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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Tm(BO3)3 by Materials Project

Ba3Tm(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.79 Å) and three longer (3.06 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.80 Å) and three longer (2.96 Å) Ba–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.25 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded in an octahedral geometry to six O2- atoms. All Tm–O bond lengths are 2.23 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Tm3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Tm3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Tm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Tm3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Tm by Materials Project

Ba3Tm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Tm atoms to form distorted BaBa8Tm4 cuboctahedra that share corners with four equivalent TmBa12 cuboctahedra, corners with fourteen equivalent BaBa8Tm4 cuboctahedra, edges with six equivalent TmBa12 cuboctahedra, edges with twelve equivalent BaBa8Tm4 cuboctahedra, faces with four equivalent TmBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Tm4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.05–4.29 Å. There are two shorter (4.10 Å) and two longer (4.17 Å) Ba–Tm bond lengths. Tm is bonded to twelve equivalent Ba atoms to form TmBa12 cuboctahedra that share corners with six equivalent TmBa12 cuboctahedra, corners with twelve equivalent BaBa8Tm4 cuboctahedra, edges with eighteen equivalent BaBa8Tm4 cuboctahedra, faces with eight equivalent TmBa12 cuboctahedra, and faces with twelve equivalent BaBa8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Tm by Materials Project

Ba3Tm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Tm atoms to form BaBa8Tm4 cuboctahedra that share corners with twelve equivalent BaBa8Tm4 cuboctahedra, edges with eight equivalent TmBa12 cuboctahedra, edges with sixteen BaBa8Tm4 cuboctahedra, faces with four equivalent TmBa12 cuboctahedra, and faces with fourteen BaBa8Tm4 cuboctahedra. There are four shorter (4.13 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Tm bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Tm atoms to form distorted BaBa8Tm4 cuboctahedra that share corners with four equivalent BaBa8Tm4 cuboctahedra, corners with eight equivalent TmBa12 cuboctahedra, edges with twenty-four BaBa8Tm4 cuboctahedra, faces with six equivalent TmBa12 cuboctahedra, and faces with twelve BaBa8Tm4 cuboctahedra. All Ba–Tm bond lengths are 4.13 Å. Tm is bonded to twelve Ba atoms to form TmBa12 cuboctahedra that share corners with four equivalent TmBa12 cuboctahedra, corners with eight equivalent BaBa8Tm4 cuboctahedra, edges with eight equivalent TmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Tm4 cuboctahedra, faces with four equivalent TmBa12 cuboctahedra, and faces with fourteen BaBa8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Tm(BO2)9 by Materials Project

Ba3Tm(BO2)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (2.91 Å) Ba–O bond lengths. Tm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Tm–O bond lengths are 2.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Tm3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗