Materials Data on CsNb2PSe10 by Materials Project

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.

CsNb₂PSe₁₀以单斜晶系Pc空间群（monoclinic Pc space group）结晶，其结构为三维框架结构。体系中存在两个不等价的铯离子（Cs⁺）位点：在第一个Cs⁺位点中，Cs⁺采取十配位几何构型，与10个硒离子（Se⁺1.40⁻）原子成键，Cs–Se键长区间为3.75~4.21埃；在第二个Cs⁺位点中，Cs⁺同样采取十配位几何构型，与10个Se⁺1.40⁻原子成键，Cs–Se键长区间为3.78~4.21埃。
体系中存在四个不等价的铌离子（Nb⁴⁺）位点：在第一个Nb⁴⁺位点中，Nb⁴⁺与8个Se⁺1.40⁻原子配位形成NbSe₈六方双锥结构单元，该单元与1个PSe₄四面体共享一条边，并与2个等价的NbSe₈六方双锥结构单元共面，Nb–Se键长区间为2.63~2.83埃；在第二个Nb⁴⁺位点中，Nb⁴⁺与8个Se⁺1.40⁻原子配位形成NbSe₈六方双锥结构单元，该单元与1个PSe₄四面体共享一条边，并与2个等价的NbSe₈六方双锥结构单元共面，Nb–Se键长区间为2.65~2.83埃；在第三个Nb⁴⁺位点中，Nb⁴⁺与8个Se⁺1.40⁻原子配位形成畸变的NbSe₈六方双锥结构单元，该单元与1个PSe₄四面体共享一条边，并与2个等价的NbSe₈六方双锥结构单元共面，Nb–Se键长区间为2.63~2.80埃；在第四个Nb⁴⁺位点中，Nb⁴⁺与8个Se⁺1.40⁻原子配位形成畸变的NbSe₈六方双锥结构单元，该单元与1个PSe₄四面体共享一条边，并与2个等价的NbSe₈六方双锥结构单元共面，Nb–Se键长区间为2.64~2.81埃。
体系中存在两个不等价的磷离子（P⁵⁺）位点：在第一个P⁵⁺位点中，P⁵⁺与4个Se⁺1.40⁻原子配位形成PSe₄四面体结构单元，该单元与2个NbSe₈六方双锥结构单元共享边，P–Se键长区间为2.17~2.27埃；在第二个P⁵⁺位点中，P⁵⁺与4个Se⁺1.40⁻原子配位形成PSe₄四面体结构单元，该单元与2个NbSe₈六方双锥结构单元共享边，P–Se键长区间为2.18~2.27埃。
体系中存在二十个不等价的Se⁺1.40⁻（硒离子）位点：
1. 第一个Se⁺1.40⁻位点：Se⁺1.40⁻采取四配位几何构型，与1个Cs⁺、2个Nb⁴⁺及1个Se⁺1.40⁻原子成键，Se–Se键长为2.35埃；
2. 第二个Se⁺1.40⁻位点：Se⁺1.40⁻采取四配位几何构型，与1个Cs⁺、2个Nb⁴⁺及1个Se⁺1.40⁻原子成键，Se–Se键长为2.36埃；
3. 第三个Se⁺1.40⁻位点：Se⁺1.40⁻采取二配位几何构型，与2个Nb⁴⁺及1个Se⁺1.40⁻原子成键，Se–Se键长为2.33埃；
4. 第四个Se⁺1.40⁻位点：Se⁺1.40⁻采取畸变L形配位构型，与1个Cs⁺、1个Nb⁴⁺及1个P⁵⁺原子成键；
5. 第五个Se⁺1.40⁻位点：Se⁺1.40⁻采取畸变L形配位构型，与1个Cs⁺、1个Nb⁴⁺及1个P⁵⁺原子成键；
6. 第六个Se⁺1.40⁻位点：Se⁺1.40⁻采取二配位几何构型，与1个Cs⁺、2个Nb⁴⁺及1个Se⁺1.40⁻原子成键，Se–Se键长为2.37埃；
7. 第七个Se⁺1.40⁻位点：Se⁺1.40⁻采取二配位几何构型，与1个Cs⁺及2个Nb⁴⁺原子成键；
8. 第八个Se⁺1.40⁻位点：Se⁺1.40⁻采取二配位几何构型，与2个Nb⁴⁺及1个Se⁺1.40⁻原子成键，Se–Se键长为2.33埃；
9. 第九个Se⁺1.40⁻位点：Se⁺1.40⁻采取二配位几何构型，与1个Cs⁺、2个Nb⁴⁺及1个Se⁺1.40⁻原子成键；
10. 第十个Se⁺1.40⁻位点：Se⁺1.40⁻采取二配位几何构型，与1个Cs⁺及2个Nb⁴⁺原子成键；
11. 第十一个Se⁺1.40⁻位点：Se⁺1.40⁻采取四配位几何构型，与1个Cs⁺、2个Nb⁴⁺及1个Se⁺1.40⁻原子成键；
12. 第十二个Se⁺1.40⁻位点：Se⁺1.40⁻采取二配位几何构型，与1个Cs⁺、2个Nb⁴⁺及1个Se⁺1.40⁻原子成键；
13. 第十三个Se⁺1.40⁻位点：Se⁺1.40⁻采取二配位几何构型，与2个Cs⁺、1个Nb⁴⁺及1个P⁵⁺原子成键；
14. 第十四个Se⁺1.40⁻位点：Se⁺1.40⁻采取二配位几何构型，与2个Cs⁺、1个Nb⁴⁺及1个P⁵⁺原子成键；
15. 第十五个Se⁺1.40⁻位点：Se⁺1.40⁻采取三配位几何构型，与2个Nb⁴⁺及1个P⁵⁺原子成键；
16. 第十六个Se⁺1.40⁻位点：Se⁺1.40⁻采取三配位几何构型，与2个Nb⁴⁺及1个P⁵⁺原子成键；
17. 第十七个Se⁺1.40⁻位点：Se⁺1.40⁻采取四配位几何构型，与1个Cs⁺、2个Nb⁴⁺及1个Se⁺1.40⁻原子成键；
18. 第十八个Se⁺1.40⁻位点：Se⁺1.40⁻采取四配位几何构型，与1个Cs⁺、2个Nb⁴⁺及1个Se⁺1.40⁻原子成键；
19. 第十九个Se⁺1.40⁻位点：Se⁺1.40⁻采取畸变单键配位构型，与2个等价的Cs⁺及1个P⁵⁺原子成键；
20. 第二十个Se⁺1.40⁻位点：Se⁺1.40⁻采取畸变单键配位构型，与2个等价的Cs⁺及1个P⁵⁺原子成键。