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DOE OSTI2020

Materials Data on H2SO4 by Materials Project

H2SO4 is Protactinium-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. 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 0.99 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2SO4 by Materials Project

H2SO4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. 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 0.99 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4S7N2 by Materials Project

(Sb2S3)2SN2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of eight SN2 clusters and four Sb2S3 ribbons oriented in the (0, 1, 0) direction. In each SN2 cluster, there are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. S2- is bonded in a linear geometry to two N3- atoms. In each Sb2S3 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Sb–S bond lengths. In the second Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Sb–S bond lengths. In the third Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Sb–S bond lengths. In the fourth Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.55 Å) Sb–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) S–Sb bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.48 Å. In the third S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.49 Å. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two Sb5+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Sb5+ atoms. There are one shorter (2.49 Å) and one longer (2.55 Å) S–Sb bond lengths. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.48 Å. In the eighth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. In the ninth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) S–Sb bond lengths. In the tenth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.47 Å. In the eleventh S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.46 Å. In the twelfth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Diamond under extremes

Diamond is, by virtue of the covalent bonding between atoms and the very strong carbon to carbon bonds, the hardest natural material. It has been a fascinating material since its discovery, first as a decorative gem and more recently, for its numerous industrial uses because of its extreme hardness, elastic modulus, and optical transparency. In recent years, it has become a preferred ablator for laser shock experiments, and this has led to its choice as the capsule material for fusion experiments at the National Ignition Facility. Further, this review covers both experimental and computational (including machine learning) advancements in research on diamond subjected extreme conditions of temperature and pressure. The synergy between shock and ramp loading experiments and atomic level simulations is proving to be powerful in advancing our understanding of diamond under extremes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNO by Materials Project

PON1 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PON1 clusters. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.74 Å. In the second P5+ site, P5+ is bonded in a single-bond geometry to one N3- atom. The P–N bond length is 2.47 Å. In the third P5+ site, P5+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.65 Å) and one longer (1.72 Å) P–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.36 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one P5+ and two O2- atoms. There is one shorter (1.17 Å) and one longer (1.94 Å) N–O bond length. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two N3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH6ClO7 by Materials Project

Li(H2O)3ClO4 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two ClO4 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the Li(H2O)3 ribbon, Li is bonded to six equivalent O atoms to form face-sharing LiO6 octahedra. All Li–O bond lengths are 2.15 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted water-like geometry to two equivalent Li and two equivalent H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Ru6(CO)17 by Materials Project

(Ru)2(Ru2H)2(CO)17 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty-four formaldehyde molecules, four ruthenium molecules, and two Ru2H clusters. In each Ru2H cluster, there are four inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted single-bond geometry to one H1+ atom. The Ru–H bond length is 1.87 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted single-bond geometry to one H1+ atom. The Ru–H bond length is 1.85 Å. In the third Ru2+ site, Ru2+ is bonded in a 2-coordinate geometry to two H1+ atoms. Both Ru–H bond lengths are 1.97 Å. In the fourth Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two H1+ atoms. There is one shorter (1.92 Å) and one longer (1.95 Å) Ru–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a trigonal non-coplanar geometry to three Ru2+ atoms. In the second H1+ site, H1+ is bonded in a trigonal non-coplanar geometry to three Ru2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4SO5 by Materials Project

H4SO5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one H4SO5 sheet oriented in the (0, 1, 0) direction. there are sixteen 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 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 1.01 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 O2- atom. The H–O bond length is 0.98 Å. In the sixth 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. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.50 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cl2O7 by Materials Project

O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four O7Cl2 clusters. there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both O–Cl bond lengths are 1.77 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. Cl is bonded to four O atoms to form corner-sharing ClO4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe(HO)7 by Materials Project

HgH5TeO6H2O crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one HgH5TeO6 ribbon oriented in the (0, 1, 1) direction. In the HgH5TeO6 ribbon, Hg1+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.18 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Hg1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSNO2F3 by Materials Project

CF3SO2N crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formyl fluoride molecules and twelve NS(O)F2 clusters. In four of the NS(O)F2 clusters, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N5+, one O2-, and two F1- atoms. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In eight of the NS(O)F2 clusters, N5+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N5+, one O2-, and two F1- atoms. The S–O bond length is 1.41 Å. There is one shorter (1.57 Å) and one longer (1.58 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SINOF2 by Materials Project

NS(O)F2I is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and eight NS(O)F2 clusters. In four of the NS(O)F2 clusters, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. There is one shorter (1.59 Å) and one longer (1.60 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In four of the NS(O)F2 clusters, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. There is one shorter (1.58 Å) and one longer (1.59 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3P2NO6 by Materials Project

CuPO2Cu2NO3PO crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four phosphorus oxide (po) molecules; four Cu2NO3 clusters; and two CuPO2 ribbons oriented in the (0, 1, 0) direction. In each Cu2NO3 cluster, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a single-bond geometry to one O2- atom. The Cu–O bond length is 1.97 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a single-bond geometry to one O2- atom. The Cu–O bond length is 1.97 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one N3- atom. In each CuPO2 ribbon, Cu+1.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) Cu–O bond length. P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu+1.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3(HO2)4 by Materials Project

Ti3O8H4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four H2O ribbons oriented in the (0, 1, 0) direction and four H2Ti3O7 ribbons oriented in the (0, 1, 0) direction. In each H2O ribbon, 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.48 Å. O2- is bonded in a distorted T-shaped geometry to three H1+ atoms. In each H2Ti3O7 ribbon, there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.79–1.88 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.76–1.87 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.49 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Ti4+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PS2N3(Cl2O)2 by Materials Project

PCl2N3S2(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphonous dichloride molecules and four N3S2(OCl)2 clusters. In each N3S2(OCl)2 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.55 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.56 Å. In the third N+2.33+ site, N+2.33+ 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 two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+2.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.07 Å. In the second S2- site, S2- is bonded to two N+2.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CI(NO)3 by Materials Project

CN2N2CI2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four cyanamide molecules, and two CI2(NO3)2 clusters. In each CI2(NO3)2 cluster, C4+ is bonded in a single-bond geometry to one N1+ atom. The C–N bond length is 1.25 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one C4+ and one O2- atom. The N–O bond length is 1.31 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.36 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I1- atom. The O–I bond length is 2.17 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are a spread of O–I bond distances ranging from 1.95–2.64 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I1- atom. The O–I bond length is 2.25 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three O2- atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2H4RuC5(N2O)3 by Materials Project

Na2C5N5H4O2RuON crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of four RuON clusters and two Na2C5N5H4O2 ribbons oriented in the (1, 0, 0) direction. In each RuON cluster, Ru6+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.79 Å. N3- is bonded in a linear geometry to one Ru6+ and one O2- atom. The N–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one N3- atom. In each Na2C5N5H4O2 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Na–N bond lengths. Both Na–O bond lengths are 2.57 Å. In the second Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.51 Å) and two longer (2.54 Å) Na–N bond lengths. Both Na–O bond lengths are 2.51 Å. There are three inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Na1+ and one C+2.40+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C+2.40+ atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Na1+ and one C+2.40+ atom. 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. O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9BrO4 by Materials Project

H2OH16O7Br2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two water molecules and two H16O7Br2 clusters. In each H16O7Br2 cluster, there are sixteen 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 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.23 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.04 Å. The H–Br bond length is 2.04 Å. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.38 Å) H–O bond length. In the fifteenth 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 sixteenth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. 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 trigonal non-coplanar 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 distorted trigonal non-coplanar geometry to three H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗