Materials Data on Li3V24O58 by Materials Project

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

DOI:https://doi.org/10.17188/1701593· OSTI ID:1701593

Li3V24O58 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the second Li site, Li is bonded in a trigonal pyramidal geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the third Li site, Li is bonded in a square pyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.49 Å. There are twenty-four inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.41 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.38 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.38 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.31 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.61–2.01 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.48 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.47 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.28 Å. In the tenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.37 Å. In the eleventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. In the twelfth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.35 Å. In the thirteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.71–2.21 Å. In the fourteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.42 Å. In the fifteenth V site, V is bonded in a distorted octahedral geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.26 Å. In the sixteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. In the seventeenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.45 Å. In the eighteenth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.01 Å. In the nineteenth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the twentieth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the twenty-first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.41 Å. In the twenty-second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.27 Å. In the twenty-third V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.41 Å. In the twenty-fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.37 Å. There are fifty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one V atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one V atom. In the third O site, O is bonded in a linear geometry to two V atoms. In the fourth O site, O is bonded in a linear geometry to two V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Li and one V atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one V atom. In the seventh O site, O is bonded to four V atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the eighth O site, O is bonded to four V atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the ninth O site, O is bonded in a single-bond geometry to two V atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Li and two V atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three V atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three V atoms. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the seventeenth O site, O is bonded to four V atoms to form distorted edge-sharing OV4 trigonal pyramids. In the eighteenth O site, O is bonded in a 4-coordinate geometry to four V atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one V atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one V atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Li and one V atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one V atom. In the twenty-ninth O site, O is bonded in a linear geometry to two V atoms. In the thirtieth O site, O is bonded in a linear geometry to two V atoms. In the thirty-first O site, O is bonded in a linear geometry to two V atoms. In the thirty-second O site, O is bonded in a linear geometry to two V atoms. In the thirty-third O site, O is bonded in a single-bond geometry to one V atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one V atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to one V atom. In the thirty-sixth O site, O is bonded in a single-bond geometry to one V atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the thirty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirty-ninth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the forty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-third O site, O is bonded in a 4-coordinate geometry to four V atoms. In the forty-fourth O site, O is bonded to four V atoms to form distorted edge-sharing OV4 trigonal pyramids. In the forty-fifth O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the forty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-seventh O site, O is bonded in a trigonal planar geometry to three V atoms. In the forty-eighth O site, O is bonded in a trigonal planar geometry to three V atoms. In the forty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fiftieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fifty-first O site, O is bonded in a distorted single-bond geometry to two V atoms. In the fifty-second O site, O is bonded in a 2-coordinate geometry to one Li and one V atom. In the fifty-third O site, O is bonded in a 4-coordinate geometry to four V atoms. In the fifty-fourth O site, O is bonded to four V atoms to form distorted edge-sharing OV4 trigonal pyramids. In the fifty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one V atom. In the fifty-sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one V atom. In the fifty-seventh O site, O is bonded in a bent 150 degrees geometry to one Li and one V atom. In the fifty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one V 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: 1701593
• Report Number(s): mp-1177621
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-O-V
Li3V24O58
crystal structure