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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on H7CSeN3O4 by Materials Project

NH3CH2(NO)2H2SeO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules; four H2SeO2 clusters; and four ~{n},~{n}'-dihydroxymethanimidamide molecules. In each H2SeO2 cluster, there are two 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 0.99 Å. Se2- is bonded in a distorted L-shaped geometry to two O2- atoms. Both Se–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H24C8Se(NO2)2 by Materials Project

(N(CH3)4)2SeO4 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two SeO4 clusters. In each SeO4 cluster, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7CSeN3O4 by Materials Project

CN3H6HSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four guanidinium molecules and two HSeO4 ribbons oriented in the (0, 1, 0) direction. In each HSeO4 ribbon, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12C4Se(NO)2 by Materials Project

C4H12Se(NO)2 is Hg_xSn-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C4H12Se(NO)2 clusters. there are two inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SeN2O2 tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SeN2O2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal non-coplanar geometry to two C and one Se2- atom. The N–Se bond length is 1.87 Å. There are six 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. Se2- is bonded to two equivalent N3- and two equivalent O2- atoms to form SeN2O2 tetrahedra that share corners with four CH3N tetrahedra. Both Se–O bond lengths are 1.65 Å. O2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗