Materials Data on Th10N9F13 by Materials Project
Th10N9F13 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are six inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Th–N bond lengths. There are two shorter (2.68 Å) and two longer (2.69 Å) Th–F bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. All Th–N bond lengths are 2.35 Å. All Th–F bond lengths are 2.68 Å. In the third Th4+ site, Th4+ is bonded in a 8-coordinate geometry to two equivalent N3- and eleven F1- atoms. Both Th–N bond lengths are 2.41 Å. There are a spread of Th–F bond distances ranging from 2.41–2.88 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Th–N bond lengths. There are two shorter (2.63 Å) and two longer (2.71 Å) Th–F bond lengths. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. All Th–N bond lengths are 2.35 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Th–F bond lengths. In the sixth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to two equivalent N3- and eleven F1- atoms. Both Th–N bond lengths are 2.41 Å. There are a spread of Th–F bond distances ranging from 2.41–2.88 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Th4+ atoms to form distorted NTh4 tetrahedra that share corners with two equivalent FTh4F2 tetrahedra, corners with four equivalent NTh4 tetrahedra, an edgeedge with one FTh4F2 tetrahedra, and edges with four equivalent NTh4 tetrahedra. In the second N3- site, N3- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing NTh4 tetrahedra. In the third N3- site, N3- is bonded to four Th4+ atoms to form distorted NTh4 tetrahedra that share corners with four equivalent NTh4 tetrahedra, corners with four equivalent FTh4F2 tetrahedra, and edges with four equivalent NTh4 tetrahedra. In the fourth N3- site, N3- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing NTh4 tetrahedra. In the fifth N3- site, N3- is bonded in a distorted body-centered cubic geometry to four Th4+ and four F1- atoms. All N–F bond lengths are 2.53 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ and two equivalent F1- atoms. Both F–F bond lengths are 2.55 Å. In the second F1- site, F1- is bonded to four Th4+ and two equivalent F1- atoms to form distorted FTh4F2 tetrahedra that share corners with six NTh4 tetrahedra, corners with six FTh4F2 tetrahedra, an edgeedge with one NTh4 tetrahedra, edges with two equivalent FTh4F2 tetrahedra, and a faceface with one FTh4F4 tetrahedra. Both F–F bond lengths are 2.47 Å. In the third F1- site, F1- is bonded to four Th4+ and four F1- atoms to form FTh4F4 tetrahedra that share corners with eight equivalent FTh4F2 tetrahedra, edges with four equivalent FTh4F4 tetrahedra, and faces with two equivalent FTh4F2 tetrahedra. All F–F bond lengths are 2.53 Å. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to five Th4+, two equivalent N3-, and six F1- atoms. There are two shorter (2.47 Å) and two longer (2.55 Å) F–F bond lengths. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to five Th4+, two equivalent N3-, and six F1- atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.