Materials Data on Na2LiV5H18O23 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1724038· OSTI ID:1724038

Na2LiV5H18O23 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Na2LiV5H18O23 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and a faceface with one LiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a faceface with one NaO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.40 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.29 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.27 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.39 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two H1+ 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: 1724038
• Report Number(s): mp-1203476
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Li-Na-O-V
Na2LiV5H18O23
crystal structure