DOI: 10.17188/1284339
title: Materials Data on Pr16Si16N27Cl3O14 by Materials Project

description: Pr16Si16N27O14Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to three N3-, three O2-, and one Cl1- atom to form distorted PrN3ClO3 hexagonal pyramids that share corners with two PrN5ClO hexagonal pyramids, a cornercorner with one PrN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, edges with two PrN3ClO3 hexagonal pyramids, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.53–2.62 Å. There are a spread of Pr–O bond distances ranging from 2.34–2.59 Å. The Pr–Cl bond length is 2.94 Å. In the second Pr3+ site, Pr3+ is bonded to three N3-, three O2-, and one Cl1- atom to form distorted PrN3ClO3 hexagonal pyramids that share corners with two PrN3O4 hexagonal pyramids, corners with two PrN4ClO2 pentagonal bipyramids, corners with three SiN3O tetrahedra, edges with two PrN3O4 hexagonal pyramids, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.49–2.61 Å. There are a spread of Pr–O bond distances ranging from 2.35–2.63 Å. The Pr–Cl bond length is 2.91 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three N3-, three O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.55–2.60 Å. There are a spread of Pr–O bond distances ranging from 2.53–2.70 Å. The Pr–Cl bond length is 3.18 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three N3-, three O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.48–2.70 Å. There are a spread of Pr–O bond distances ranging from 2.26–2.59 Å. The Pr–Cl bond length is 3.04 Å. In the fifth Pr3+ site, Pr3+ is bonded to three N3- and four O2- atoms to form distorted PrN3O4 hexagonal pyramids that share corners with three PrN3ClO3 hexagonal pyramids, corners with three SiN3O tetrahedra, an edgeedge with one PrN3ClO3 hexagonal pyramid, an edgeedge with one PrN2O5 pentagonal bipyramid, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.56–2.63 Å. There are a spread of Pr–O bond distances ranging from 2.43–2.58 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two N3-, four O2-, and one Cl1- atom. There are one shorter (2.52 Å) and one longer (2.57 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.26–2.77 Å. The Pr–Cl bond length is 3.05 Å. In the seventh Pr3+ site, Pr3+ is bonded to two N3- and five O2- atoms to form distorted PrN2O5 pentagonal bipyramids that share corners with two PrN3O4 hexagonal pyramids, corners with two PrN5O2 pentagonal bipyramids, corners with three SiN2O2 tetrahedra, edges with two PrN3O4 hexagonal pyramids, and edges with three SiN3O tetrahedra. Both Pr–N bond lengths are 2.57 Å. There are a spread of Pr–O bond distances ranging from 2.36–2.72 Å. In the eighth Pr3+ site, Pr3+ is bonded to three N3-, three O2-, and one Cl1- atom to form distorted PrN3ClO3 hexagonal pyramids that share corners with two PrN3ClO3 hexagonal pyramids, a cornercorner with one PrN5ClO pentagonal bipyramid, corners with three SiN3O tetrahedra, edges with two PrN3ClO3 hexagonal pyramids, and edges with three SiN2O2 tetrahedra. There are a spread of Pr–N bond distances ranging from 2.56–2.58 Å. There are a spread of Pr–O bond distances ranging from 2.33–2.64 Å. The Pr–Cl bond length is 2.91 Å. In the ninth Pr3+ site, Pr3+ is bonded to three N3- and four O2- atoms to form distorted PrN3O4 hexagonal pyramids that share a cornercorner with one PrN3O4 hexagonal pyramid, corners with two PrN5O2 pentagonal bipyramids, corners with three SiN3O tetrahedra, edges with two PrN3ClO3 hexagonal pyramids, and edges with three SiN2O2 tetrahedra. There are a spread of Pr–N bond distances ranging from 2.52–2.71 Å. There are a spread of Pr–O bond distances ranging from 2.44–2.64 Å. In the tenth Pr3+ site, Pr3+ is bonded to three N3- and four O2- atoms to form distorted PrN3O4 hexagonal pyramids that share a cornercorner with one PrN3ClO3 hexagonal pyramid, corners with three PrN2O5 pentagonal bipyramids, corners with three SiN3O tetrahedra, edges with two PrN3ClO3 hexagonal pyramids, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.58–2.68 Å. There are a spread of Pr–O bond distances ranging from 2.35–2.63 Å. In the eleventh Pr3+ site, Pr3+ is bonded to three N3-, three O2-, and one Cl1- atom to form distorted PrN3ClO3 hexagonal pyramids that share a cornercorner with one PrN3ClO3 hexagonal pyramid, a cornercorner with one PrN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, edges with two PrN3ClO3 hexagonal pyramids, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.47–2.58 Å. There are a spread of Pr–O bond distances ranging from 2.34–2.74 Å. The Pr–Cl bond length is 2.98 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three N3-, three O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.54–2.58 Å. There are a spread of Pr–O bond distances ranging from 2.54–2.69 Å. The Pr–Cl bond length is 3.16 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three N3-, three O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.53–2.58 Å. There are a spread of Pr–O bond distances ranging from 2.52–2.94 Å. The Pr–Cl bond length is 3.12 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three N3-, three O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.52–2.61 Å. There are a spread of Pr–O bond distances ranging from 2.27–2.56 Å. The Pr–Cl bond length is 3.06 Å. In the fifteenth Pr3+ site, Pr3+ is bonded to three N3-, three O2-, and one Cl1- atom to form distorted PrN3ClO3 hexagonal pyramids that share corners with two PrN3O4 hexagonal pyramids, corners with two PrN4ClO2 pentagonal bipyramids, corners with three SiN3O tetrahedra, an edgeedge with one PrN3O4 hexagonal pyramid, an edgeedge with one PrN2O5 pentagonal bipyramid, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.47–2.60 Å. There are a spread of Pr–O bond distances ranging from 2.35–2.60 Å. The Pr–Cl bond length is 2.93 Å. In the sixteenth Pr3+ site, Pr3+ is bonded to three N3-, three O2-, and one Cl1- atom to form distorted PrN3ClO3 hexagonal pyramids that share corners with three PrN3ClO3 hexagonal pyramids, corners with three SiN3O tetrahedra, an edgeedge with one PrN4ClO2 hexagonal pyramid, an edgeedge with one PrN4ClO2 pentagonal bipyramid, and edges with three SiN2O2 tetrahedra. There are a spread of Pr–N bond distances ranging from 2.52–2.68 Å. There are a spread of Pr–O bond distances ranging from 2.31–2.56 Å. The Pr–Cl bond length is 2.94 Å. In the seventeenth Pr3+ site, Pr3+ is bonded to five N3- and two O2- atoms to form distorted PrN5O2 pentagonal bipyramids that share corners with two PrN3O4 hexagonal pyramids, corners with two PrN2O5 pentagonal bipyramids, corners with three SiN3O tetrahedra, edges with two PrN5ClO hexagonal pyramids, and edges with three SiN2O2 tetrahedra. There are a spread of Pr–N bond distances ranging from 2.47–2.79 Å. There are one shorter (2.46 Å) and one longer (2.52 Å) Pr–O bond lengths. In the eighteenth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five N3-, one O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.40–3.02 Å. The Pr–O bond length is 2.62 Å. The Pr–Cl bond length is 3.37 Å. In the nineteenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Pr–N bond distances ranging from 2.42–2.82 Å. The Pr–O bond length is 2.59 Å. In the twentieth Pr3+ site, Pr3+ is bonded to four N3-, two O2-, and one Cl1- atom to form distorted PrN4ClO2 hexagonal pyramids that share corners with three PrN3ClO3 hexagonal pyramids, corners with three SiN4 tetrahedra, edges with two PrN4ClO2 pentagonal bipyramids, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.27–2.66 Å. There are one shorter (2.58 Å) and one longer (2.61 Å) Pr–O bond lengths. The Pr–Cl bond length is 3.03 Å. In the twenty-first Pr3+ site, Pr3+ is bonded to four N3-, two O2-, and one Cl1- atom to form distorted PrN4ClO2 pentagonal bipyramids that share corners with three PrN3O4 hexagonal pyramids, a cornercorner with one PrN5O2 pentagonal bipyramid, corners with three SiN4 tetrahedra, an edgeedge with one PrN4ClO2 pentagonal bipyramid, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.35–2.71 Å. There are one shorter (2.47 Å) and one longer (2.64 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.93 Å. In the twenty-second Pr3+ site, Pr3+ is bonded to four N3-, two O2-, and one Cl1- atom to form distorted PrN4ClO2 pentagonal bipyramids that share corners with two PrN3ClO3 hexagonal pyramids, a cornercorner with one PrN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, an edgeedge with one PrN4ClO2 pentagonal bipyramid, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.48–2.67 Å. There are one shorter (2.36 Å) and one longer (2.57 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.93 Å. In the twenty-third Pr3+ site, Pr3+ is bonded to four N3-, two O2-, and one Cl1- atom to form distorted PrN4ClO2 pentagonal bipyramids that share corners with four PrN3ClO3 hexagonal pyramids, corners with three SiN3O tetrahedra, an edgeedge with one PrN4ClO2 hexagonal pyramid, an edgeedge with one PrN5ClO pentagonal bipyramid, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.48–2.72 Å. There are one shorter (2.31 Å) and one longer (2.51 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.99 Å. In the twenty-fourth Pr3+ site, Pr3+ is bonded to four N3-, two O2-, and one Cl1- atom to form distorted PrN4ClO2 hexagonal pyramids that share corners with two PrN3ClO3 hexagonal pyramids, corners with three SiN3O tetrahedra, an edgeedge with one PrN3ClO3 hexagonal pyramid, an edgeedge with one PrN4ClO2 pentagonal bipyramid, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.34–2.64 Å. There are one shorter (2.59 Å) and one longer (2.74 Å) Pr–O bond lengths. The Pr–Cl bond length is 3.10 Å. In the twenty-fifth Pr3+ site, Pr3+ is bonded to five N3-, one O2-, and one Cl1- atom to form distorted PrN5ClO hexagonal pyramids that share corners with three PrN3ClO3 hexagonal pyramids, a cornercorner with one PrN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, an edgeedge with one PrN5ClO hexagonal pyramid, an edgeedge with one PrN5O2 pentagonal bipyramid, and edges with three SiN4 tetrahedra. There are a spread of Pr–N bond distances ranging from 2.33–2.80 Å. The Pr–O bond length is 2.55 Å. The Pr–Cl bond length is 3.02 Å. In the twenty-sixth Pr3+ site, Pr3+ is bonded to four N3-, two O2-, and one Cl1- atom to form distorted PrN4ClO2 pentagonal bipyramids that share a cornercorner with one PrN3ClO3 hexagonal pyramid, a cornercorner with one PrN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, edges with two PrN3ClO3 hexagonal pyramids, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.51–2.77 Å. There are one shorter (2.34 Å) and one longer (2.56 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.93 Å. In the twenty-seventh Pr3+ site, Pr3+ is bonded to five N3-, one O2-, and one Cl1- atom to form distorted PrN5ClO hexagonal pyramids that share a cornercorner with one PrN3ClO3 hexagonal pyramid, corners with three PrN2O5 pentagonal bipyramids, corners with three SiN3O tetrahedra, an edgeedge with one PrN5ClO hexa