Materials Data on Na2Cu5(Si2O7)2 by Materials Project

Dataset · Tue Oct 22 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1276456· OSTI ID:1276456

Na2Cu5(Si2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one Cu2+ and three O2- atoms. The Na–Cu bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.04–2.26 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.45 Å. In the second Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.86 Å) and two longer (2.33 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.22–2.07 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.15–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ 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: 1276456
• Report Number(s): mp-573024
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Na-O-Si
Na2Cu5(Si2O7)2
crystal structure