Materials Data on K2Mg5Cu3(AsO4)6 by Materials Project
K2Mg5Cu3(AsO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.00 Å. There are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.28 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three MgO6 octahedra, and corners with two MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three MgO6 octahedra, and corners with two MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MgO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four MgO6 octahedra and corners with two MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three MgO6 octahedra, and corners with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three MgO6 octahedra, and corners with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Mg2+, one Cu2+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mg2+, and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mg2+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mg2+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cu2+, and one As5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1673092
- Report Number(s):
- mp-1223744
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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