Materials Data on Mn2CrAs3 by Materials Project

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

DOI:https://doi.org/10.17188/1716970· OSTI ID:1716970

CrMn2As3 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Cr–As bond distances ranging from 2.38–2.60 Å. In the second Cr5+ site, Cr5+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with twelve MnAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cr–As bond distances ranging from 2.38–2.59 Å. In the third Cr5+ site, Cr5+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with twelve MnAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cr–As bond distances ranging from 2.38–2.59 Å. In the fourth Cr5+ site, Cr5+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cr–As bond distances ranging from 2.39–2.60 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with six MnAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.61 Å. In the second Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with six MnAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.61 Å. In the third Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four CrAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four CrAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.38–2.59 Å. In the fifth Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with twelve MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four CrAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.60 Å. In the sixth Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight CrAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.62 Å. In the seventh Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight CrAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–As bond distances ranging from 2.39–2.56 Å. In the eighth Mn2+ site, Mn2+ is bonded to six As3- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight CrAs6 octahedra, edges with six MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–As bond distances ranging from 2.37–2.59 Å. There are twelve inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to one Cr5+ and five Mn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to two Cr5+ and four Mn2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to one Cr5+ and five Mn2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to two Cr5+ and four Mn2+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to one Cr5+ and five Mn2+ atoms. In the sixth As3- site, As3- is bonded in a 6-coordinate geometry to one Cr5+ and five Mn2+ atoms. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to four Cr5+ and two Mn2+ atoms. In the eighth As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr5+ and four Mn2+ atoms. In the ninth As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr5+ and four Mn2+ atoms. In the tenth As3- site, As3- is bonded in a 6-coordinate geometry to four Cr5+ and two Mn2+ atoms. In the eleventh As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr5+ and four Mn2+ atoms. In the twelfth As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent Cr5+ and four Mn2+ 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: 1716970
• Report Number(s): mp-1222085
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cr-Mn
Mn2CrAs3
crystal structure