Materials Data on LaP3(HO)6 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1287951· OSTI ID:1287951

(LaP3H5O6)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one LaP3H5O6 framework. In the LaP3H5O6 framework, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.73 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted trigonal non-coplanar geometry to one H+0.33+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.33+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the third P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.33+ and two O2- atoms. There is one shorter (1.39 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are five inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ 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: 1287951
• Report Number(s): mp-740930
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-La-O-P
LaP3(HO)6
crystal structure