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DOE OSTI2020

Materials Data on H7NO6 by Materials Project

NH3O4NH9O7H2O crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two nitric acid, monohydrate molecules; two water molecules; and two NH9O7 clusters. In each NH9O7 cluster, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth 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 fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.37 Å) H–O bond length. In the eighth 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 ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are seven 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 1-coordinate geometry to one N5+ and one H1+ 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 trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on H3NO4 by Materials Project

NH3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid, monohydrate molecules. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. There are three 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 0.97 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 linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. 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 water-like geometry to one N5+ and one H1+ 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 distorted trigonal planar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuH18C4N10(ClO)2 by Materials Project

(CuH14(C2N5)2)2(H2O)2(H2OCl)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules; two hydrochloric acid, monohydrate molecules; two water molecules; and two CuH14(C2N5)2 clusters. In each CuH14(C2N5)2 cluster, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is one shorter (1.95 Å) and three longer (1.96 Å) Cu–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.38 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.37 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the ninth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the tenth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are fourteen 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 N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a 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- atom. 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiH6(SO6)2 by Materials Project

Ni(HO)4(HSO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide monohydrate molecules and one Ni(HO)4 cluster. In the Ni(HO)4 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.73 Å) and two longer (2.16 Å) Ni–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ni and one H atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ni and one H atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li(NO)6 by Materials Project

LiO2(N2)2(NO2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two lithium hydroxide monohydrate molecules, four nitrogen molecules, and four nitrous acid molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaV2(SO)4 by Materials Project

NaO2(VS2O)2 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one sodium hydroxide monohydrate molecule and one VS2O sheet oriented in the (0, 0, 1) direction. In the VS2O sheet, there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S atoms to form edge-sharing VS6 octahedra. There are two shorter (2.35 Å) and four longer (2.43 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six S atoms to form edge-sharing VS6 octahedra. There are two shorter (2.41 Å) and four longer (2.50 Å) V–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to three V+3.50+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S site, S is bonded in a 1-coordinate geometry to three V+3.50+ atoms. O2- is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on H27C9S2N3O5 by Materials Project

C8NH20CN2H4SH3SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid, monohydrate molecules; four tetraethylammonium molecules; and four thiourea molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3SiCSO24 by Materials Project

Ca3SiO16CO3SO5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two carbonic acid molecules; two sulfuric acid, monohydrate molecules; and one Ca3SiO16 ribbon oriented in the (0, 1, 0) direction. In the Ca3SiO16 ribbon, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.66 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.67 Å. Si is bonded in a tetrahedral geometry to four O atoms. All Si–O bond lengths are 1.65 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the sixth O site, O is bonded in a distorted tetrahedral geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SO5 by Materials Project

SO5 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four sulfuric acid, monohydrate molecules. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S and one O atom. The O–O bond length is 2.02 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Theoretical study of CO2 capture mechanisms of SrO and Sr(OH)2.nH2O (n=0,1,8)

In this presentation, the adsorption reactions of CO2 on SrO surfaces and its hydrated counterparts are examined. The predicted energies of CO2 adsorption on follows the order of increasing H2O content. The carbonation on the monohydrate surface is barrierless, whereas the CO2 reaction on the Sr(OH)2 and the octahydrate surfaces follows pathways with finite activation barriers. The thermodynamics of bulk reaction is also addressed.

computational science and engineering↗

DOE OSTI2026

Preparing large area of thermochromic nanocomposite films for smart window application

The challenges posed by high building energy bill necessitate proactive implementation of energy-efficient strategies to minimize the uses of both electricity and heating gas and promote the use of free solar energy sources. "Smart" window films/glass, leveraging thermochromic vanadium dioxide (VO 2 ), offer an adaptive approach to harness solar energy, significantly reducing the thermal load of buildings. This is achieved by reflecting the infrared portion of the solar spectrum through a phase transition in the monoclinic M-phase (M) of VO 2 induced by heating. In this study, a scalable continuous flow synthesis process invented by Argonne was employed to explore a wide parameter space, targeting the controlled synthesis of monoclinic VO 2 (M) nanoparticles with well-controlled sizes and morphologies. Additionally, a doping strategy and surface modifications were utilized for high-throughput tuning of the metal-to-insulator transition temperature. Strategies to enhance the solar modulation properties of VO 2 nanoparticles in polymer films were investigated through (i) morphological transformation from spherical to nanorod structures, (ii) surface modification with low refractive index ligands, and (iii) incorporation of additional thermochromic materials for improved solar energy modulation and aesthetically appealing colors in smart films. Furthermore, the study outlines scaling-up synthesis methods for VO 2 nanoparticles in a continuous flow reactor using hydrazine monohydrate. This comprehensive investigation provides valuable insights into the upscaling synthesis and design of advanced VO 2 /polymer composite smart window films with enhanced functionality, solar energy modulation and visible light transmittance, driving the technology a step close for industrial application.

14 SOLAR ENERGY↗