DOI: 10.17188/1287293
title: Materials Data on Pr20AlSi19N33Cl2O19 by Materials Project

description: Pr20AlSi19N33O19Cl2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fourteen inequivalent Pr sites. In the first Pr site, Pr is bonded to five N and three O atoms to form distorted PrN5O3 hexagonal bipyramids that share corners with two PrN3O4 pentagonal bipyramids, an edgeedge with one PrN5O3 hexagonal bipyramid, an edgeedge with one AlN2O2 tetrahedra, and edges with five SiN4 tetrahedra. There are a spread of Pr–N bond distances ranging from 2.53–2.83 Å. There are a spread of Pr–O bond distances ranging from 2.58–2.62 Å. In the second Pr site, Pr is bonded to three N and four O atoms to form distorted PrN3O4 pentagonal bipyramids that share corners with two equivalent PrN5O3 hexagonal bipyramids, a cornercorner with one SiN3O tetrahedra, an edgeedge with one AlN2O2 tetrahedra, and edges with three SiN3O tetrahedra. There are one shorter (2.45 Å) and two longer (2.59 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.45–2.86 Å. In the third Pr site, Pr is bonded in a 9-coordinate geometry to six N, two equivalent O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.49–3.10 Å. Both Pr–O bond lengths are 2.71 Å. The Pr–Cl bond length is 3.23 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to four N and three O atoms. There are a spread of Pr–N bond distances ranging from 2.36–2.68 Å. There are a spread of Pr–O bond distances ranging from 2.45–2.75 Å. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to three N, four O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.55–2.66 Å. There are a spread of Pr–O bond distances ranging from 2.36–2.87 Å. The Pr–Cl bond length is 3.16 Å. In the sixth Pr site, Pr is bonded in a 6-coordinate geometry to six N and two equivalent O atoms. There are a spread of Pr–N bond distances ranging from 2.40–3.06 Å. Both Pr–O bond lengths are 2.71 Å. In the seventh Pr site, Pr is bonded to three N and four O atoms to form distorted PrN3O4 pentagonal bipyramids that share corners with two equivalent PrN5O3 hexagonal bipyramids, a cornercorner with one SiN4 tetrahedra, an edgeedge with one AlN2O2 tetrahedra, and edges with three SiN2O2 tetrahedra. There are one shorter (2.46 Å) and two longer (2.63 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.39–2.71 Å. In the eighth Pr site, Pr is bonded in a 8-coordinate geometry to four N and four O atoms. There are a spread of Pr–N bond distances ranging from 2.55–2.83 Å. There are a spread of Pr–O bond distances ranging from 2.47–2.59 Å. In the ninth Pr site, Pr is bonded in a 7-coordinate geometry to four N and three O atoms. There are a spread of Pr–N bond distances ranging from 2.47–2.63 Å. There are two shorter (2.46 Å) and one longer (2.68 Å) Pr–O bond lengths. In the tenth Pr site, Pr is bonded in a 9-coordinate geometry to six N, two equivalent O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.51–3.16 Å. Both Pr–O bond lengths are 2.69 Å. The Pr–Cl bond length is 3.17 Å. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to four N and three O atoms. There are a spread of Pr–N bond distances ranging from 2.49–2.70 Å. There are a spread of Pr–O bond distances ranging from 2.41–2.48 Å. In the twelfth Pr site, Pr is bonded in a 8-coordinate geometry to five N, two O, and one Cl atom. There are a spread of Pr–N bond distances ranging from 2.37–2.78 Å. Both Pr–O bond lengths are 2.45 Å. The Pr–Cl bond length is 3.20 Å. In the thirteenth Pr site, Pr is bonded in a 6-coordinate geometry to six N and two equivalent O atoms. There are a spread of Pr–N bond distances ranging from 2.43–3.04 Å. Both Pr–O bond lengths are 2.72 Å. In the fourteenth Pr site, Pr is bonded in a 7-coordinate geometry to five N and two O atoms. There are a spread of Pr–N bond distances ranging from 2.42–2.62 Å. There are one shorter (2.64 Å) and one longer (2.79 Å) Pr–O bond lengths. Al is bonded to two equivalent N and two O atoms to form AlN2O2 tetrahedra that share corners with two equivalent SiN3O tetrahedra, edges with two equivalent PrN5O3 hexagonal bipyramids, and edges with two PrN3O4 pentagonal bipyramids. Both Al–N bond lengths are 1.82 Å. There is one shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN2O2 tetrahedra, corners with two SiN3O tetrahedra, an edgeedge with one PrN5O3 hexagonal bipyramid, and an edgeedge with one PrN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three SiN4 tetrahedra and an edgeedge with one PrN5O3 hexagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.67 Å. In the third Si site, Si is bonded to two equivalent N and two O atoms to form SiN2O2 tetrahedra that share corners with two equivalent SiN3O tetrahedra and edges with two PrN3O4 pentagonal bipyramids. Both Si–N bond lengths are 1.71 Å. There is one shorter (1.67 Å) and one longer (1.69 Å) Si–O bond length. In the fourth Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one PrN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.76 Å. The Si–O bond length is 1.68 Å. In the sixth Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.71 Å) and one longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the seventh Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.68 Å. In the eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one PrN3O4 pentagonal bipyramid and corners with two equivalent SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.71 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one PrN3O4 pentagonal bipyramid, corners with two equivalent SiN4 tetrahedra, and edges with two equivalent PrN5O3 hexagonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the tenth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one PrN5O3 hexagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.68 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one PrN5O3 hexagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.77 Å. There are twenty inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the second N site, N is bonded to two Pr and two equivalent Si atoms to form a mixture of distorted edge and corner-sharing NPr2Si2 tetrahedra. In the third N site, N is bonded in a 5-coordinate geometry to three Pr, one Al, and one Si atom. In the fourth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share corners with three NPr2Si2 tetrahedra, corners with three OPr3Si tetrahedra, and a cornercorner with one NPr2Si2 trigonal pyramid. In the fifth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share corners with two OPr3Si tetrahedra, corners with four NPr3Si tetrahedra, and a cornercorner with one NPr2Si2 trigonal pyramid. In the sixth N site, N is bonded in a distorted linear geometry to three Pr and two Si atoms. In the seventh N site, N is bonded to two Pr and two equivalent Si atoms to form distorted NPr2Si2 tetrahedra that share corners with two equivalent OPr3Si tetrahedra, corners with six NPr2Si2 trigonal pyramids, and an edgeedge with one NPr2Si2 tetrahedra. In the eighth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the ninth N site, N is bonded in a 2-coordinate geometry to three Pr and two Si atoms. In the tenth N site, N is bonded to two Pr and two equivalent Si atoms to form distorted NPr2Si2 tetrahedra that share corners with six NPr2Si2 trigonal pyramids, an edgeedge with one NPr2Si2 tetrahedra, and edges with two equivalent OPr3Si tetrahedra. In the eleventh N site, N is bonded to four Pr and one Si atom to form distorted NPr4Si square pyramids that share corners with two equivalent NPr3Si2 trigonal bipyramids, a cornercorner with one OPr3Al trigonal pyramid, corners with two equivalent NPr2Si2 trigonal pyramids, edges with four OPr3Si tetrahedra, edges with two equivalent NPr3Si2 trigonal bipyramids, and an edgeedge with one NPr3Si trigonal pyramid. In the twelfth N site, N is bonded to three Pr and two Si atoms to form distorted NPr3Si2 trigonal bipyramids that share a cornercorner with one NPr4Si square pyramid, a cornercorner with one NPr3Si tetrahedra, corners with two OPr3Si tetrahedra, a cornercorner with one NPr3Si trigonal pyramid, an edgeedge with one NPr4Si square pyramid, edges with two OPr3Si tetrahedra, an edgeedge with one NPr3Si2 trigonal bipyramid, an edgeedge with one NPr2Si2 trigonal pyramid, and an edgeedge with one OPr3Si trigonal pyramid. In the thirteenth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share a cornercorner with one NPr4Si square pyramid, corners with three OPr3Si tetrahedra, corners with four NPr2Si2 tetrahedra, a cornercorner with one NPr2Si2 trigonal pyramid, an edgeedge with one OPr3Si tetrahedra, and an edgeedge with one NPr3Si2 trigonal bipyramid. In the fourteenth N site, N is bonded to two Pr and two Si atoms to form distorted NPr2Si2 trigonal pyramids that share a cornercorner with one NPr4Si square pyramid, corners with three OPr3Si tetrahedra, corners with four NPr2Si2 tetrahedra, a cornercorner with one NPr2Si2 trigonal pyramid, and an edgeedge with one NPr3Si2 trigonal bipyramid. In the fifteenth N site, N is bonded to three Pr and two Si atoms to form distorted NPr3Si2 trigonal bipyramids that share a cornercorner with one NPr4Si square pyramid, a cornercorner with one NPr3Si tetrahedra, corners with two OPr3Si tetrahedra, corners with two OPr3Al trigonal pyramids, an edgeedge with one NPr4Si square pyramid, an edgeedge with one NPr3Si tetrahedra, an edgeedge with one NPr3Si2 trigonal bipyramid, and edges with two NPr3Si trigonal pyramids. In the sixteenth N site, N is bonded to three Pr and one Si atom to form distorted NPr3Si trigonal pyramids that share corners with two equivalent OPr3Si tetrahedra, corners with two equivalent NPr3Si2 trigonal bipyramids, an edgeedge with one NPr4Si square pyramid, edges with two equivalent NPr3Si2 trigonal bipyramids, and an edgeedge with one OPr3Al trigonal pyramid. In the seventeenth N site, N is bonded to four Pr and one Si atom to form distorted NPr4Si square pyramids that share corners with two equivalent OPr3Si tetrahedra, corners with two equivalent NPr3Si2 trigonal bipyramids, corners with two equivalent NPr2Si2 trigonal pyramids, edges with two equivalent NPr3Si tetrahedra, edges with two equivalent OPr3Si tetrahedra, edges with two