Materials Data on K5V9H20PtO37 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743319· OSTI ID:1743319

K5V9PtH20O37 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.10 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to three H1+ and nine O2- atoms. There are a spread of K–H bond distances ranging from 2.74–2.97 Å. There are a spread of K–O bond distances ranging from 2.84–3.08 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.37 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.92 Å. There are a spread of K–O bond distances ranging from 2.68–3.08 Å. There are nine inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.45 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.44 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.47 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.15 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.47 Å. In the sixth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.30 Å. In the seventh V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.29 Å. In the eighth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.32 Å. In the ninth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.31 Å. Pt4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pt–O bond distances ranging from 2.00–2.07 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third 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 fourth 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 fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighteenth 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 nineteenth H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded to five V5+ and one Pt4+ atom to form distorted OV5Pt octahedra that share an edgeedge with one OV5Pt octahedra and edges with two OV2HPt tetrahedra. In the tenth O2- site, O2- is bonded to five V5+ and one Pt4+ atom to form distorted OV5Pt octahedra that share an edgeedge with one OV5Pt octahedra and edges with two OV2HPt tetrahedra. In the eleventh O2- site, O2- is bonded to two V5+, one Pt4+, and one H1+ atom to form distorted OV2HPt tetrahedra that share a cornercorner with one OV2HPt tetrahedra and edges with two OV5Pt octahedra. In the twelfth O2- site, O2- is bonded to two V5+, one Pt4+, and one H1+ atom to form distorted OV2HPt tetrahedra that share a cornercorner with one OV2HPt tetrahedra and edges with two OV5Pt octahedra. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pt4+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, one Pt4+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two V5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two V5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two V5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two V5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two V5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two V5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V5+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one V5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one V5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the thirty-seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.

• 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: 1743319
• Report Number(s): mp-1194921
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-K-O-Pt-V
K5V9H20PtO37
crystal structure