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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsAuS by Materials Project

CsAuS crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two equivalent Au1+ and five equivalent S2- atoms. Both Cs–Au bond lengths are 3.65 Å. There are a spread of Cs–S bond distances ranging from 3.59–3.91 Å. Au1+ is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. S2- is bonded to five equivalent Cs1+ and two equivalent Au1+ atoms to form a mixture of distorted corner and edge-sharing SCs5Au2 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ca2Cl7 by Materials Project

Cs3Ca2Cl7 crystallizes in the tetragonal I4/mmm 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 Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.86 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are eight shorter (3.85 Å) and four longer (3.86 Å) Cs–Cl bond lengths. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with five equivalent CaCl6 octahedra and faces with four equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ca–Cl bond distances ranging from 2.71–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted edge and corner-sharing ClCs5Ca octahedra. The corner-sharing octahedral tilt angles are 7°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsP(HO)2 by Materials Project

CsP(HO)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one H1- and six equivalent O2- atoms. The Cs–H bond length is 3.35 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.32 Å. P5+ is bonded in a distorted tetrahedral geometry to two H1- and two equivalent O2- atoms. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3InI6 by Materials Project

(Cs)2CsInI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsInI6 framework. In the CsInI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.62 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.95 Å. I1- is bonded in a linear geometry to one Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsP2H5O8 by Materials Project

CsH5(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.29 Å. There are a spread of Cs–O bond distances ranging from 3.26–3.60 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 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 second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.12 Å) and one longer (1.31 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMo3I7 by Materials Project

CsMo3I7 crystallizes in the monoclinic C2/c 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 I1- atoms. All Cs–I bond lengths are 3.97 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six MoI5 square pyramids and faces with six MoI5 square pyramids. There are a spread of Cs–I bond distances ranging from 4.14–4.40 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.80–2.89 Å. In the second Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.79–2.89 Å. In the third Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.80–2.89 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SbS4 by Materials Project

Cs3SbS4 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 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.78 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.84 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.37 Å) and one longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cs1+ and one Sb5+ atom to form edge-sharing SCs5Sb octahedra. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3EuF6 by Materials Project

Cs3EuF6 crystallizes in the tetragonal I4/mmm 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 F1- atoms. There are four shorter (2.94 Å) and four longer (3.64 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.82 Å. Eu3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.22 Å) and two longer (2.32 Å) Eu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one Eu3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five Cs1+ and one Eu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3BiI6 by Materials Project

(Cs)2CsBiI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsBiI6 framework. In the CsBiI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent BiI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.63 Å. Bi3+ is bonded to six equivalent I1- atoms to form BiI6 octahedra that share corners with six equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–I bond lengths are 3.09 Å. I1- is bonded in a linear geometry to one Cs1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2BeCl4 by Materials Project

Cs2BeCl4 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 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.69–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.81 Å. Be2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Be–Cl bond distances ranging from 2.03–2.06 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Be2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Be2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb2PO8 by Materials Project

CsSb2PO8 crystallizes in the monoclinic C2/m 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 seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.70 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sb–O bond distances ranging from 1.97–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sb5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Sb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCoF4 by Materials Project

CsCoF4 crystallizes in the tetragonal I-4c2 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 F1- atoms. There are four shorter (3.18 Å) and four longer (3.20 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.91–3.47 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.83 Å) and four longer (1.94 Å) Co–F bond length. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of Co–F bond distances ranging from 1.82–2.00 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Co3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Co3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Hf3Se14 by Materials Project

Cs4Hf3Se14 crystallizes in the monoclinic C2/c 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 Se+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.21 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Se+1.14- atoms to form distorted HfSe7 pentagonal bipyramids that share an edgeedge with one HfSe7 pentagonal bipyramid and a faceface with one HfSe8 hexagonal bipyramid. There are a spread of Hf–Se bond distances ranging from 2.57–2.86 Å. In the second Hf4+ site, Hf4+ is bonded to eight Se+1.14- atoms to form distorted face-sharing HfSe8 hexagonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.71–2.82 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Hf4+, and one Se+1.14- atom. The Se–Se bond length is 2.47 Å. In the second Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Hf4+ atoms. In the third Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Hf4+, and one Se+1.14- atom. The Se–Se bond length is 2.86 Å. In the fourth Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Hf4+ atoms. In the fifth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom. In the sixth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, and two Se+1.14- atoms. In the seventh Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ge2Sb3O13 by Materials Project

Cs3Ge2Sb3O13 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 3-coordinate geometry to three O2- atoms. There are two shorter (2.98 Å) and one longer (3.08 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share corners with six SbO6 octahedra and corners with six equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are four shorter (3.39 Å) and two longer (3.41 Å) Cs–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three SbO6 octahedra, corners with three equivalent CsO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.74 Å) and three longer (1.77 Å) Ge–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent CsO6 pentagonal pyramids, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (1.99 Å) and two longer (2.06 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, corners with two equivalent CsO6 pentagonal pyramids, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ge4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ge4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sb2SO5F6 by Materials Project

Cs2Sb2SO5F6 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.59 Å. There are a spread of Cs–F bond distances ranging from 2.98–3.28 Å. Sb4+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and two equivalent O2- atoms. Both O–O bond lengths are 2.99 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one S6+, and one O2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH3(SeO3)2 by Materials Project

CsH3(SeO3)2 crystallizes in the triclinic P1 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 3.11–3.37 Å. In the second 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 3.25–3.38 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.83 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.81 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one H1+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2IBr by Materials Project

Cs2IBr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2IBr ribbons oriented in the (0, 1, 0) direction. Cs1+ is bonded in a linear geometry to one I1- and one Br1- atom. The Cs–I bond length is 3.60 Å. The Cs–Br bond length is 3.35 Å. I1- is bonded in a linear geometry to two equivalent Cs1+ atoms. Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSbPO4F3 by Materials Project

CsSbPO4F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.27 Å. There are a spread of Cs–F bond distances ranging from 3.03–3.37 Å. Sb5+ is bonded to three O2- and three F1- atoms to form SbO3F3 octahedra that share corners with three equivalent PO4 tetrahedra. There are one shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. All Sb–F bond lengths are 1.94 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is one shorter (1.48 Å) and three longer (1.60 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Sb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Sb5+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗

Refine your search to explore more results.