Materials Data on K2Pr4Cl9O2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1270503· OSTI ID:1270503

K2Pr4O2Cl9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.03–3.43 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.40 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.13 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Pr–O bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.90–3.32 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.40 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.17 Å. O is bonded to four Pr atoms to form OPr4 tetrahedra that share corners with six ClK2Pr2 trigonal pyramids, edges with two equivalent OPr4 tetrahedra, and edges with two ClK2Pr2 trigonal pyramids. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded to two equivalent K and two Pr atoms to form distorted ClK2Pr2 trigonal pyramids that share corners with two equivalent OPr4 tetrahedra, corners with three ClK2Pr2 trigonal pyramids, an edgeedge with one OPr4 tetrahedra, and edges with two ClK2Pr2 trigonal pyramids. In the second Cl site, Cl is bonded to one K and three Pr atoms to form distorted ClKPr3 trigonal pyramids that share corners with four equivalent OPr4 tetrahedra, corners with three ClK2Pr2 trigonal pyramids, an edgeedge with one OPr4 tetrahedra, and edges with two ClK2Pr2 trigonal pyramids. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Pr atoms. In the fourth Cl site, Cl is bonded in a 6-coordinate geometry to two equivalent K and four Pr atoms. In the fifth Cl site, Cl is bonded in a distorted linear geometry to two Pr atoms. In the sixth Cl site, Cl is bonded in a 5-coordinate geometry to three Pr 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: 1270503
• Report Number(s): mp-558801
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-K-O-Pr
K2Pr4Cl9O2
crystal structure