Materials Data on Na2Cu(Si2O5)2 by Materials Project

Dataset · Wed Oct 23 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1192843· OSTI ID:1192843

Na2Cu(Si2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Si4+ and three O2- atoms. The Na–Si bond length is 2.22 Å. There are a spread of Na–O bond distances ranging from 1.86–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Na–O bond lengths are 2.16 Å. Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.59 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.37–2.45 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.27–2.22 Å. In the third 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 1.48–1.79 Å. In the fourth Si4+ site, Si4+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of Si–O bond distances ranging from 1.54–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

• 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: 1192843
• Report Number(s): mp-18033
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Na-O-Si
Na2Cu(Si2O5)2
crystal structure