Materials Data on Ga2P3H8(NO4)3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1696375· OSTI ID:1696375

Ga2P3NO12(NH4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one Ga2P3NO12 framework. In the Ga2P3NO12 framework, 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 1.86–2.04 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 three equivalent GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids. All P–O bond lengths are 1.55 Å. N+1.67- is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both N–O bond lengths are 3.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one N+1.67- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ 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: 1696375
• Report Number(s): mp-1212950
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-H-N-O-P
Ga2P3H8(NO4)3
crystal structure