Materials Data on Y2V10O53 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1713939· OSTI ID:1713939

Y2V10O49(O2)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Y2V10O49 sheet oriented in the (1, 0, -1) direction. In the Y2V10O49 sheet, there are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.08–2.98 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.10–2.56 Å. There are ten inequivalent V sites. In the 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 1.62–2.39 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 1.62–2.42 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 1.74–2.42 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 1.74–2.18 Å. In the fifth 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 1.61–2.46 Å. In the sixth 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 1.62–2.54 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 1.63–2.38 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 1.62–2.31 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 1.68–2.32 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 1.71–2.15 Å. There are forty-nine inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to six V atoms. In the second O site, O is bonded in a distorted octahedral geometry to six V atoms. In the third O site, O is bonded in an L-shaped geometry to one Y and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.36 Å) O–O bond length. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in an L-shaped geometry to one Y and one O atom. The O–O bond length is 1.30 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a single-bond geometry to one V atom. In the tenth O site, O is bonded in a single-bond geometry to one V atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two V and one O atom. The O–O bond length is 1.75 Å. In the fifteenth O site, O is bonded in a water-like geometry to one Y and one O atom. The O–O bond length is 1.35 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Y and one O atom. The O–O bond length is 1.42 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Y and one O atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one O atom. The O–O bond length is 1.46 Å. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twentieth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Y and one O atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one O atom. The O–O bond length is 1.24 Å. In the twenty-eighth O site, O is bonded in a single-bond geometry to one V atom. In the twenty-ninth O site, O is bonded in a single-bond geometry to one V atom. In the thirtieth O site, O is bonded in a single-bond geometry to one O atom. In the thirty-first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.45 Å) O–O bond length. In the thirty-third O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirty-fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the thirty-sixth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Y and one V atom. In the thirty-eighth O site, O is bonded in a linear geometry to one Y and one V atom. In the thirty-ninth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fortieth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Y and one O atom. In the forty-second O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the forty-third O site, O is bonded in a water-like geometry to two V atoms. In the forty-fourth O site, O is bonded in a water-like geometry to two V atoms. In the forty-fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the forty-sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. In the forty-ninth O site, O is bonded in a water-like geometry to two O 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: 1713939
• Report Number(s): mp-1217872
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-V-Y
Y2V10O53
crystal structure