Materials Data on Na2Cd3P4NClO14 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1707893· OSTI ID:1707893

(Na2Cd3P4O14Cl)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Na2Cd3P4O14Cl framework. In the Na2Cd3P4O14Cl framework, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 octahedra that share corners with two CdClO5 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one CdCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–85°. There are a spread of Cd–O bond distances ranging from 2.27–2.37 Å. The Cd–Cl bond length is 2.88 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted CdCl2O4 octahedra that share corners with four CdClO5 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CdClO5 octahedra. The corner-sharing octahedra tilt angles range from 0–85°. There are two shorter (2.19 Å) and two longer (2.37 Å) Cd–O bond lengths. There are one shorter (2.68 Å) and one longer (2.74 Å) Cd–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdClO5 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdClO5 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cd2+, and one P5+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Cd2+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1707893
• Report Number(s): mp-1210571
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Cl-N-Na-O-P
Na2Cd3P4NClO14
crystal structure