Materials Data on SrCrCu3Se4 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1715289· OSTI ID:1715289

SrCrCu3Se4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded to four Se2- atoms to form SrSe4 tetrahedra that share corners with four equivalent CrSe4 tetrahedra and corners with twelve CuSe4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Sr–Se bond lengths. Cr3+ is bonded to four Se2- atoms to form CrSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra and edges with six CuSe4 tetrahedra. All Cr–Se bond lengths are 2.36 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra, corners with eight CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra, corners with eight CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra, corners with eight CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Sr2+, one Cr3+, and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to one Sr2+, one Cr3+, and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Sr2+, one Cr3+, and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to one Sr2+, one Cr3+, and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids.

• 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: 1715289
• Report Number(s): mp-1179168
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Cu-Se-Sr
SrCrCu3Se4
crystal structure