DOI: 10.17188/1285490
title: Materials Data on Pr4Si4N7ClO3 by Materials Project

description: Pr4Si4N7O3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four 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 equivalent PrN4ClO2 hexagonal pyramids, corners with two equivalent PrN4ClO2 pentagonal bipyramids, corners with three SiN3O tetrahedra, an edgeedge with one PrN4ClO2 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 2.56–2.63 Å. There are a spread of Pr–O bond distances ranging from 2.33–2.56 Å. The Pr–Cl bond length is 2.97 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Pr–N bond distances ranging from 2.47–2.63 Å. There are one shorter (2.59 Å) and one longer (2.60 Å) Pr–O bond lengths. The Pr–Cl bond length is 3.27 Å. In the 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, edges with two PrN3ClO3 hexagonal pyramids, and edges with three SiN3O tetrahedra. There are a spread of Pr–N bond distances ranging from 2.48–2.71 Å. There are one shorter (2.33 Å) and one longer (2.56 Å) Pr–O bond lengths. The Pr–Cl bond length is 2.98 Å. In the 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 equivalent PrN3ClO3 hexagonal pyramids, corners with two equivalent PrN4ClO2 pentagonal bipyramids, 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 2.28–2.63 Å. There are one shorter (2.57 Å) and one longer (2.59 Å) Pr–O bond lengths. The Pr–Cl bond length is 3.04 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two PrN3ClO3 hexagonal pyramids, a cornercorner with one PrN4ClO2 pentagonal bipyramid, corners with three SiN4 tetrahedra, edges with two PrN3ClO3 hexagonal pyramids, and an edgeedge with one PrN4ClO2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.72 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one PrN4ClO2 hexagonal pyramid, a cornercorner with one PrN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, an edgeedge with one PrN4ClO2 hexagonal pyramid, and an edgeedge with one PrN4ClO2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one PrN3ClO3 hexagonal pyramid, a cornercorner with one PrN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, an edgeedge with one PrN3ClO3 hexagonal pyramid, and an edgeedge with one PrN4ClO2 pentagonal bipyramid. There is two shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two PrN3ClO3 hexagonal pyramids, corners with three SiN3O tetrahedra, and edges with two PrN3ClO3 hexagonal pyramids. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.69 Å. There are seven 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 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Pr3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+ and two Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-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 in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. Cl1- is bonded in a distorted tetrahedral geometry to four Pr3+ atoms.