Materials Data on Zn8P18(N12Cl)3 by Materials Project

Abstract

Zn8P18(N12Cl)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three N+2.86- and one Cl1- atom to form ZnN3Cl tetrahedra that share corners with two ZnN3Cl tetrahedra and corners with six PN4 tetrahedra. There are one shorter (2.00 Å) and two longer (2.01 Å) Zn–N bond lengths. The Zn–Cl bond length is 2.50 Å. In the second Zn2+ site, Zn2+ is bonded to three N+2.86- and one Cl1- atom to form ZnN3Cl tetrahedra that share a cornercorner with one ZnN3Cl tetrahedra and corners with six PN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.03–2.05 Å. The Zn–Cl bond length is 2.32 Å. In the third Zn2+ site, Zn2+ is bonded to three N+2.86- and one Cl1- atom to form ZnN3Cl tetrahedra that share corners with two ZnN3Cl tetrahedra and corners with six PN4 tetrahedra. There are two shorter (2.00 Å) and one longer (2.01 Å) Zn–N bond lengths. The Zn–Cl bond length is 2.55 Å. In the fourth Zn2+ site, Zn2+ is bonded to three N+2.86- and one Cl1- atom to form ZnN3Cl tetrahedra that share corners with two ZnN3Cl tetrahedra and corners with six PN4 tetrahedra. There are two shorter (2.01 Å) and one longer (2.02 Å) Zn–N bond lengths. The Zn–Cl bond length is 2.50 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with three ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.66 Å. In the second P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with three ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.65 Å) P–N bond length. In the third P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with two ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. In the fourth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with four ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) P–N bond length. In the fifth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with two ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.66 Å. In the sixth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with three ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.65 Å) P–N bond length. In the seventh P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with two equivalent ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.67 Å. In the eighth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with three ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.65 Å. In the ninth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with three ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.65 Å. In the tenth P5+ site, P5+ is bonded to four N+2.86- atoms to form PN4 tetrahedra that share corners with two equivalent ZnN3Cl tetrahedra and corners with four PN4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.65 Å) P–N bond length. There are eighteen inequivalent N+2.86- sites. In the first N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the second N+2.86- site, N+2.86- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third N+2.86- site, N+2.86- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the fifth N+2.86- site, N+2.86- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N+2.86- site, N+2.86- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the eighth N+2.86- site, N+2.86- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth N+2.86- site, N+2.86- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the eleventh N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the twelfth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the thirteenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the fourteenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the fifteenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the sixteenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the seventeenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. In the eighteenth N+2.86- site, N+2.86- is bonded in a trigonal planar geometry to one Zn2+ and two P5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms.