DOI: 10.17188/1680736
title: Materials Data on Na2CaV12O36 by Materials Project

description: Na2CaV12O36 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 trigonal bipyramid, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. Ca is bonded in an octahedral geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.40 Å. There are nine 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 1.61–2.38 Å. In the second V site, V is bonded in a 4-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.50 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 1.62–2.33 Å. In the fourth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.66–2.21 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 1.67–2.24 Å. In the sixth 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 seventh V site, V is bonded to six O atoms to form distorted VO6 trigonal bipyramids that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.64–2.52 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 1.65–2.40 Å. In the ninth 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 1.64–2.39 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three V atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the third O site, O is bonded in a 3-coordinate geometry to three V atoms. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a linear geometry to one Ca and one V atom. In the sixth O site, O is bonded in a linear geometry to one Na and one V atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one V atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one V atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one V atom. In the thirteenth O site, O is bonded in a single-bond geometry to one V atom. In the fourteenth O site, O is bonded in a linear geometry to one Ca and one V atom. In the fifteenth O site, O is bonded in a linear geometry to one Na and one V atom. 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 in a distorted trigonal non-coplanar geometry to three V atoms. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the nineteenth O site, O is bonded in a linear geometry to two V atoms. In the twentieth O site, O is bonded in a linear geometry to two V atoms. In the twenty-first O site, O is bonded in a linear geometry to two V atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to four V atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to four V atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four V atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one V atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one V atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one V atom.