Materials Data on LaP3H8O7 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285186· OSTI ID:1285186

LaP3H8O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaP3H8O7 sheet oriented in the (0, 1, -1) direction. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.65 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 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+0.50+ and two O2- atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) P–H bond length. Both P–O bond lengths are 1.52 Å. In the third P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.50+ and two O2- atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one La3+ and two H+0.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted linear 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. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees 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: 1285186
• Report Number(s): mp-697701
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-La-O-P
LaP3H8O7
crystal structure