Materials Data on Ba6Nd2Al4O15 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1704465· OSTI ID:1704465

Ba6Nd2Al4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.38 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 2.78–3.14 Å. In the third Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with two equivalent BaO8 hexagonal bipyramids, corners with two equivalent AlO4 tetrahedra, edges with four equivalent AlO4 tetrahedra, and faces with two equivalent NdO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six AlO4 tetrahedra and a faceface with one BaO8 hexagonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.50 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one BaO8 hexagonal bipyramid and corners with four equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 11–40°. There is three shorter (1.80 Å) and one longer (1.81 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NdO6 octahedra, a cornercorner with one AlO4 tetrahedra, and edges with two equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–35°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nd3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nd3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Nd3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nd3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Nd3+, and one Al3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1704465
• Report Number(s): mp-1214526
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ba-Nd-O
Ba6Nd2Al4O15
crystal structure