Materials Data on BaNa2Al4(SiO4)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284317· OSTI ID:1284317

BaNa2Al4Si4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.02 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ 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: 1284317
• Report Number(s): mp-686310
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ba-Na-O-Si
BaNa2Al4(SiO4)4
crystal structure