Materials Data on Nb5V(FeSe10)2 by Materials Project

Abstract

Nb5V(FeSe10)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Nb5V(FeSe10)2 sheet oriented in the (0, 1, 0) direction. there are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.82 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.77 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.83 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.70- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.79 Å. In the fifth Nb5+ site, Nb5+ is bonded to six Se+1.70- atoms to form distorted NbSe6 octahedra that share an edgeedge with one VSe6 octahedra and edges with three FeSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.46–2.77 Å. V3+ is bonded to six Se+1.70- atoms to form distorted VSe6 octahedra that share an edgeedge with one NbSe6 octahedra and edges with three FeSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.39–2.68 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se+1.70- atoms to form FeSe6 octahedra that share an edgeedge with one NbSe6 octahedra, an edgeedge with one FeSe6 octahedra, and edges with two equivalent VSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.41–2.52 Å. In the second Fe3+ site, Fe3+ is bonded to six Se+1.70- atoms to form FeSe6 octahedra that share an edgeedge with one VSe6 octahedra, an edgeedge with one FeSe6 octahedra, and edges with two equivalent NbSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.39–2.56 Å. There are twenty inequivalent Se+1.70- sites. In the first Se+1.70- site, Se+1.70- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one V3+, and one Fe3+ atom. In the second Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+, one V3+, and one Fe3+ atom. In the third Se+1.70- site, Se+1.70- is bonded in a distorted trigonal non-coplanar geometry to two Nb5+ and one Fe3+ atom. In the fourth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to two Nb5+ and one Fe3+ atom. In the fifth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the seventh Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the eighth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the ninth Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe3+ atom. In the tenth Se+1.70- site, Se+1.70- is bonded to three Nb5+ and one V3+ atom to form distorted edge-sharing SeNb3V trigonal pyramids. In the eleventh Se+1.70- site, Se+1.70- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe3+ atom. In the twelfth Se+1.70- site, Se+1.70- is bonded to four Nb5+ atoms to form distorted edge-sharing SeNb4 trigonal pyramids. In the thirteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixteenth Se+1.70- site, Se+1.70- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the seventeenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+, one V3+, and one Fe3+ atom. In the eighteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one V3+ and two Fe3+ atoms. In the nineteenth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+, one V3+, and one Fe3+ atom. In the twentieth Se+1.70- site, Se+1.70- is bonded in a 3-coordinate geometry to one Nb5+ and two Fe3+ atoms.