DOI: 10.17188/1728996
title: Materials Data on Pr4AlSi5(NO)7 by Materials Project

description: Pr4AlSi5(NO)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.41–2.84 Å. There are a spread of Pr–O bond distances ranging from 2.52–2.66 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of Pr–N bond distances ranging from 2.37–2.83 Å. There are a spread of Pr–O bond distances ranging from 2.50–2.68 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.39–2.94 Å. There are a spread of Pr–O bond distances ranging from 2.51–2.71 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of Pr–N bond distances ranging from 2.42–2.71 Å. There are a spread of Pr–O bond distances ranging from 2.49–2.65 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Pr–N bond distances ranging from 2.47–2.93 Å. There are a spread of Pr–O bond distances ranging from 2.48–2.69 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of Pr–N bond distances ranging from 2.41–2.70 Å. There are a spread of Pr–O bond distances ranging from 2.46–2.68 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.38 Å) and one longer (2.43 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.43–2.96 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Pr–N bond distances ranging from 2.38–2.56 Å. There are a spread of Pr–O bond distances ranging from 2.37–2.68 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of Pr–N bond distances ranging from 2.43–2.79 Å. There are a spread of Pr–O bond distances ranging from 2.42–2.98 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.48–2.78 Å. There are a spread of Pr–O bond distances ranging from 2.45–3.06 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.46–2.80 Å. There are a spread of Pr–O bond distances ranging from 2.44–3.04 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.43–2.78 Å. There are a spread of Pr–O bond distances ranging from 2.46–3.07 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiNO3 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the second Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with four SiNO3 tetrahedra. Both Al–N bond lengths are 1.81 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with three SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.88 Å. The Al–O bond length is 1.77 Å. There are fifteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form corner-sharing SiNO3 tetrahedra. The Si–N bond length is 1.68 Å. There is one shorter (1.64 Å) and two longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one AlN2O2 tetrahedra and corners with two SiN3O tetrahedra. The Si–N bond length is 1.67 Å. There are a spread of Si–O bond distances ranging from 1.65–1.71 Å. In the third Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one SiN3O tetrahedra and corners with two AlO4 tetrahedra. The Si–N bond length is 1.70 Å. There is one shorter (1.65 Å) and two longer (1.69 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.71 Å) and one longer (1.72 Å) Si–N bond length. There is one shorter (1.66 Å) and one longer (1.74 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the sixth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiNO3 tetrahedra. There is two shorter (1.72 Å) and one longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.74 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with three SiNO3 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.75 Å. The Si–O bond length is 1.80 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.72 Å) and one longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.78 Å. In the ninth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.70 Å) Si–N bond length. There is one shorter (1.73 Å) and one longer (1.75 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.80 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN2O2 tetrahedra and corners with two SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.74 Å. The Si–O bond length is 1.68 Å. In the twelfth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.74 Å. The Si–O bond length is 1.68 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.76 Å. The Si–O bond length is 1.68 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with two SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.75 Å. The Si–O bond length is 1.68 Å. In the fifteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN2O2 tetrahedra and corners with two SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.75 Å. The Si–O bond length is 1.68 Å. There are twenty-one inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a distorted tetrahedral geometry to two Pr3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to two Pr3+, one Al3+, and one Si4+ atom to form distorted NPr2AlSi tetrahedra that share corners with two OPr3Al tetrahedra and an edgeedge with one OPr3Al tetrahedra. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+ and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+, one Al3+, and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+, one Al3+, and one Si4+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+, one Al3+, and one Si4+ atom. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the twentieth N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the twenty-first N3- site, N3- is bonded in a 4-coordinate geometry to two Pr3+, one Al3+, and one Si4+ atom. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Pr3+ and one Al3+ atom to form distorted OPr3Al tetrahedra that share a cornercorner with one NPr2AlSi tetrahedra, a cornercorner with one OPr3Al tetrahedra, and an edgeedge with one NPr2AlSi tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to three Pr3+ and one Al3+ atom to form distorted OPr3Al tetrahedra that share a cornercorner with one NPr2AlSi tetrahedra and a cornercorner with one OPr3Al tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinat