Materials Data on Pr3CrS6 by Materials Project

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

DOI:https://doi.org/10.17188/1700252· OSTI ID:1700252

Pr3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.09 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.22 Å. In the third Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent PrS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Pr–S bond distances ranging from 2.82–2.95 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent PrS7 pentagonal bipyramids. There are two shorter (2.43 Å) and four longer (2.52 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PrS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.36 Å) and four longer (2.52 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Pr3+ and one Cr3+ atom to form distorted SPr3Cr trigonal pyramids that share corners with four SPr5 trigonal bipyramids, corners with three equivalent SPr3Cr trigonal pyramids, and a faceface with one SPr5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 trigonal bipyramids that share corners with four equivalent SPr4Cr trigonal bipyramids, corners with two equivalent SPr3Cr trigonal pyramids, edges with three SPr5 trigonal bipyramids, and a faceface with one SPr3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Pr3+ and one Cr3+ atom to form distorted SPr4Cr trigonal bipyramids that share corners with five SPr5 trigonal bipyramids, corners with two equivalent SPr3Cr trigonal pyramids, and edges with three SPr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Cr3+ 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: 1700252
• Report Number(s): mp-1209952
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Pr-S
Pr3CrS6
crystal structure