Materials Data on CuP6Pd11O34 by Materials Project

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

DOI:https://doi.org/10.17188/1731323· OSTI ID:1731323

Pd11CuP6O34 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Pd11CuP6O34 cluster. there are eleven inequivalent Pd+3.27+ sites. In the first Pd+3.27+ site, Pd+3.27+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.97 Å) and three longer (1.98 Å) Pd–O bond length. In the second Pd+3.27+ site, Pd+3.27+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Pd–O bond lengths. In the third Pd+3.27+ site, Pd+3.27+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.97–2.06 Å. In the fourth Pd+3.27+ site, Pd+3.27+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.97–2.06 Å. In the fifth Pd+3.27+ site, Pd+3.27+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Pd–O bond lengths. In the sixth Pd+3.27+ site, Pd+3.27+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.97–2.06 Å. In the seventh Pd+3.27+ site, Pd+3.27+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.97–2.05 Å. In the eighth Pd+3.27+ site, Pd+3.27+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.91–2.06 Å. In the ninth Pd+3.27+ site, Pd+3.27+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.91–2.06 Å. In the tenth Pd+3.27+ site, Pd+3.27+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.91–2.06 Å. In the eleventh Pd+3.27+ site, Pd+3.27+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.91–2.05 Å. Cu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cu–O bond distances ranging from 2.06–2.76 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.50 Å) and three longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.50 Å) and three longer (1.58 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pd+3.27+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pd+3.27+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pd+3.27+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd+3.27+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pd+3.27+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Pd+3.27+ and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pd+3.27+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pd+3.27+ and one Cu2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pd+3.27+ and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded to three Pd+3.27+ and one Cu2+ atom to form a mixture of edge and corner-sharing OCuPd3 tetrahedra. In the thirtieth O2- site, O2- is bonded to three Pd+3.27+ and one Cu2+ atom to form a mixture of edge and corner-sharing OCuPd3 tetrahedra. In the thirty-first O2- site, O2- is bonded to three Pd+3.27+ and one Cu2+ atom to form a mixture of edge and corner-sharing OCuPd3 tetrahedra. In the thirty-second O2- site, O2- is bonded to three Pd+3.27+ and one Cu2+ atom to form a mixture of edge and corner-sharing OCuPd3 tetrahedra. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Pd+3.27+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Pd+3.27+ 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: 1731323
• Report Number(s): mp-1201409
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-P-Pd
CuP6Pd11O34
crystal structure