Materials Data on NaIn3P5H13O19 by Materials Project

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

DOI:https://doi.org/10.17188/1677386· OSTI ID:1677386

NaIn3P5H13O19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five PHO3 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.22 Å. In the second In1+ site, In1+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five PHO3 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.24 Å. In the third In1+ site, In1+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five PHO3 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.24 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.69+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to one H+0.69+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to one H+0.69+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to one H+0.69+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.54 Å. In the fifth P5+ site, P5+ is bonded to one H+0.69+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are thirteen inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H+0.69+ site, H+0.69+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one P5+ atom. In the tenth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one P5+ atom. In the eleventh H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one P5+ atom. In the twelfth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one P5+ atom. In the thirteenth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one P5+ atom. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H+0.69+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one In1+ and two H+0.69+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one In1+ and two H+0.69+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one In1+ and two H+0.69+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one In1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In1+, 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: 1677386
• Report Number(s): mp-1195551
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-In-Na-O-P
NaIn3P5H13O19
crystal structure