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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SnH16C4(NO4)3 by Materials Project

SnC4H8(NO5)2NH4(H2O)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonium molecules, eight water molecules, and four SnC4H8(NO5)2 clusters. In each SnC4H8(NO5)2 cluster, Sn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 1.97–2.30 Å. There are four inequivalent C+3.75+ sites. In the first C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.08 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.63 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.75+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+3.75+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+3.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3H8C2NO7 by Materials Project

(CH3)2NH2Sn3O7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two dimethylazanium molecules and one Sn3O7 sheet oriented in the (0, 0, 1) direction. In the Sn3O7 sheet, there are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to five O2- atoms to form distorted corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.91–2.17 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.93–2.15 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.91–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.67+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3H6CNO7 by Materials Project

Sn3CNH6O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sn3CNH6O7 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Sn+2.33+ sites. In the first Sn+2.33+ site, Sn+2.33+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.27 Å. In the second Sn+2.33+ site, Sn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.88–2.19 Å. In the third Sn+2.33+ site, Sn+2.33+ is bonded to five O2- atoms to form corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.12 Å. C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sn+2.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sn+2.33+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Sn+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH12C6(NO2)2 by Materials Project

SnC6H12(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SnC6H12(NO2)2 clusters. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.48 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.28 Å) and one longer (1.31 Å) C–O bond length. In the fifth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn2+ and one C atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sn2+ and one C atom.

36 MATERIALS SCIENCE↗