Materials Data on Na3Cd4P6H10(ClO8)3 by Materials Project

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

DOI:https://doi.org/10.17188/1718535· OSTI ID:1718535

Na3Cd4P6H10(O8Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.36–2.92 Å. The Na–Cl bond length is 2.86 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are two shorter (2.44 Å) and two longer (2.46 Å) Na–O bond lengths. There are one shorter (2.84 Å) and one longer (2.85 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. Both Na–Cl bond lengths are 2.85 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- and two Cl1- atoms to form distorted CdCl2O4 octahedra that share a cornercorner with one CdCl2O4 octahedra, corners with four PO4 tetrahedra, and edges with two CdCl2O4 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cd–O bond distances ranging from 2.29–2.34 Å. There are one shorter (2.60 Å) and one longer (2.83 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to four O2- and two Cl1- atoms to form distorted CdCl2O4 octahedra that share a cornercorner with one CdCl2O4 octahedra, corners with four PO4 tetrahedra, and edges with two CdCl2O4 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cd–O bond distances ranging from 2.27–2.33 Å. There are one shorter (2.65 Å) and one longer (2.86 Å) Cd–Cl bond lengths. In the third Cd2+ site, Cd2+ is bonded to four O2- and two Cl1- atoms to form distorted CdCl2O4 octahedra that share a cornercorner with one CdCl2O4 octahedra, corners with four PO4 tetrahedra, and edges with two CdCl2O4 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cd–O bond distances ranging from 2.29–2.34 Å. There are one shorter (2.60 Å) and one longer (2.84 Å) Cd–Cl bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four O2- and two Cl1- atoms to form distorted CdCl2O4 octahedra that share a cornercorner with one CdCl2O4 octahedra, corners with four PO4 tetrahedra, and edges with two CdCl2O4 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cd–O bond distances ranging from 2.27–2.33 Å. There are one shorter (2.65 Å) and one longer (2.85 Å) Cd–Cl bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ 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 sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.69 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the tenth H1+ site, H1+ 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. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cd2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H1+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two Na1+ and two Cd2+ atoms to form ClNa2Cd2 tetrahedra that share corners with two equivalent ClNa2Cd2 tetrahedra and an edgeedge with one ClNaCd4 trigonal bipyramid. In the second Cl1- site, Cl1- is bonded to one Na1+ and four Cd2+ atoms to form distorted edge-sharing ClNaCd4 trigonal bipyramids. In the third Cl1- site, Cl1- is bonded to two Na1+ and two Cd2+ atoms to form ClNa2Cd2 tetrahedra that share corners with two equivalent ClNa2Cd2 tetrahedra and an edgeedge with one ClNaCd4 trigonal bipyramid.

• 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: 1718535
• Report Number(s): mp-1173819
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Cl-H-Na-O-P
Na3Cd4P6H10(ClO8)3
crystal structure