Materials Data on Ta3VSe6 by Materials Project

Abstract

Ta3VSe6 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent VSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.60 Å) and four longer (2.61 Å) Ta–Se bond lengths. In the second Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent VSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.60 Å) and four longer (2.61 Å) Ta–Se bond lengths. In the third Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent VSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one VSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. In the fourth Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent VSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and faces with two TaSe6 pentagonal pyramids. There are four shorter (2.52 Å) and two longer (2.53 Å) V–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the second Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the third Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the fifth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids.