Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “NO4”

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.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaP3H16(NO4)3 by Materials Project

(CaP3H15(NO4)3)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dihydrogen molecules and one CaP3H15(NO4)3 framework. In the CaP3H15(NO4)3 framework, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.43 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three 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 1.02–1.07 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 1.03–1.06 Å. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are fifteen 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.27 Å) H–O bond length. 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 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 N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12PbC4S4(NO4)2 by Materials Project

PbC4H12S4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two PbC4H12S4(NO4)2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded in a body-centered cubic geometry to two N3- and six O2- atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.66–2.80 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. Both N–S bond lengths are 1.62 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. Both N–S bond lengths are 1.62 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ 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 single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the fourth S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ 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 Pb2+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH12C4S4(NO4)2 by Materials Project

SrC4H12S4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SrC4H12S4(NO4)2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a distorted body-centered cubic geometry to two N3- and six O2- atoms. There are one shorter (2.76 Å) and one longer (2.80 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two S2- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ 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 single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the fourth S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ 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 single-bond geometry to one Sr2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and 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 single-bond geometry to one Sr2+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH4(NO4)2 by Materials Project

ZnH4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZnH4(NO4)2 sheet oriented in the (1, 0, 0) direction. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.25 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH4(NO4)2 by Materials Project

MgH4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgH4(NO4)2 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. 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 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(NO4)2 by Materials Project

Pd(NO4)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four Pd(NO4)2 clusters. Pd is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (2.13 Å) Pd–O bond length. N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.24 Å) and one longer (1.33 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one Pd atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Pd and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(NO4)2 by Materials Project

Mg(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mg(NO4)2 sheet oriented in the (1, 0, 0) direction. Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VP2(NO4)2 by Materials Project

VP2(NO4)2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of one VP2(NO4)2 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.61 Å) and four longer (2.03 Å) V–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH25C13(NO4)2 by Materials Project

KC13H25(NO4)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two KC13H25(NO4)2 ribbons oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The K–N bond length is 3.01 Å. There are a spread of K–O bond distances ranging from 2.82–3.08 Å. There are thirteen inequivalent C+0.31- sites. In the first C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the second C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the third C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the fourth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the fifth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.42 Å. In the sixth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.42 Å. In the seventh C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the eighth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the ninth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the tenth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the eleventh C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the twelfth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the thirteenth C+0.31- site, C+0.31- is bonded in a trigonal planar geometry to two N3- and one H1+ atom. Both C–N bond lengths are 1.35 Å. The C–H bond length is 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one K1+, one C+0.31-, and one O2- atom. The N–O bond length is 1.29 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C+0.31- and one O2- atom. The N–O bond length is 1.28 Å. There are twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two C+0.31- atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(NO4)3 by Materials Project

Yb(NO4)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Yb(NO4)3 clusters. Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.44–2.55 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.27 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Yb and one N atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Yb and one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Yb and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a single-bond geometry to one Yb atom. In the eleventh O site, O is bonded in a single-bond geometry to one Yb atom. In the twelfth O site, O is bonded in a single-bond geometry to one Yb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAgH12C4S4(NO4)2 by Materials Project

CsAgC4H12S4(NO4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsAgC4H12S4(NO4)2 sheets oriented in the (1, 0, 0) direction. Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with four SCNO2 tetrahedra, edges with two equivalent CsO8 hexagonal bipyramids, and edges with two equivalent SCNO2 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.11–3.63 Å. Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.16 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. N3- is bonded in a trigonal planar geometry to one Ag1+ and two S2- atoms. There is one shorter (1.63 Å) and one longer (1.65 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 C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ 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 single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid and a cornercorner with one SCNO2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one SCNO2 tetrahedra, and an edgeedge with one CsO8 hexagonal bipyramid. Both S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NO4)2 by Materials Project

Zn(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Zn(NO4)2 sheet oriented in the (1, 0, 0) direction. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.33 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(NO4)2 by Materials Project

V3(NO4)2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of one V3(NO4)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.62 Å) and four longer (1.91 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.76–1.97 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one N1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(NO4)2 by Materials Project

Co(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Co(NO4)2 sheet oriented in the (1, 0, 0) direction. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.73–2.05 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3(NO4)2 by Materials Project

Pb3(NO4)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb3(NO4)2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Pb–O bond lengths are 2.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.41 Å) and two longer (2.42 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–3.19 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(NO4)2 by Materials Project

Ni(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ni(NO4)2 sheet oriented in the (1, 0, 0) direction. Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.76–2.22 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na3(NO4)2 by Materials Project

K3Na3(NO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.25 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.06 Å. There are three 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 2.35–2.44 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 2.35–2.48 Å. In the third 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 2.50–2.57 Å. N5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 1.39–1.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, two Na1+, and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two Na1+, and one N5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Na1+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four K1+, two equivalent Na1+, and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(NO4)2 by Materials Project

Hg3(NO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.94 Å. In the second Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted corner-sharing HgO5 trigonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.09–2.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.12–2.96 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one N5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗