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DOE OSTI2020

Materials Data on SbPCl8O by Materials Project

SbPOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four SbPOCl8 clusters. Sb5+ is bonded to one O2- and five Cl1- atoms to form SbCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Sb–O bond length is 2.27 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.40 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SbCl5O octahedra. The corner-sharing octahedral tilt angles are 37°. The P–O bond length is 1.50 Å. All P–Cl bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RePCl8O by Materials Project

RePOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four RePOCl8 clusters. Re5+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Re–O bond length is 2.17 Å. There are a spread of Re–Cl bond distances ranging from 2.25–2.35 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReCl5O octahedra. The corner-sharing octahedral tilt angles are 36°. The P–O bond length is 1.50 Å. All P–Cl bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Re5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Te4Br10O by Materials Project

Ta2Te4OBr10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Ta2Te4OBr10 cluster. Ta4+ is bonded to one O2- and five Br1- atoms to form distorted corner-sharing TaBr5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Ta–O bond length is 1.90 Å. There are a spread of Ta–Br bond distances ranging from 2.49–2.70 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.19 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.41 Å. O2- is bonded in a linear geometry to two equivalent Ta4+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ta4+ and one Te1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ and one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Constraints on S 8 from a full-scale and full-shape analysis of redshift-space clustering and galaxy–galaxy lensing in BOSS

ABSTRACT We present a novel simulation-based cosmological analysis of galaxy–galaxy lensing and galaxy redshift-space clustering. Compared to analysis methods based on perturbation theory, our simulation-based approach allows us to probe a much wider range of scales, $0.4 \, h^{-1} \, \mathrm{Mpc}$ to $63 \, h^{-1} \, \mathrm{Mpc}$, including highly non-linear scales, and marginalizes over astrophysical effects such as assembly bias. We apply this framework to data from the Baryon Oscillation Spectroscopic Survey LOWZ sample cross-correlated with state-of-the-art gravitational lensing catalogues from the Kilo Degree Survey and the Dark Energy Survey. We show that gravitational lensing and redshift-space clustering when analysed over a large range of scales place tight constraints on the growth-of-structure parameter $S_8 = \sigma _8 \sqrt{\Omega _{\rm m} / 0.3}$. Overall, we infer S8 = 0.792 ± 0.022 when analysing the combination of galaxy–galaxy lensing and projected galaxy clustering and S8 = 0.771 ± 0.027 for galaxy redshift-space clustering. These findings highlight the potential constraining power of full-scale studies over studies analysing only large scales and also showcase the benefits of analysing multiple large-scale structure surveys jointly. Our inferred values for S8 fall below the value inferred from the CMB, S8 = 0.834 ± 0.016. While this difference is not statistically significant by itself, our results mirror other findings in the literature whereby low-redshift large-scale structure probes infer lower values for S8 than the CMB, the so-called S8-tension.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on YB3(H5N)6 by Materials Project

Y(NH3)6(BH4)3 crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of twelve BH4 clusters and four Y(NH3)6 clusters. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In each Y(NH3)6 cluster, Y3+ is bonded in an octahedral geometry to six N3- atoms. All Y–N bond lengths are 2.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.80+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl(NO4)6 by Materials Project

La(NO3)6AlO6 is Halite, Rock Salt structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four AlO6 clusters and four La(NO3)6 clusters. In each AlO6 cluster, Al is bonded in an octahedral geometry to six O atoms. There is three shorter (1.84 Å) and three longer (1.85 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.69–2.72 Å. There are two 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 1.23–1.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
NASA NTRS2017

Study of the Aluminium Content in AGB Winds Using ALMA Indications for the Presence of Gas-Phase (Al2O3)n Clusters

Context: The condensation of inorganic dust grains in the winds of evolved stars is poorly understood. As of today, it is not yet known which molecular clusters form the first dust grains in oxygen-rich (C/O < 1) asymptotic giant branch (AGB) winds. Aluminium oxides and iron-free silicates are often put forward as promising candidates for the first dust seeds. Aims: We aim to constrain the dust formation histories in the winds of oxygen-rich AGB stars. Methods: We obtained Atacama Large Millimeter/sub-millimeter array (ALMA) observations with a spatial resolution of 120 × 150mas tracing the dust formation region of the low mass-loss rate AGB star, R Dor, and the high mass-loss rate AGB star, IK Tau. We detected emission line profiles of AlO, AlOH, and AlCl in the ALMA data and used these line profiles to derive a lower limit of atomic aluminium incorporated in molecules. This constrains the aluminium budget that can condense into grains. Results: Radiative transfer models constrain the fractional abundances of AlO, AlOH, and AlCl in IK Tau and R Dor. We show that the gas-phase aluminium chemistry is completely different in both stars with a remarkable difference in the AlO and AlOH abundance stratification. The amount of aluminium locked up in these three molecules is small, ≤1.1×10−7 w.r.t. H2, for both stars, i.e. only ≤2% of the total aluminium budget. An important result is that AlO and AlOH, which are the direct precursors of alumina (Al2O3) grains, are detected well beyond the onset of the dust condensation, which proves that the aluminium oxide condensation cycle is not fully efficient. The ALMA observations allow us to quantitatively assess the current generation of theoretical dynamical-chemical models for AGB winds. We discuss how the current proposed scenario of aluminium dust condensation for low mass-loss rate AGB stars within a few stellar radii from the star, in particular for R Dor and W Hya, poses a challenge if one wishes to explain both the dust spectral features in the spectral energy distribution (SED) in interferometric data and in the polarized light signal. In particular, the estimated grain temperature of Al2O3 is too high for the grains to retain their amorphous structure. We advocate that large gas-phase (Al2O3)n clusters (n > 34) can be the potential agents of the broad 11µm feature in the SED and in the interferometric data and we propose potential formation mechanisms for these large clusters.

stars↗
DOE OSTI2020

Materials Data on BH2S3N3F4 by Materials Project

BF4H2(NS)3 is beta-prime cadmium gold structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two BF4 clusters and two H2(NS)3 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In each H2(NS)3 cluster, there are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.60 Å. In the second N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.61 Å) N–S bond length. In the third N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N+1.67+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.67+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two N+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiXeF9 by Materials Project

XeBiF9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two XeBiF9 clusters. Xe is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.21 Å. Bi is bonded in an octahedral geometry to six F atoms. There are a spread of Bi–F bond distances ranging from 2.02–2.26 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Bi atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Bi atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Bi atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Bi atom. In the eighth F site, F is bonded in a single-bond geometry to one Bi atom. In the ninth F site, F is bonded in a single-bond geometry to one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VS2N3Cl2 by Materials Project

VN3S2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one VN3S2Cl2 cluster. V5+ is bonded in a 5-coordinate geometry to one N+0.33+ and three Cl1- atoms. The V–N bond length is 1.74 Å. There are a spread of V–Cl bond distances ranging from 2.26–2.53 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ 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. In the second N+0.33+ site, N+0.33+ is bonded in a 2-coordinate geometry to one V5+ and one S2- atom. The N–S bond length is 1.59 Å. In the third N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH8CN by Materials Project

BCNH8 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BCNH8 clusters. B3+ is bonded to one N3- and three H+0.50+ atoms to form BH3N tetrahedra that share a cornercorner with one CH3N tetrahedra. The B–N bond length is 1.60 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. C4- is bonded to one N3- and three H+0.50+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one B3+, one C4-, and two equivalent H+0.50+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgC3N3O by Materials Project

AgC3N3O is Indium structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four AgC3N3O clusters. Ag1+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. There are a spread of Ag–N bond distances ranging from 2.25–2.34 Å. The Ag–O bond length is 2.45 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C+3.33+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ag1+, one C+3.33+, and one O2- atom. The N–O bond length is 1.28 Å. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Ag1+ and one C+3.33+ atom. O2- is bonded in a bent 120 degrees geometry to one Ag1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(BiCl)4 by Materials Project

(Bi)4AlCl4 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of twelve AlCl4 clusters and six Bi clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In each Bi cluster, there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.10 Å) and two longer (3.19 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.08 Å) and one longer (3.10 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.08 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.19 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.08 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(CO3)2 by Materials Project

CoO4Co(CO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CoO4 clusters and one Co(CO2)4 sheet oriented in the (1, 0, 0) direction. In each CoO4 cluster, Co4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.74 Å) and two longer (1.75 Å) Co–O bond length. O2- is bonded in a single-bond geometry to one Co4+ atom. In the Co(CO2)4 sheet, Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.12–2.24 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.17 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CS2N by Materials Project

NS2C crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NS2C clusters. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted linear geometry to one N1+ and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one N1+ and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one C3+ atom. In the second N1+ site, N1+ is bonded in a single-bond geometry to one C3+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C3+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.02 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.11 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to one C3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VS2N3Cl2 by Materials Project

VN3S2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one VN3S2Cl2 cluster. V5+ is bonded in a 4-coordinate geometry to one N+0.33+ and three Cl1- atoms. The V–N bond length is 1.73 Å. There are a spread of V–Cl bond distances ranging from 2.25–2.52 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) N–S bond length. In the second N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.59 Å. In the third N+0.33+ site, N+0.33+ is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent V5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGa2Cl7 by Materials Project

InGa2Cl7 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four InGa2Cl7 clusters. In1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The In–Cl bond length is 3.18 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.33 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Ga3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one In1+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PS3N5F2 by Materials Project

PN5S3F2 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of nine PN5S3F2 clusters. P5+ is bonded in a distorted water-like geometry to two equivalent N+0.60+ and two F1- atoms. Both P–N bond lengths are 1.59 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. There are three inequivalent N+0.60+ sites. In the first N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.62 Å. In the second N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.63 Å. In the third N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.74 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+0.60+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

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