Materials Data on BaCa2(PN2)6 by Materials Project
BaCa2(PN2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (2.99 Å) and six longer (3.09 Å) Ba–N bond lengths. Ca2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ca–N bond distances ranging from 2.60–2.88 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent PN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two equivalent Ca2+, and two equivalent P5+ 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:
- 1279933
- Report Number(s):
- mp-6404
- Country of Publication:
- United States
- Language:
- English
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