Materials Data on Ga2P3(NO4)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1752840· OSTI ID:1752840

Ga2P3(NO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.75 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 150 degrees geometry to two equivalent N1+ atoms. Both N–N bond lengths are 1.23 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The N–O bond length is 1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ 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: 1752840
• Report Number(s): mp-1197103
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-N-O-P
Ga2P3(NO4)3
crystal structure