Materials Data on In3H11C6O19 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1690565· OSTI ID:1690565

(In6C12H19O37)2H2(H2O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule, one water molecule, and one In6C12H19O37 framework. In the In6C12H19O37 framework, there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form corner-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.14–2.40 Å. In the second In3+ site, In3+ is bonded to seven O2- atoms to form corner-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.14–2.38 Å. In the third In3+ site, In3+ is bonded to seven O2- atoms to form corner-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.16–2.44 Å. In the fourth In3+ site, In3+ is bonded to seven O2- atoms to form corner-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.15–2.44 Å. In the fifth In3+ site, In3+ is bonded to seven O2- atoms to form corner-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.15–2.40 Å. In the sixth In3+ site, In3+ is bonded to seven O2- atoms to form corner-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.14–2.42 Å. There are twelve inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the seventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the eighth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the ninth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the tenth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the eleventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the twelfth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are nineteen 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third 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 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 0.98 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 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 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 0.98 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 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the seventeenth 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 eighteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one In3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one In3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one C3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one C3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one C3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one C3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one C3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one C3+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one C3+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one C3+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C3+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three 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: 1690565
• Report Number(s): mp-1225631
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-In-O
In3H11C6O19
crystal structure