Materials Data on Na4Al3Si3NO14 by Materials Project

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

DOI:https://doi.org/10.17188/1692760· OSTI ID:1692760

Na4Al3Si3NO14 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaO4 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaO4 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaO4 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaO4 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaO4 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaO4 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaO4 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaO4 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, 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 3-coordinate geometry to two Na1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, 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 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ 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: 1692760
• Report Number(s): mp-1173714
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-N-Na-O-Si
Na4Al3Si3NO14
crystal structure