Materials Data on Na4MgV10(H11O13)4 by Materials Project
(Na2V5(H2O3)7)2Mg(H2O)6(H2O)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one magnesium;hexahydrate molecule; two water molecules; two water molecules; and one Na2V5(H2O3)7 sheet oriented in the (1, -1, 0) direction. In the Na2V5(H2O3)7 sheet, there are three inequivalent Na sites. In the first 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 2.36–2.68 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 2.37–2.45 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 2.42–2.45 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 1.65–2.29 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 1.65–2.36 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 1.65–2.30 Å. In the fifth 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. There are fourteen 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 0.99 Å. In the fourth 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 fifth 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 sixth 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 seventh 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 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 0.98 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 0.98 Å. In the twelfth 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 thirteenth 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 fourteenth 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-one inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the second O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fourth O site, O is bonded in a water-like geometry to two V atoms. 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 distorted water-like geometry to two Na and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twelfth O site, O is bonded in a single-bond geometry to one V atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fifteenth O site, O is bonded in a water-like geometry to two V atoms. In the sixteenth O site, O is bonded to six V atoms to form edge-sharing OV6 octahedra. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to one Na and one V atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one V atom.