Materials Data on Ca4MgCo(AsO5)4 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1674349· OSTI ID:1674349

Ca4MgCo(AsO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.98 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.71–2.33 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one As atom. In the second O site, O is bonded to two equivalent Ca, one Co, and one As atom to form a mixture of distorted edge and corner-sharing OCa2CoAs tetrahedra. In the third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Mg atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Co atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one As atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one As atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Co, and one As atom.

• 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: 1674349
• Report Number(s): mp-1227829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ca-Co-Mg-O
Ca4MgCo(AsO5)4
crystal structure