Materials Data on NaSr6H17Pd2O17 by Materials Project

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

DOI:https://doi.org/10.17188/1746624· OSTI ID:1746624

NaSr6Pd2H17O17 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 2.39–2.64 Å. There are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of Sr–H bond distances ranging from 2.60–2.79 Å. There are a spread of Sr–O bond distances ranging from 2.52–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.76 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Sr–H bond distances ranging from 2.64–2.73 Å. There are a spread of Sr–O bond distances ranging from 2.58–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three H1+ and seven O2- atoms. There are one shorter (2.61 Å) and two longer (2.73 Å) Sr–H bond lengths. There are a spread of Sr–O bond distances ranging from 2.57–2.75 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.69 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.69 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.05 Å) and three longer (2.06 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sr2+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sr2+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.97 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pd2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pd2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pd2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pd2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Na1+, one Sr2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Na1+, two Sr2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Sr2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Sr2+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Sr2+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pd2+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pd2+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pd2+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pd2+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Sr2+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Sr2+, and one H1+ 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: 1746624
• Report Number(s): mp-1221694
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Na-O-Pd-Sr
NaSr6H17Pd2O17
crystal structure