Materials Data on Sr2Mn2Cu(AsO)2 by Materials Project

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

DOI:https://doi.org/10.17188/1642549· OSTI ID:1642549

Sr2CuMn2As2O2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.27 Å. There are two shorter (2.66 Å) and two longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.27 Å. There are two shorter (2.66 Å) and two longer (2.67 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.27 Å. There are two shorter (2.66 Å) and two longer (2.67 Å) Sr–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to two equivalent As3- and four equivalent O2- atoms. Both Mn–As bond lengths are 3.17 Å. All Mn–O bond lengths are 2.06 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra and edges with four equivalent CuAs4 tetrahedra. All Mn–As bond lengths are 2.58 Å. Cu2+ is bonded to four equivalent As3- atoms to form CuAs4 tetrahedra that share corners with four equivalent CuAs4 tetrahedra and edges with four equivalent MnAs4 tetrahedra. All Cu–As bond lengths are 2.58 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, three Mn2+, and two equivalent Cu2+ atoms. O2- is bonded to four Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

• 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: 1642549
• Report Number(s): mp-1218747
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cu-Mn-O-Sr
Sr2Mn2Cu(AsO)2
crystal structure