Materials Data on Pr16(Mo3O8)7 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1651487· OSTI ID:1651487

Pr16(Mo3O8)7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.73 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.38–3.03 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.04 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.86 Å. In the fifth Pr site, Pr is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.76 Å. In the sixth Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.29–3.08 Å. In the seventh Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.34–3.23 Å. In the eighth Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.70 Å. There are eleven inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mo–O bond distances ranging from 2.00–2.15 Å. In the second Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mo–O bond distances ranging from 2.00–2.13 Å. In the third Mo site, Mo is bonded to five O atoms to form a mixture of corner and edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.19 Å. In the fourth Mo site, Mo is bonded to five O atoms to form a mixture of corner and edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.99–2.14 Å. In the fifth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.15 Å. In the sixth Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.98–2.15 Å. In the seventh Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 2.11–2.16 Å. In the eighth Mo site, Mo is bonded to five O atoms to form a mixture of corner and edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.06–2.15 Å. In the ninth Mo site, Mo is bonded to five O atoms to form a mixture of corner and edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.02–2.16 Å. In the tenth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.20 Å. In the eleventh Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.11 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded to two Pr and two Mo atoms to form OPr2Mo2 trigonal pyramids that share corners with five OPr3Mo tetrahedra, corners with two equivalent OPr2Mo3 trigonal bipyramids, a cornercorner with one OPr2Mo2 trigonal pyramid, an edgeedge with one OPr3Mo tetrahedra, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the second O site, O is bonded to two Pr and two Mo atoms to form OPr2Mo2 trigonal pyramids that share corners with five OPr3Mo tetrahedra, a cornercorner with one OPr2Mo3 trigonal bipyramid, a cornercorner with one OPr2Mo2 trigonal pyramid, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the third O site, O is bonded in a 2-coordinate geometry to one Pr and two Mo atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four Pr and one Mo atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Pr and two Mo atoms. In the sixth O site, O is bonded to two Pr and two Mo atoms to form distorted OPr2Mo2 trigonal pyramids that share corners with five OPr3Mo tetrahedra, a cornercorner with one OPr2Mo2 trigonal pyramid, an edgeedge with one OPr2Mo2 tetrahedra, an edgeedge with one OPr2Mo3 trigonal bipyramid, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the seventh O site, O is bonded to two Pr and two Mo atoms to form OPr2Mo2 trigonal pyramids that share corners with five OPr4 tetrahedra, a cornercorner with one OPr2Mo2 trigonal pyramid, an edgeedge with one OPr2Mo3 trigonal bipyramid, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the eighth O site, O is bonded to two Pr and two Mo atoms to form a mixture of distorted corner and edge-sharing OPr2Mo2 tetrahedra. In the ninth O site, O is bonded in a 4-coordinate geometry to one Pr and three Mo atoms. In the tenth O site, O is bonded to two Pr and three Mo atoms to form distorted OPr2Mo3 trigonal bipyramids that share corners with two OPr2Mo2 tetrahedra, corners with three OPr2Mo2 trigonal pyramids, edges with three OPr3Mo tetrahedra, and edges with two OPr2Mo2 trigonal pyramids. In the eleventh O site, O is bonded to three Pr and one Mo atom to form distorted OPr3Mo tetrahedra that share corners with four OPr4 tetrahedra, corners with four OPr2Mo2 trigonal pyramids, edges with two OPr3Mo tetrahedra, and an edgeedge with one OPr2Mo3 trigonal bipyramid. In the twelfth O site, O is bonded to three Pr and one Mo atom to form OPr3Mo tetrahedra that share corners with five OPr4 tetrahedra, a cornercorner with one OPr2Mo2 trigonal pyramid, an edgeedge with one OPr3Mo tetrahedra, an edgeedge with one OPr2Mo3 trigonal bipyramid, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the thirteenth O site, O is bonded to four Pr atoms to form distorted OPr4 tetrahedra that share corners with eight OPr3Mo tetrahedra, corners with five OPr2Mo2 trigonal pyramids, and an edgeedge with one OPr2Mo3 trigonal bipyramid. In the fourteenth O site, O is bonded to four Pr atoms to form OPr4 tetrahedra that share corners with nine OPr3Mo tetrahedra and corners with three OPr2Mo2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Pr and two Mo atoms. In the sixteenth O site, O is bonded to two Pr and two Mo atoms to form distorted OPr2Mo2 tetrahedra that share corners with four OPr4 tetrahedra, a cornercorner with one OPr2Mo2 trigonal pyramid, and edges with two OPr2Mo2 tetrahedra. In the seventeenth O site, O is bonded to two Pr and two Mo atoms to form distorted OPr2Mo2 tetrahedra that share corners with four OPr4 tetrahedra, a cornercorner with one OPr2Mo3 trigonal bipyramid, corners with two OPr2Mo2 trigonal pyramids, and an edgeedge with one OPr2Mo2 tetrahedra. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Pr and two Mo atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Pr and two Mo atoms. In the twentieth O site, O is bonded to two Pr and two Mo atoms to form distorted corner-sharing OPr2Mo2 tetrahedra. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two Pr and two Mo atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Pr and two Mo atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Pr and two Mo atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to two Pr and three Mo atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one Pr and three Mo atoms. In the twenty-sixth O site, O is bonded to three Pr and one Mo atom to form OPr3Mo tetrahedra that share corners with seven OPr3Mo tetrahedra, a cornercorner with one OPr2Mo3 trigonal bipyramid, corners with two OPr2Mo2 trigonal pyramids, and an edgeedge with one OPr3Mo tetrahedra. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to three Pr and one Mo atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two Pr and two Mo 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: 1651487
• Report Number(s): mp-1196789
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-O-Pr
Pr16(Mo3O8)7
crystal structure