Materials Data on NaCdP3(H4O5)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1746591· OSTI ID:1746591

NaCdP3(H4O5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five PHO3 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with five PHO3 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.41 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.25+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to one H+0.25+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. The P–H bond length is 1.41 Å. There is two shorter (1.52 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one H+0.25+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent H+0.25+ sites. In the first H+0.25+ site, H+0.25+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.25+ site, H+0.25+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.25+ site, H+0.25+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.25+ site, H+0.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fifth H+0.25+ site, H+0.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the sixth H+0.25+ site, H+0.25+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the seventh H+0.25+ site, H+0.25+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H+0.25+ site, H+0.25+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.25+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.25+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H+0.25+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one P5+, and one H+0.25+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cd2+, and two H+0.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H+0.25+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H+0.25+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cd2+, and one P5+ atom.

• 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: 1746591
• Report Number(s): mp-1194852
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-H-Na-O-P
NaCdP3(H4O5)2
crystal structure