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DOE OSTI2020

Materials Data on Gd(NO3)3 by Materials Project

Gd(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Gd(NO3)3 sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.72 Å. There are three 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 1.25–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the third 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 1.24–1.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Gd3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Gd3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Gd3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Gd3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(NO3)5 by Materials Project

Cr(NO3)5 is alpha Selenium structured and crystallizes in the trigonal P3_221 space group. The structure is zero-dimensional and consists of three Cr(NO3)5 clusters. Cr5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.24 Å) and one longer (1.31 Å) N–O bond length. In the second 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 1.24–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. There are eight 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 an L-shaped geometry to one Cr5+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(NO3)3 by Materials Project

Yb(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Yb(NO3)3 sheet oriented in the (0, 0, 1) direction. Yb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.73 Å. There are three 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 1.25–1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.26 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.29 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Yb3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Yb3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Yb3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH4C4(NO3)2 by Materials Project

CoC4H4(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CoC4H4(NO3)2 sheets oriented in the (1, 0, 0) direction. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–1.96 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.29 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.32 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.28 Å. N3- is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(NO3)3 by Materials Project

Dy(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Dy(NO3)3 sheet oriented in the (0, 0, 1) direction. Dy3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Dy–O bond distances ranging from 2.37–2.73 Å. There are three 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 1.25–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third 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 1.24–1.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Dy3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH4CS2(NO3)2 by Materials Project

CdCH4S2(NO3)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CdCH4S2(NO3)2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four O2- atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Cd–S bond lengths. There are a spread of Cd–O bond distances ranging from 2.21–2.33 Å. C4+ is bonded in a distorted trigonal planar geometry to two N3+ and one S2- atom. Both C–N bond lengths are 1.32 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 C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3+ site, N3+ is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four 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 N3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C4+ atom. 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 1.48–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ 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 1-coordinate geometry to one Cd2+ 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 Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt(NO3)2 by Materials Project

Pt(NO3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Pt(NO3)2 sheets oriented in the (0, 0, 1) direction. Pt2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pt–O bond lengths are 2.15 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.29 Å. O2- is bonded in a bent 120 degrees geometry to one Pt2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8C4(NO3)2 by Materials Project

MgC4H8(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MgC4H8(NO3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. 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- atom. 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 C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on I(NO3)2 by Materials Project

I(NO3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three I(NO3)2 sheets oriented in the (0, 0, 1) direction. N is bonded in a trigonal planar geometry to three equivalent O atoms. All N–O bond lengths are 1.27 Å. O is bonded in a distorted single-bond geometry to one N and one I atom. The O–I bond length is 2.54 Å. I is bonded in an octahedral geometry to six equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Foliar Spraying of Solanum tuberosum L. with CaCl2 and Ca(NO3)2: Interactions with Nutrients Accumulation in Tubers

Calcium is essential for plants, yet as its mobility is limited, the understanding of the rate of Ca2+ accumulation and deposition in tissues of tubers, as well as the interactions with other critical nutrients prompted this study. To assess the interactions and differential accumulation of micro and macronutrients in the tissues of tubers, Solanum tuberosum L. varieties Agria and Rossi were cultivated and, after the beginning of tuberization, four foliar sprayings (at 8–10 day intervals) with CaCl2 (3 and 6 kg ha−1) or Ca(NO3)2 (2 and 4 kg ha−1) solutions were performed. It was found that both fertilizers increased Ca accumulation in tubers (mostly in the parenchyma tissues located in the center of the equatorial region). The functioning of the photosynthetic apparatus was not affected until the 3rd application but was somewhat affected when approaching the end of the crop cycle (after the 4th application), although the lower dose of CaCl2 seemed to improve the photochemical use of energy, particularly when compared with the greater dose of Ca(NO3)2. Still, none of these impacts modified tuber height and diameter. Following the increased accumulation of Ca, in the tubers of both varieties, the mean contents of P, K, Na, Fe, and Zn revealed different accumulation patterns. Moreover, accumulation of K, Fe, Mn, and Zn prevailed in the epidermis, displaying a contrasting pattern relative to Ca. Therefore, Ca accumulation revealed a heterogeneous trend in the different regions analyzed, and Ca enrichment of tubers altered the accumulation of other nutrients.

Coelho, Ana Rita F. (ORCID:0000000339447240)↗
DOE OSTI2020

Materials Data on KAg(NO3)2 by Materials Project

KAg(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.34 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.75 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 1.25–1.29 Å. In the second 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 1.26–1.29 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 N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ag1+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag1+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ag1+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ag1+, and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb(NO3)2 by Materials Project

Pb(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pb2+ is bonded to twelve equivalent O2- atoms to form corner-sharing PbO12 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.94 Å) Pb–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(NO3)2 by Materials Project

Cd(NO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.35–2.43 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the fourth 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(NO3)4 by Materials Project

Sn(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trinitrooxystannyl nitrate molecules. Sn4+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.24 Å. There are four 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 1.21–1.33 Å. In the second 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 1.21–1.33 Å. In the third 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 1.21–1.33 Å. In the fourth 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 1.20–1.33 Å. There are twelve 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 an L-shaped geometry to one Sn4+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn4+ 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 in an L-shaped geometry to one Sn4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Sn4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn4+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn4+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Sn4+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NO3)2 by Materials Project

Ca(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted water-like geometry to one Ca2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(NO3)2 by Materials Project

Sr(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form corner-sharing SrO12 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.90 Å) Sr–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NO3)2 by Materials Project

Ba(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form corner-sharing BaO12 cuboctahedra. There are six shorter (2.93 Å) and six longer (3.00 Å) Ba–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAu(NO3)4 by Materials Project

KAu(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.06 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. All Au–O bond lengths are 2.05 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 is two shorter (1.23 Å) and one longer (1.36 Å) N–O bond length. In the second 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 1.23–1.37 Å. There are six 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 single-bond geometry to one K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Au3+, and one N5+ atom.

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