Materials Data on NdP2(HO2)3 by Materials Project

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

DOI:https://doi.org/10.17188/1715137· OSTI ID:1715137

NdP2(HO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.33- and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.33- and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one P5+ atom. In the third H+0.33- site, H+0.33- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one P5+, and one H+0.33- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one P5+, and one H+0.33- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ 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: 1715137
• Report Number(s): mp-1220628
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Nd-O-P
NdP2(HO2)3
crystal structure