Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cs”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3Bi2Br9 by Materials Project

Cs3Bi2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.05–4.12 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent BiBr6 octahedra. There are six shorter (4.11 Å) and six longer (4.16 Å) Cs–Br bond lengths. Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share corners with three equivalent BiBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.76 Å) and three longer (3.03 Å) Bi–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and face-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sb2Cl9 by Materials Project

Cs3Sb2Cl9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent SbCl6 octahedra. There are three shorter (3.84 Å) and nine longer (3.90 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent SbCl6 octahedra. There are six shorter (3.90 Å) and six longer (3.95 Å) Cs–Cl bond lengths. Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three equivalent SbCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.53 Å) and three longer (2.83 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing ClCs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HgI4 by Materials Project

Cs2HgI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.86–4.49 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 4.02–4.42 Å. Hg2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.83–2.88 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Cu5Se4 by Materials Project

Cs2Cu5Se4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.69 Å) and four longer (3.90 Å) Cs–Se bond lengths. There are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.78 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.38 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the third Cu+1.20+ site, Cu+1.20+ is bonded in a 1-coordinate geometry to one Cu+1.20+ and four Se2- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–Se bond distances ranging from 2.38–2.82 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Cu+1.20+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to six Cs1+ and four Cu+1.20+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cs1+ and four Cu+1.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3CoBr5 by Materials Project

Cs3CoBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are two shorter (3.82 Å) and eight longer (4.11 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–3.86 Å. Co2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Co–Br bond lengths are 2.40 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSbF4 by Materials Project

CsSbF4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first 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 3.24–3.36 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.40 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.97–2.32 Å. In the second Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.98–2.27 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2GaSb2 by Materials Project

Cs2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two Sb+2.50- atoms. There are one shorter (3.88 Å) and one longer (4.02 Å) Cs–Sb bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are a spread of Cs–Sb bond distances ranging from 3.89–4.07 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.65 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.65 Å. There are four inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six Cs1+ and two Ga3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ga3+ atom. In the third Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Fe2Cl9 by Materials Project

Cs3Fe2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent FeCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (3.75 Å) and three longer (3.88 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. There are six shorter (3.70 Å) and six longer (3.75 Å) Cs–Cl bond lengths. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one FeCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.57 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4SiSe4 by Materials Project

Cs4SiSe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Se2- atoms to form distorted CsSe6 octahedra that share corners with three equivalent SiSe4 tetrahedra, edges with three equivalent CsSe6 octahedra, and a faceface with one SiSe4 tetrahedra. There are three shorter (3.73 Å) and three longer (3.81 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.83 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent CsSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–Se bond lengths are 2.32 Å. In the second Si4+ site, Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share faces with four equivalent CsSe6 octahedra. All Si–Se bond lengths are 2.31 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to six Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Cl4O by Materials Project

Cs6OCl4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to one O2- and five Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing CsCl5O octahedra. The corner-sharing octahedra tilt angles range from 0–64°. The Cs–O bond length is 2.89 Å. There are a spread of Cs–Cl bond distances ranging from 3.47–3.87 Å. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHC2 by Materials Project

CsC2H crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to nine C1- and one H1+ atom. There are a spread of Cs–C bond distances ranging from 3.38–3.71 Å. The Cs–H bond length is 3.40 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one C1-, and one H1+ atom. The C–C bond length is 1.25 Å. The C–H bond length is 1.08 Å. In the second C1- site, C1- is bonded in a 6-coordinate geometry to five equivalent Cs1+ and one C1- atom. H1+ is bonded in a single-bond geometry to one Cs1+ and one C1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KZrOF5 by Materials Project

Cs2KZrOF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent O2- and ten F1- atoms to form CsO2F10 cuboctahedra that share corners with twelve equivalent CsO2F10 cuboctahedra, faces with six equivalent CsO2F10 cuboctahedra, faces with four equivalent KOF5 octahedra, and faces with four equivalent ZrOF5 octahedra. Both Cs–O bond lengths are 3.36 Å. There are a spread of Cs–F bond distances ranging from 3.33–3.40 Å. K1+ is bonded to one O2- and five F1- atoms to form KOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. The K–O bond length is 2.67 Å. There are four shorter (2.63 Å) and one longer (2.70 Å) K–F bond lengths. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent KOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Zr–O bond length is 1.89 Å. There are four shorter (2.10 Å) and one longer (2.27 Å) Zr–F bond lengths. O2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one K1+, and one Zr4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2RbZrOF5 by Materials Project

Cs2RbZrOF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent O2- and ten F1- atoms to form CsO2F10 cuboctahedra that share corners with twelve equivalent CsO2F10 cuboctahedra, faces with six equivalent CsO2F10 cuboctahedra, faces with four equivalent RbOF5 octahedra, and faces with four equivalent ZrOF5 octahedra. Both Cs–O bond lengths are 3.43 Å. There are a spread of Cs–F bond distances ranging from 3.39–3.48 Å. Rb1+ is bonded to one O2- and five F1- atoms to form RbOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Rb–O bond length is 2.77 Å. There are four shorter (2.73 Å) and one longer (2.79 Å) Rb–F bond lengths. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent RbOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Zr–O bond length is 1.89 Å. There are four shorter (2.10 Å) and one longer (2.25 Å) Zr–F bond lengths. O2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Rb1+, and one Zr4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Rb1+, and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2ZrTlOF5 by Materials Project

Cs2ZrTlOF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent O2- and ten F1- atoms to form CsO2F10 cuboctahedra that share corners with twelve equivalent CsO2F10 cuboctahedra, faces with six equivalent CsO2F10 cuboctahedra, faces with four equivalent ZrOF5 octahedra, and faces with four equivalent TlOF5 octahedra. Both Cs–O bond lengths are 3.44 Å. There are a spread of Cs–F bond distances ranging from 3.39–3.47 Å. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent TlOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Zr–O bond length is 1.92 Å. There are four shorter (2.10 Å) and one longer (2.19 Å) Zr–F bond lengths. Tl1+ is bonded to one O2- and five F1- atoms to form TlOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Tl–O bond length is 2.57 Å. There are four shorter (2.77 Å) and one longer (2.91 Å) Tl–F bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Zr4+, and one Tl1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Zr4+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Zr4+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4U5O17 by Materials Project

Cs4U5O17 crystallizes in the orthorhombic Pbcn 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 eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.57 Å. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with four UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Cs–O bond distances ranging from 2.94–3.15 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with four equivalent CsO6 octahedra, and edges with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of U–O bond distances ranging from 1.85–2.48 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent CsO6 octahedra, corners with three UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of U–O bond distances ranging from 1.86–2.29 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share a cornercorner with one CsO6 octahedra, corners with four UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of U–O bond distances ranging from 1.85–2.34 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three U6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2BeF4 by Materials Project

Cs2BeF4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.61 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.57–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3MnCl5 by Materials Project

Cs3MnCl5 crystallizes in the tetragonal I4/mcm 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 eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.72 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are two shorter (3.75 Å) and eight longer (3.90 Å) Cs–Cl bond lengths. Mn2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Mn–Cl bond lengths are 2.35 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Li2SiO4 by Materials Project

Cs2Li2SiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.54 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+, three Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two Li1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗