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At least 595 records · Page 33
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DOE OSTI2020

Materials Data on Cs3H(SF6)2 by Materials Project

Cs3H(SF6)2 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and fourteen F1- atoms. There are one shorter (3.24 Å) and one longer (3.42 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.19–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.61 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. S4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of S–F bond distances ranging from 1.63–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEr(TaBr3)6 by Materials Project

CsErTa6Br18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.09 Å) and six longer (4.17 Å) Cs–Br bond lengths. Er is bonded in an octahedral geometry to six equivalent Br atoms. All Er–Br bond lengths are 2.83 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–3.02 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to one Cs, one Er, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY(SeO3)2 by Materials Project

CsY(SeO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and edges with six equivalent YO6 octahedra. There are six shorter (3.30 Å) and six longer (3.52 Å) Cs–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share edges with six equivalent CsO12 cuboctahedra. All Y–O bond lengths are 2.28 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.73 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Y3+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYb3Se4 by Materials Project

CsYb3Se4 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Cs–Se bond lengths are 3.63 Å. There are two inequivalent Yb+2.33+ sites. In the first Yb+2.33+ site, Yb+2.33+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.92 Å) and three longer (3.00 Å) Yb–Se bond lengths. In the second Yb+2.33+ site, Yb+2.33+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cs1+ and three equivalent Yb+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. In the second Se2- site, Se2- is bonded to six Yb+2.33+ atoms to form a mixture of corner and edge-sharing SeYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dehydration of Methyl Lactate on Alkali Cation-Exchanged Faujasite: Effects of Metal Cation Identity and Water Pressure

Turnover rates for the catalytic dehydration of methyl lactate (ML) over ion-exchanged faujasite (FAU) catalysts depend on the identity of alkali metal cations (Na + , K + , Cs + ) and local solvation effects. Analysis of rate measurements and in situ infrared spectroscopy gives evidence that the reaction involves kinetically relevant dissociation of adsorbed methyl lactate upon alkali metal cations. This process involves concerted methyl transfer to the surface and dissociation of the alkali metal from the framework, which occurs at cationic active sites that remain predominantly unoccupied under relevant conditions (0.5–10 kPa ML, 0.5–15 kPa H 2 O, 563–583 K). Despite the mechanistic similarities, apparent activation enthalpies (ΔH app ‡ ) decrease linearly (47 kJ mol –1 from Na + to Cs + ) with ionization energy and cationic radius, and apparent activation entropies (ΔS app ‡ ) decrease 74 J mol –1 K –1 . These trends reflect electrostatic interactions that stabilize the cations to the anionic sites on the zeolite: stronger association between these charges leads to increasingly endothermic processes to displace the alkali metal to form a cationic methoxy and an intrapore metal lactate intermediate. Water physisorption measurements suggest alkali metal ions bind superstoichiometric quantities of water within FAU pores, and in situ infrared spectra suggest the concerted adsorption of ML requires reorganization of this water. Consequently, these processes introduce entropic gains that partially offset entropy losses associated with ML adsorption. Hence, turnover rates differ only by a factor of 2 among Na-, K-, and Cs-FAU at 573 K (ΔΔG app ‡ = 5 kJ mol –1 ). These findings demonstrate the interplay of alkali metal ions with zeolite active sites and intrapore water clusters for ML dehydration, indicating that these interactions can be leveraged to deliver optimal performance under different reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Cs2Zr(AgTe2)2 by Materials Project

Cs2Zr(AgTe2)2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.98–4.10 Å. Zr4+ is bonded to four equivalent Te2- atoms to form ZrTe4 tetrahedra that share edges with four AgTe4 tetrahedra. All Zr–Te bond lengths are 2.77 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and edges with two equivalent ZrTe4 tetrahedra. All Ag–Te bond lengths are 2.87 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and edges with two equivalent ZrTe4 tetrahedra. All Ag–Te bond lengths are 2.86 Å. Te2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Zr4+, and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSc(SO4)2 by Materials Project

CsSc(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.25 Å) and six longer (3.57 Å) Cs–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Sc–O bond lengths are 2.10 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 23°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Sc3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY(MoO4)2 by Materials Project

CsY(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent YO6 octahedra. There are six shorter (3.36 Å) and six longer (3.57 Å) Cs–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Y–O bond lengths are 2.26 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent YO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Y3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSc(WO4)2 by Materials Project

CsSc(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.25 Å) and six longer (3.45 Å) Cs–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Sc3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEr(MoO4)2 by Materials Project

CsEr(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent ErO6 octahedra. There are six shorter (3.28 Å) and six longer (3.52 Å) Cs–O bond lengths. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Er–O bond lengths are 2.24 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ErO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Er3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTm(WO4)2 by Materials Project

CsTm(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent TmO6 octahedra. There are six shorter (3.32 Å) and six longer (3.54 Å) Cs–O bond lengths. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Tm–O bond lengths are 2.22 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent TmO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Tm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEr(WO4)2 by Materials Project

CsEr(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent ErO6 octahedra. There are six shorter (3.30 Å) and six longer (3.54 Å) Cs–O bond lengths. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Er–O bond lengths are 2.24 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent ErO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Er3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLu(MoO4)2 by Materials Project

CsLu(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.26 Å) and six longer (3.49 Å) Cs–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Lu–O bond lengths are 2.20 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.76 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Lu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Diversifying and perennializing plants in agroecosystems alters retention of new C and N from crop residues

Abstract Managing soils to retain new plant inputs is key to moving toward a sustainable and regenerative agriculture. Management practices, like diversifying and perennializing agroecosystems, may affect the decomposer organisms that regulate how new residue is converted to persistent soil organic matter. Here we tested whether 12 years of diversifying/perennializing plants in agroecosystems through extended rotations or grassland restoration would decrease losses of new plant residue inputs and, thus, increase retention of carbon (C) and nitrogen (N) in soil. We tracked dual‐labeled ( 13 C and 15 N), isotopically enriched wheat ( Triticum aestivum ) residue in situ for 2 years as it decomposed in three agroecosystems: maize–soybean (CS) rotation, maize–soybean–wheat plus red clover and cereal rye cover crops (CSW2), and spring fallow management with regeneration of natural grassland species (seven to 10 species; SF). We measured losses of wheat residue (C wheat and N wheat ) in leached soil solution and greenhouse gas fluxes, as well as how much was recovered in microbial biomass and bulk soil at 5‐cm increments down to 20 cm. CSW2 and SF both had unique, significant effects on residue decomposition and retention dynamics that were clear only when using nuanced metrics that able to tease apart subtle differences. For example, SF retained a greater portion of C wheat in 0–5 cm surface soils (155%, p = 0.035) and narrowed the C wheat to N wheat ratio ( p < 0.030) compared to CS. CSW2 increased an index of carbon‐retention efficiency, C wheat retained in the mesocosm divided by total measured, from 0.18 to 0.27 (49%, p = 0.001), compared to CS. Overall, we found that diversifying and extending the duration of living plants in agroecosystems can lead to greater retention of new residue inputs in subtle ways that require further investigation to fully understand.

McDaniel, Marshall D.↗
DOE OSTI2020

Analysis of Physical and Structural Properties of Alkali Oxide–Modified Tellurite Glasses

Glasses in the system xM 2 O·(1-x)TeO 2 (0 ≤ x ≤ 0.25), where M = Li, Na, K, Rb, Cs, were made by melting in platinum crucibles. Various quenching methods were used to make each glass because some glasses require extremely rapid cooling. Physical properties such as the glass transition onset temperature (Tg) and density (ρ) were measured. In order to explore the short-range structure in these glasses, Raman spectroscopy, infrared spectroscopy, and high-energy x-ray diffraction were used. Furthermore, these experiments on tellurite glasses were performed to find correlations between the physical and structural properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2ZnH12(SO7)2 by Materials Project

Cs2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to three H1+ and nine O2- atoms. There are a spread of Cs–H bond distances ranging from 3.16–3.40 Å. There are a spread of Cs–O bond distances ranging from 3.10–3.52 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. There are six 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 distorted single-bond geometry to one Cs1+ and 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 Cs1+ and one O2- atom. The H–O bond length is 0.99 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 Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLaH4(SO4)2 by Materials Project

CsLaH4(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CsLaH4(SO4)2 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (3.08 Å) and one longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.14–3.49 Å. La3+ is bonded in a 6-coordinate geometry to three H1+ and six O2- atoms. There are a spread of La–H bond distances ranging from 2.92–3.02 Å. There are a spread of La–O bond distances ranging from 2.37–2.57 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one La3+ atom. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Cs1+ and one La3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one La3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ atom. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.44 Å) and three longer (1.52 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one La3+, and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one La3+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one La3+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRe3(Se2Br)2 by Materials Project

CsRe3(Se2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to five Se2- and five Br1- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.30 Å. There are a spread of Cs–Br bond distances ranging from 3.78–4.01 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of edge and corner-sharing ReSe4Br square pyramids. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Br bond length is 2.59 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form ReSe4Br square pyramids that share a cornercorner with one ReSe5 square pyramid and edges with four ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. The Re–Br bond length is 2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗