Materials Data on Ca2PN3 by Materials Project
Ca2PN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven N3- atoms to form CaN7 pentagonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, a cornercorner with one PN4 tetrahedra, corners with four equivalent CaN5 trigonal bipyramids, edges with three equivalent CaN7 pentagonal bipyramids, edges with four equivalent PN4 tetrahedra, and edges with four equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.47–2.64 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, corners with five equivalent PN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with four equivalent CaN7 pentagonal bipyramids, and edges with three equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.44–2.64 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share a cornercorner with one CaN7 pentagonal bipyramid, corners with two equivalent PN4 tetrahedra, corners with five equivalent CaN5 trigonal bipyramids, and edges with four equivalent CaN7 pentagonal bipyramids. There are a spread of P–N bond distances ranging from 1.63–1.68 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded to five Ca2+ and one P5+ atom to form a mixture of distorted corner and edge-sharing NCa5P octahedra. The corner-sharing octahedra tilt angles range from 16–56°. In the third N3- site, N3- is bonded to five Ca2+ and one P5+ atom to form a mixture of distorted corner and edge-sharing NCa5P octahedra. The corner-sharing octahedra tilt angles range from 15–56°.
- 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:
- 1312878
- Report Number(s):
- mp-8977
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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