In the second Tb site, Tb is bonded in a 7-coordinate geometry to six Pt and one Cu atom. There are a spread of Tb–Pt bond distances ranging from 2.87–3.03 Å. The Tb–Cu bond length is 2.93 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to five Pt and two equivalent Cu atoms. There are a spread of Tb–Pt bond distances ranging from 2.96–3.00 Å. Both Tb–Cu bond lengths are 3.06 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to five Pt and two equivalent Cu atoms. There are a spread of Tb–Pt bond distances ranging from 2.86–3.02 Å. Both Tb–Cu bond lengths are 3.04 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven Tb atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to seven Tb and two equivalent Cu atoms. Both Pt–Cu bond lengths are 2.77 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven Tb atoms. Cu is bonded in a 9-coordinate geometry to seven Tb and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTh by Materials Project

ThTb crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Tb atoms to form ThTb6Th6 cuboctahedra that share corners with twelve ThTb6Th6 cuboctahedra, edges with twelve ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent ThTb6Th6 cuboctahedra, and faces with twelve TbTb6Th6 cuboctahedra. All Th–Th bond lengths are 3.55 Å. All Th–Tb bond lengths are 3.56 Å. In the second Th site, Th is bonded to ten equivalent Th and six Tb atoms to form ThTb6Th10 cuboctahedra that share corners with ten TbTb6Th6 cuboctahedra, corners with twelve ThTb6Th6 cuboctahedra, edges with eight TbTb6Th6 cuboctahedra, edges with sixteen ThTb6Th6 cuboctahedra, faces with sixteen equivalent ThTb6Th10 cuboctahedra, and faces with eighteen TbTb6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.55–7.11 Å. All Th–Tb bond lengths are 3.56 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with twelve TbTb6Th6 cuboctahedra, edges with twelve equivalent ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with twelve equivalent ThTb6Th6 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å. In the second Tb site, Tb is bonded to six Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with five equivalent ThTb6Th10 cuboctahedra, corners with twelve TbTb6Th6 cuboctahedra, edges with ten ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with fifteen ThTb6Th6 cuboctahedra. All Tb–Th bond lengths are 3.56 Å. All Tb–Tb bond lengths are 3.55 Å. In the third Tb site, Tb is bonded to six Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with five equivalent ThTb6Th10 cuboctahedra, corners with twelve TbTb6Th6 cuboctahedra, edges with ten ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with fifteen ThTb6Th6 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Examination of L-Band Brightness Temperature Forecasts in the SMAP Level-4 Soil Moisture Analysis

The NASA Soil Moisture Active Passive (SMAP) mission [4] has been providing L-band (1.4 GHz) passive microwave brightness temperature (Tb) observations since April 2015. By assimilating the Tb observations into the NASA Catchment land surface model [5] using a spatially distributed ensemble Kalman filter, the NASA Global Modeling and Assimilation Office generates the SMAP Level-4 Soil Moisture (L4_SM) product, which provides global, 3-hourly, 9-km resolution estimates of surface (0-5 cm) and root-zone (0-100 cm) soil moisture with ~2.5-day latency for use in research and applications [6]. The L4_SM product also includes estimates of soil temperature, land surface fluxes, and assimilation diagnostics such as the model forecast and observed Tb values [7]. The output from the L4_SM system is routinely monitored by the L4_SM team. Such monitoring provides valuable information; instances of unusually large Tb observation-minus-forecast (O-F) residuals can indicate events during which soil moisture conditions are poorly described in the land modeling system [7,8]. For example, repeated occurrences of very large Tb O-F values in central Australia were traced back to deficiencies in the gauge-based precipitation product used in the land modeling system through L4_SM Version 5; this discovery prompted the use, beginning in Version 6, of satellite- and gauge-based precipitation observations outside of North America [9]. Recently, a statistical analysis of the Tb O-F residuals revealed systematic errors in the “tau-omega” L-band radiative transfer model that converts the land-model simulated soil moisture and temperature into the forecast Tb prior to the L4_SM analysis. The L4_SM analysis is built on the ensemble Kalman filter and assumes unbiased forecast errors. The presence of systematic Tb forecast errors could thus adversely impact the quality of the analyzed soil moisture. In this paper, we examine the Tb O-F residuals of the latest Version 7 L4_SM data (Science Version ID Vv7030 and Vv7032) [10,11,12]. In the L4_SM Version 7 algorithm, key parameters of the L-band radiative transfer model, including soil roughness, scattering albedo, and a (seasonally varying) climatology of vegetation opacity, are obtained from the SMAP Level-2 Radiometer retrieval product (Version 5) [1]. Additionally, we also use ground measurements of surface soil moisture and soil temperature from the SMAP core validation sites as in situ reference of soil conditions [2,3]. As part of the L4_SM system calibration, the seasonally-varying bias between the model forecast Tb and the observed values is removed prior to the assimilation of the SMAP Tb observations [7]. That is, the L4_SM system is designed to only correct errors in synoptic-scale and interannual variations from the long-term mean seasonal cycle while maintaining the model’s (potentially erroneous) climatology. The Tb O-F residuals examined here are thus computed using SMAP Tb observations after they are rescaled to the mean seasonal cycle of Tb from the modeling system without SMAP data assimilation. Consequently, the long-term average of the Tb O-F residuals has a global mean of only 0.13 K and locally small values, ranging from -1 to 3 K. Despite the small time-average values of the Tb O-F residuals, the model forecast Tb was nevertheless found to exhibit undesirable systematic errors. At some locations, the time-average Tb O-F values strongly depend on surface soil moisture (SM). At the Yanco SMAP core validation site, for example, the Tb O-F residuals typically range from 5 to 15 K under dry soil moisture conditions (SM < 0.15 m3 m-3) yet are predominantly negative under wet soil moisture conditions (SM > 0.25 m3 m-3), with values ranging from 0 to -40 K. This results in soil moisture analysis increments that persistently make the soil drier under dry SM conditions and persistently make the soil wetter under wet SM conditions, suggesting an error in the dynamic range of the simulated Tb, soil moisture or soil temperature. In this paper, we describe the higher-order systematic Tb forecast errors in more detail, examine their impact on the L4_SM product quality, and explore potential avenues to further improve the L4_SM algorithm.

Rolf Reichle↗