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All sourcesNASA NTRSDOE OSTI
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 Tb4BBr6 by Materials Project

Tb4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.66 Å) and one longer (2.69 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.91–3.01 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.77–3.15 Å. In the third Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.62 Å) and one longer (2.68 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.89–3.09 Å. In the fourth Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.11 Å. B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the second Br site, Br is bonded in a 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 rectangular see-saw-like geometry to four Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three 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 Tb3BBr3 by Materials Project

Tb3BBr3 is Corundum-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Tb is bonded to two equivalent B and four equivalent Br atoms to form a mixture of edge and corner-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. Both Tb–B bond lengths are 2.62 Å. There are two shorter (2.95 Å) and two longer (3.07 Å) Tb–Br bond lengths. B is bonded to six equivalent Tb atoms to form edge-sharing BTb6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Tb atoms.

36 MATERIALS SCIENCE↗