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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Dy(BO2)9 by Materials Project

Ba3Dy(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 2.77–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.92 Å) Ba–O bond lengths. Dy3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Dy–O bond lengths are 2.29 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 Dy3+, 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↗
DOE OSTI2020

Materials Data on Ba3Dy(BO3)3 by Materials Project

Ba3Dy(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 distorted q6 geometry to nine O2- atoms. There are six shorter (2.81 Å) and three longer (2.98 Å) Ba–O bond lengths. 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 2.69–2.97 Å. In the third 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 2.76–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.79 Å) and three longer (3.12 Å) Ba–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in an octahedral geometry to six O2- atoms. All Dy–O bond lengths are 2.26 Å. In the second Dy3+ site, Dy3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.28 Å) Dy–O bond lengths. There are three inequivalent B3+ sites. In the first 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 second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Dy3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Dy3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Dy3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Dy3+, 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 Ba3Dy by Materials Project

Ba3Dy 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 Dy atoms to form distorted BaBa8Dy4 cuboctahedra that share corners with four equivalent DyBa12 cuboctahedra, corners with fourteen equivalent BaBa8Dy4 cuboctahedra, edges with six equivalent DyBa12 cuboctahedra, edges with twelve equivalent BaBa8Dy4 cuboctahedra, faces with four equivalent DyBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Dy4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.06–4.35 Å. There are two shorter (4.10 Å) and two longer (4.21 Å) Ba–Dy bond lengths. Dy is bonded to twelve equivalent Ba atoms to form DyBa12 cuboctahedra that share corners with six equivalent DyBa12 cuboctahedra, corners with twelve equivalent BaBa8Dy4 cuboctahedra, edges with eighteen equivalent BaBa8Dy4 cuboctahedra, faces with eight equivalent DyBa12 cuboctahedra, and faces with twelve equivalent BaBa8Dy4 cuboctahedra.

36 MATERIALS SCIENCE↗