Materials Data on Lu2Cu(B2O5)2 by Materials Project
Lu2Cu(B2O5)2 is Esseneite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.63 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, one Cu2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Lu3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+, one Cu2+, and two B3+ 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:
- 1192423
- Report Number(s):
- mp-17268
- Country of Publication:
- United States
- Language:
- English
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