Materials Data on La2P3H7O11 by Materials Project
La2P3H7O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.86 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.97 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are seven inequivalent H+0.14+ sites. In the first H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the sixth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H+0.14+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H+0.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1277464
- Report Number(s):
- mp-605691
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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