Materials Data on Rb9Cu7P8(ClO4)7 by Materials Project

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

DOI:https://doi.org/10.17188/1715090· OSTI ID:1715090

Rb9Cu7P8(O4Cl)7 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.33 Å. There are one shorter (3.20 Å) and two longer (3.30 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- and two equivalent Cl1- atoms. There are four shorter (3.26 Å) and eight longer (3.31 Å) Rb–O bond lengths. Both Rb–Cl bond lengths are 3.41 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to seven O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.52 Å. There are one shorter (3.20 Å) and two longer (3.87 Å) Rb–Cl bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted CuClO4 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra and corners with three equivalent CuClO4 trigonal bipyramids. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. The Cu–Cl bond length is 2.72 Å. In the second Cu2+ site, Cu2+ is bonded to four equivalent O2- and one Cl1- atom to form distorted CuClO4 square pyramids that share corners with four equivalent PO4 tetrahedra. All Cu–O bond lengths are 1.98 Å. The Cu–Cl bond length is 2.64 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuClO4 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CuClO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two equivalent P5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Rb1+ and four equivalent Cu2+ atoms to form distorted corner-sharing ClRb2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Cl1- site, Cl1- is bonded in a distorted trigonal bipyramidal geometry to four Rb1+ and one Cu2+ 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: 1715090
• Report Number(s): mp-1202108
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Cu-O-P-Rb
Rb9Cu7P8(ClO4)7
crystal structure