Materials Data on CsCrH24(SeO10)2 by Materials Project

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

DOI:https://doi.org/10.17188/1715422· OSTI ID:1715422

CsCrH24(SeO10)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Cs1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. All Cs–O bond lengths are 3.26 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are five shorter (2.01 Å) and one longer (2.02 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six O2- atoms. All Cr–O bond lengths are 2.01 Å. There are nine 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 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 1.00 Å. In the third 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 (1.66 Å) H–O bond length. In the fourth 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 (1.66 Å) H–O bond length. In the fifth 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 (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.68 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.68 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one Se6+ atom. The O–H bond length is 1.66 Å. The O–Se bond length is 1.68 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. The O–H bond length is 1.58 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. There are a spread of O–H bond distances ranging from 0.99–1.58 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. The O–Cs bond length is 3.26 Å. There are one shorter (0.99 Å) and one longer (1.00 Å) O–H bond lengths. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. The O–Cs bond length is 3.26 Å. There are a spread of O–H bond distances ranging from 0.99–1.58 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. The O–Cs bond length is 3.26 Å. There are a spread of O–H bond distances ranging from 0.99–1.58 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. The O–Cs bond length is 3.26 Å. There are a spread of O–H bond distances ranging from 0.99–1.58 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. There are a spread of O–H bond distances ranging from 0.99–1.58 Å. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. The O–Cs bond length is 3.26 Å. There are a spread of O–H bond distances ranging from 0.99–1.58 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. The O–Cs bond length is 3.26 Å. There are one shorter (0.99 Å) and one longer (1.00 Å) O–H bond lengths. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. The O–H bond length is 1.02 Å. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) O–H bond length. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) O–H bond length. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) O–H bond length. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) O–H bond length. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) O–H bond length. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. The O–H bond length is 1.01 Å. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) O–H bond length. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. The O–H bond length is 1.01 Å. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) O–H bond length. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one Se6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one Se6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one Se6+ atom. The O–H bond length is 1.66 Å. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one Se6+ atom. The O–H bond length is 1.66 Å. The O–Se bond length is 1.68 Å.

• 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: 1715422
• Report Number(s): mp-1202355
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Cs-H-O-Se
CsCrH24(SeO10)2
crystal structure