Materials Data on CsNb2PSe10 by Materials Project

Abstract

CsNb2PSe10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.21 Å. There are four inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.83 Å. In the second Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.83 Å. In the third Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form distorted NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.80 Å. In the fourth Nb4+ site, Nb4+ is bonded to eight Se+1.40- atoms to form distorted NbSe8 hexagonal bipyramids that share an edgeedge with one PSe4 tetrahedra and faces with two equivalent NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share edges with two NbSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.17–2.27 Å. In the second P5+ site, P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share edges with two NbSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. There are twenty inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.35 Å. In the second Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.36 Å. In the third Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Nb4+ and one Se+1.40- atom. The Se–Se bond length is 2.33 Å. In the fourth Se+1.40- site, Se+1.40- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb4+, and one P5+ atom. In the fifth Se+1.40- site, Se+1.40- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb4+, and one P5+ atom. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. The Se–Se bond length is 2.37 Å. In the seventh Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb4+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Nb4+ and one Se+1.40- atom. The Se–Se bond length is 2.33 Å. In the ninth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb4+ atoms. In the eleventh Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. In the twelfth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. In the thirteenth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Cs1+, one Nb4+, and one P5+ atom. In the fourteenth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two Cs1+, one Nb4+, and one P5+ atom. In the fifteenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two Nb4+ and one P5+ atom. In the sixteenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two Nb4+ and one P5+ atom. In the seventeenth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. In the eighteenth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to one Cs1+, two Nb4+, and one Se+1.40- atom. In the nineteenth Se+1.40- site, Se+1.40- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the twentieth Se+1.40- site, Se+1.40- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom.