Materials Data on NaTb(SiO3)2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1686565· OSTI ID:1686565

NaTb(SiO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaTb(SiO3)2 sheet oriented in the (1, 1, -1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent Si4+ and two equivalent O2- atoms. Both Na–Si bond lengths are 2.16 Å. Both Na–O bond lengths are 1.87 Å. In the second Na1+ site, Na1+ is bonded in a single-bond geometry to one O2- atom. The Na–O bond length is 1.51 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Tb–O bond lengths are 2.24 Å. In the second Tb3+ site, Tb3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Tb–O bond distances ranging from 1.82–2.23 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 0.99–1.86 Å. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–2.02 Å. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Si–O bond distances ranging from 1.50–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tb3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ 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: 1686565
• Report Number(s): mp-1193942
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-Si-Tb
NaTb(SiO3)2
crystal structure