Materials Data on Na4V10Co(H11O13)4 by Materials Project

Abstract

Na4V10Co(H5O6)8(H2O)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules, two water molecules, and one Na4V10Co(H5O6)8 framework. In the Na4V10Co(H5O6)8 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.46 Å. In the third Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. There are five 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 1.66–2.27 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 1.63–2.38 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 1.65–2.31 Å. In the fourth V site, V is bonded to six O 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 fifth 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 1.66–2.38 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 2.02–2.07 Å. There are twenty inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Co and two H atoms. 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 a distorted trigonal non-coplanar geometry to one Co and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one V atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two V and one H atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one V atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to two V atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighteenth O site, O is bonded in a distorted linear geometry to one Na and one V atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twentieth O site, O is bonded to six V atoms to form edge-sharing OV6 octahedra. In the twenty-first O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twenty-second O site, O is bonded in a water-like geometry to two V atoms. In the twenty-third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twenty-fourth O site, O is bonded in a distorted water-like geometry to one Co and two H atoms.