Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “SNO3”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

50 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on H12C4S2N2O5 by Materials Project

C6N3H18S2O4C2NH6S2O6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four [bis[(trimethylaminio)sulfonyl]amine]ide molecules and four C2NH6S2O6 clusters. In each C2NH6S2O6 cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one SNO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C2+ site, C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one SNO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N3- and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one CH3O tetrahedra and a cornercorner with one SNO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. In the second S2- site, S2- is bonded to one N3- and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one CH3O tetrahedra and a cornercorner with one SNO3 tetrahedra. There is two shorter (1.45 Å) and one longer (1.62 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ 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 single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on NaH2SNO3 by Materials Project

NaNH2SO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SNO3 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Na–O bond distances ranging from 2.41–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.66 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SNO3 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.67 Å. In the third N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There is one shorter (1.46 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH2SNO3 by Materials Project

LiSO3NH2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.52 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four LiO4 tetrahedra. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH5S2(NO3)2 by Materials Project

CsH5S2(NO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two CsH5S2(NO3)2 sheets oriented in the (0, 0, 1) direction. Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with six SNO3 tetrahedra, edges with two equivalent CsO8 hexagonal bipyramids, and an edgeedge with one SNO3 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.14–3.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. The N–S bond length is 1.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four equivalent CsO8 hexagonal bipyramids and an edgeedge with one CsO8 hexagonal bipyramid. There is two shorter (1.47 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form distorted SNO3 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ 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 distorted single-bond geometry to two equivalent Cs1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLiH4S2(NO3)2 by Materials Project

CsLiH4S2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.57 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiH4S2(NO3)2 by Materials Project

KLiH4S2(NO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.37 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SNO3 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SNO4 by Materials Project

Ag3NSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Ag+1.67+ sites. In the first Ag+1.67+ site, Ag+1.67+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.23 Å. In the second Ag+1.67+ site, Ag+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.18 Å. In the third Ag+1.67+ site, Ag+1.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.36 Å) and one longer (2.78 Å) Ag–O bond lengths. In the fourth Ag+1.67+ site, Ag+1.67+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.24 Å) and one longer (2.26 Å) Ag–O bond lengths. In the fifth Ag+1.67+ site, Ag+1.67+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. Both Ag–O bond lengths are 2.24 Å. In the sixth Ag+1.67+ site, Ag+1.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–3.04 Å. In the seventh Ag+1.67+ site, Ag+1.67+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with four SNO3 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.31–2.53 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent AgO5 trigonal bipyramids. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent AgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ag+1.67+ atoms to form distorted corner-sharing OAg5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Ag+1.67+ atoms to form corner-sharing OAg5 trigonal bipyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ag+1.67+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.67+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.67+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.67+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+1.67+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.67+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na2HSNO3 by Materials Project

Na2NHSO3 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent SNO3 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one SNO3 tetrahedra, and edges with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. N5+ is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.58 Å. H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with three equivalent NaO5 trigonal bipyramids and an edgeedge with one NaO5 trigonal bipyramid. There is one shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S2- atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S2- atom to form a mixture of distorted edge and corner-sharing ONa3S trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2S2NO7 by Materials Project

K2NS2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.36 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.72–3.35 Å. N is bonded in a trigonal planar geometry to two S and one O atom. There is one shorter (1.85 Å) and one longer (1.86 Å) N–S bond length. The N–O bond length is 1.26 Å. There are two inequivalent S sites. In the first S site, S is bonded to one N and three O atoms to form corner-sharing SNO3 tetrahedra. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. In the second S site, S is bonded to one N and three O atoms to form corner-sharing SNO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.47 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the second O site, O is bonded in a single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH12S2(NO5)2 by Materials Project

MnH12S2(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MnH12S2(NO5)2 clusters. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SNO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. 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 water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSnO3 by Materials Project

SnAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one aluminum molecule and one SnO3 framework. In the SnO3 framework, Sn3+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.02 Å. O2- is bonded in a linear geometry to two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3H6S2NO10 by Materials Project

Na3NH6S2O10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Na3NH6S2O10 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.66 Å. N1- is bonded in a trigonal non-coplanar geometry to two equivalent S6+ and one O2- atom. Both N–S bond lengths are 1.77 Å. The N–O bond length is 1.40 Å. There are four 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. S6+ is bonded to one N1- and three O2- atoms to form corner-sharing SNO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one N1-, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2S2NO6 by Materials Project

Rb2NS2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.49 Å. N2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. Both N–S bond lengths are 1.69 Å. S6+ is bonded to one N2- and three O2- atoms to form corner-sharing SNO3 tetrahedra. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2S2NO6 by Materials Project

K2NS2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.31 Å. N2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. Both N–S bond lengths are 1.68 Å. S6+ is bonded to one N2- and three O2- atoms to form corner-sharing SNO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗