Materials Data on LaP3H3WO9 by Materials Project

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

DOI:https://doi.org/10.17188/1699525· OSTI ID:1699525

LaWP3H3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.84 Å. W3+ is bonded to one H1- and four O2- atoms to form distorted WHO4 square pyramids that share corners with five PHO3 tetrahedra. The W–H bond length is 2.01 Å. There are a spread of W–O bond distances ranging from 2.09–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one WHO4 square pyramid. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent WHO4 square pyramids. The P–H bond length is 1.47 Å. There are a spread of P–O bond distances ranging from 1.51–1.53 Å. In the third P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent WHO4 square pyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one W3+ and one P5+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one W3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ 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: 1699525
• Report Number(s): mp-1212220
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-La-O-P-W
LaP3H3WO9
crystal structure