Title: Materials Data on Pr2Mo15O28 by Materials Project

Abstract

Pr2Mo15O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.98 Å. In the second Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.28–2.60 Å. There are fifteen inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.08–2.16 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 1.98–2.09 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms tomore » form MoO5 square pyramids that share corners with six MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.16 Å. In the fourth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Mo–O bond distances ranging from 2.11–2.22 Å. In the fifth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 2.09–2.20 Å. In the sixth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with five MoO5 square pyramids, and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Mo–O bond distances ranging from 1.98–2.09 Å. In the seventh Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.21 Å. In the eighth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 1.99–2.17 Å. In the ninth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–O bond distances ranging from 2.00–2.13 Å. In the tenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.93–2.14 Å. In the eleventh Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 2.13–2.22 Å. In the twelfth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with six MoO5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–O bond distances ranging from 1.79–2.08 Å. In the thirteenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.08 Å) and four longer (2.15 Å) Mo–O bond lengths. In the fourteenth Mo+3.33+ site, Mo+3.33+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mo–O bond distances ranging from 1.95–2.24 Å. In the fifteenth Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four MoO5 square pyramids, and edges with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 2.11–2.24 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the second O2- site, O2- is bonded in a water-like geometry to two Mo+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Mo+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mo+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two Mo+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Mo+3.33+ atoms. In the eleventh O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of distorted corner and edge-sharing OPrMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the fifteenth O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form a mixture of corner and edge-sharing OPrMo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.33+ atoms. In the twenty-second O2- site, O2- is bonded to one Pr3+ and three Mo+3.33+ atoms to form distorted corner-sharing OPrMo3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a see-saw-like geometry to four Mo+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Pr3+ and two Mo+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mo+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+3.33+ atoms.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-33652

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Pr2Mo15O28; Mo-O-Pr

OSTI Identifier:

1206638

DOI:

https://doi.org/10.17188/1206638