Materials Data on Th2P11 by Materials Project

Abstract

Th2P11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten P+0.73- atoms. There are a spread of Th–P bond distances ranging from 2.90–3.25 Å. In the second Th4+ site, Th4+ is bonded in a 11-coordinate geometry to eleven P+0.73- atoms. There are a spread of Th–P bond distances ranging from 2.96–3.34 Å. In the third Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten P+0.73- atoms. There are a spread of Th–P bond distances ranging from 2.95–3.24 Å. In the fourth Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten P+0.73- atoms. There are a spread of Th–P bond distances ranging from 2.94–3.26 Å. In the fifth Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten P+0.73- atoms. There are a spread of Th–P bond distances ranging from 2.93–3.31 Å. In the sixth Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten P+0.73- atoms. There are a spread of Th–P bond distances ranging from 2.95–3.36 Å. There are thirty-three inequivalent P+0.73- sites. In the first P+0.73- site, P+0.73- is bonded to one Th4+ and three P+0.73- atoms to form distorted corner-sharing PThP3 tetrahedra. There are two shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths. In the second P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form PTh2P2 tetrahedra that share corners with eight PThP3 tetrahedra, a cornercorner with one PTh2P2 trigonal pyramid, and edges with two PTh2P2 tetrahedra. There are one shorter (2.20 Å) and one longer (2.22 Å) P–P bond lengths. In the third P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form PTh2P2 tetrahedra that share corners with six PThP3 tetrahedra, corners with three PTh2P2 trigonal pyramids, an edgeedge with one PTh2P2 tetrahedra, and an edgeedge with one PTh2P2 trigonal pyramid. There are one shorter (2.21 Å) and one longer (2.24 Å) P–P bond lengths. In the fourth P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form PTh2P2 tetrahedra that share corners with nine PThP3 tetrahedra, corners with three PTh2P2 trigonal pyramids, and edges with two PTh2P2 tetrahedra. The P–P bond length is 2.22 Å. In the fifth P+0.73- site, P+0.73- is bonded to one Th4+ and three P+0.73- atoms to form PThP3 tetrahedra that share corners with nine PThP3 tetrahedra and a cornercorner with one PTh2P2 trigonal pyramid. There are one shorter (2.25 Å) and one longer (2.27 Å) P–P bond lengths. In the sixth P+0.73- site, P+0.73- is bonded to one Th4+ and three P+0.73- atoms to form corner-sharing PThP3 tetrahedra. There are one shorter (2.23 Å) and one longer (2.28 Å) P–P bond lengths. In the seventh P+0.73- site, P+0.73- is bonded in a rectangular see-saw-like geometry to two Th4+ and two P+0.73- atoms. There are one shorter (2.20 Å) and one longer (2.25 Å) P–P bond lengths. In the eighth P+0.73- site, P+0.73- is bonded to one Th4+ and three P+0.73- atoms to form PThP3 tetrahedra that share corners with seven PThP3 tetrahedra and a cornercorner with one PTh2P2 trigonal pyramid. The P–P bond length is 2.29 Å. In the ninth P+0.73- site, P+0.73- is bonded in a distorted rectangular see-saw-like geometry to three Th4+ and one P+0.73- atom. The P–P bond length is 2.19 Å. In the tenth P+0.73- site, P+0.73- is bonded in a 4-coordinate geometry to three Th4+ and one P+0.73- atom. The P–P bond length is 2.19 Å. In the eleventh P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form distorted PTh2P2 trigonal pyramids that share corners with ten PThP3 tetrahedra, a cornercorner with one PTh2P2 trigonal pyramid, and an edgeedge with one PTh2P2 tetrahedra. The P–P bond length is 2.22 Å. In the twelfth P+0.73- site, P+0.73- is bonded in a 4-coordinate geometry to three Th4+ and two P+0.73- atoms. The P–P bond length is 2.21 Å. In the thirteenth P+0.73- site, P+0.73- is bonded in a 4-coordinate geometry to three Th4+ and two P+0.73- atoms. The P–P bond length is 2.21 Å. In the fourteenth P+0.73- site, P+0.73- is bonded in a distorted rectangular see-saw-like geometry to two Th4+ and two P+0.73- atoms. In the fifteenth P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form distorted PTh2P2 trigonal pyramids that share corners with eight PThP3 tetrahedra and corners with two equivalent PTh2P2 trigonal pyramids. The P–P bond length is 2.23 Å. In the sixteenth P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form a mixture of distorted edge and corner-sharing PTh2P2 trigonal pyramids. The P–P bond length is 2.25 Å. In the seventeenth P+0.73- site, P+0.73- is bonded to one Th4+ and three P+0.73- atoms to form corner-sharing PThP3 tetrahedra. There are one shorter (2.21 Å) and one longer (2.27 Å) P–P bond lengths. In the eighteenth P+0.73- site, P+0.73- is bonded to one Th4+ and three P+0.73- atoms to form distorted corner-sharing PThP3 tetrahedra. There are one shorter (2.23 Å) and one longer (2.25 Å) P–P bond lengths. In the nineteenth P+0.73- site, P+0.73- is bonded to one Th4+ and three P+0.73- atoms to form distorted corner-sharing PThP3 tetrahedra. The P–P bond length is 2.23 Å. In the twentieth P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form a mixture of distorted edge and corner-sharing PTh2P2 tetrahedra. The P–P bond length is 2.24 Å. In the twenty-first P+0.73- site, P+0.73- is bonded in a 4-coordinate geometry to three Th4+ and two P+0.73- atoms. The P–P bond length is 2.23 Å. In the twenty-second P+0.73- site, P+0.73- is bonded in a 4-coordinate geometry to three Th4+ and two P+0.73- atoms. The P–P bond length is 2.25 Å. In the twenty-third P+0.73- site, P+0.73- is bonded in a distorted see-saw-like geometry to one Th4+ and three P+0.73- atoms. The P–P bond length is 2.20 Å. In the twenty-fourth P+0.73- site, P+0.73- is bonded in a 4-coordinate geometry to two Th4+ and two P+0.73- atoms. The P–P bond length is 2.23 Å. In the twenty-fifth P+0.73- site, P+0.73- is bonded to one Th4+ and three P+0.73- atoms to form distorted PThP3 tetrahedra that share corners with six PThP3 tetrahedra, corners with two PTh2P2 trigonal pyramids, and an edgeedge with one PTh2P2 tetrahedra. The P–P bond length is 2.20 Å. In the twenty-sixth P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form PTh2P2 tetrahedra that share corners with eight PThP3 tetrahedra, corners with two PTh2P2 trigonal pyramids, and an edgeedge with one PTh2P2 tetrahedra. The P–P bond length is 2.22 Å. In the twenty-seventh P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form PTh2P2 tetrahedra that share corners with eight PThP3 tetrahedra, corners with three PTh2P2 trigonal pyramids, and an edgeedge with one PTh2P2 tetrahedra. The P–P bond length is 2.22 Å. In the twenty-eighth P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form PTh2P2 tetrahedra that share corners with four PThP3 tetrahedra, corners with five PTh2P2 trigonal pyramids, and an edgeedge with one PTh2P2 tetrahedra. The P–P bond length is 2.22 Å. In the twenty-ninth P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form PTh2P2 tetrahedra that share corners with ten PThP3 tetrahedra, corners with two PTh2P2 trigonal pyramids, and an edgeedge with one PTh2P2 tetrahedra. The P–P bond length is 2.26 Å. In the thirtieth P+0.73- site, P+0.73- is bonded to two equivalent Th4+ and two P+0.73- atoms to form distorted PTh2P2 trigonal pyramids that share corners with six PThP3 tetrahedra, corners with four PTh2P2 trigonal pyramids, and an edgeedge with one PTh2P2 tetrahedra. The P–P bond length is 2.26 Å. In the thirty-first P+0.73- site, P+0.73- is bonded to two Th4+ and two P+0.73- atoms to form PTh2P2 tetrahedra that share corners with nine PThP3 tetrahedra, corners with two PTh2P2 trigonal pyramids, and edges with two PTh2P2 tetrahedra. In the thirty-second P+0.73- site, P+0.73- is bonded to one Th4+ and three P+0.73- atoms to form distorted corner-sharing PThP3 tetrahedra. In the thirty-third P+0.73- site, P+0.73- is bonded to one Th4+ and three P+0.73- atoms to form distorted corner-sharing PThP3 tetrahedra.