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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InH12S2NO12 by Materials Project

InH6S2O11NH4H2O crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four ammonium molecules; four water molecules; and one InH6S2O11 sheet oriented in the (0, 0, 1) direction. In the InH6S2O11 sheet, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. 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 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 0.99 Å. 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 (1.65 Å) H–O bond length. 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 (1.01 Å) and one longer (1.68 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 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 1.00 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 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 four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. 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 3-coordinate geometry to three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH12S3(NO4)3 by Materials Project

In(SO4)3(NH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve ammonium molecules and two In(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each In(SO4)3 ribbon, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH4S2NO8 by Materials Project

(InH3(SO4)2)2N2H2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and one InH3(SO4)2 ribbon oriented in the (0, 1, 0) direction. In the InH3(SO4)2 ribbon, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The In–H bond length is 1.69 Å. There are a spread of In–O bond distances ranging from 2.16–2.43 Å. In the second In3+ site, In3+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and three O2- atoms. The In–H bond length is 1.68 Å. There are a spread of In–O bond distances ranging from 2.09–2.32 Å. There are six 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 In3+ atom. 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ atom. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. In the third S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.60 Å. In the fourth S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one In3+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗