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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3SiF7 by Materials Project

Cs3SiF7 crystallizes in the tetragonal P4/mbm 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 F1- atoms. There are a spread of Cs–F bond distances ranging from 3.07–3.25 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with four equivalent SiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. There are two shorter (3.12 Å) and four longer (3.26 Å) Cs–F bond lengths. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Si4+ atom. In the second F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LiAsO4 by Materials Project

Cs2LiAsO4 crystallizes in the orthorhombic Cmc2_1 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 3.10–3.66 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 3.11–3.24 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Li1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNaSnF6 by Materials Project

CsNaSnF6 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 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.48 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SnF6 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Na–F bond distances ranging from 2.26–2.49 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with four equivalent NaF6 octahedra and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Sn4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2P3 by Materials Project

Cs2P3 crystallizes in the orthorhombic Fmmm 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 P+0.67- atoms. There are four shorter (3.78 Å) and four longer (3.86 Å) Cs–P bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten P+0.67- atoms. There are a spread of Cs–P bond distances ranging from 3.59–3.82 Å. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 8-coordinate geometry to six Cs1+ and two P+0.67- atoms. Both P–P bond lengths are 2.17 Å. In the second P+0.67- site, P+0.67- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent P+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCOF3 by Materials Project

CsCOF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.20 Å. There are a spread of Cs–F bond distances ranging from 3.21–3.48 Å. C4+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The C–O bond length is 1.23 Å. There are a spread of C–F bond distances ranging from 1.43–1.47 Å. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ti(PO4)2 by Materials Project

Cs2Ti(PO4)2 crystallizes in the orthorhombic P2_12_12_1 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 nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.67–2.02 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 a cornercorner with one PO4 tetrahedra and corners with two equivalent TiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent TiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAlF4 by Materials Project

CsAlF4 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 F1- atoms. There are a spread of Cs–F bond distances ranging from 2.81–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.13 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Al–F bond distances ranging from 1.78–1.92 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There is two shorter (1.77 Å) and four longer (1.86 Å) Al–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Al3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4KLiGa2F12 by Materials Project

Cs4KLiGa2F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent KF6 octahedra, and faces with four equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cs–F bond distances ranging from 3.19–3.40 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one KF6 octahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cs–F bond distances ranging from 3.25–3.39 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All K–F bond lengths are 2.61 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent GaF6 octahedra. All Li–F bond lengths are 2.07 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent KF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.91 Å) and three longer (1.96 Å) Ga–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one K1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2As3 by Materials Project

Cs2As3 crystallizes in the orthorhombic Fmmm 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 As+0.67- atoms. There are four shorter (3.88 Å) and four longer (3.96 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten As+0.67- atoms. There are a spread of Cs–As bond distances ranging from 3.74–3.95 Å. There are two inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded in a 8-coordinate geometry to six Cs1+ and two As+0.67- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) As–As bond lengths. In the second As+0.67- site, As+0.67- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent As+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaTiF6 by Materials Project

Cs2NaTiF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent TiF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cs–F bond distances ranging from 3.18–3.45 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cs–F bond distances ranging from 3.20–3.30 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one TiF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.28 Å) and three longer (2.42 Å) Na–F bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Ti–F bond lengths are 2.01 Å. In the second Ti3+ site, Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Ti–F bond lengths are 2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ti3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3P6N11 by Materials Project

Cs3P6N11 crystallizes in the cubic P4_132 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 N3- atoms. There are a spread of Cs–N bond distances ranging from 3.07–3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are two shorter (3.41 Å) and six longer (3.45 Å) Cs–N bond lengths. P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.71 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Cs1+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a water-like geometry to four Cs1+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TaS4 by Materials Project

Cs3TaS4 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 seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.86 Å. In the second 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 3.53–3.78 Å. Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. All Ta–S bond lengths are 2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cs1+ and one Ta5+ atom to form distorted edge-sharing SCs5Ta octahedra. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2WS4 by Materials Project

Cs2WS4 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 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.75–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.80 Å. W6+ is bonded in a tetrahedral geometry to four S2- atoms. All W–S bond lengths are 2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Cs1+ and one W6+ atom. In the third S2- site, S2- is bonded to four Cs1+ and one W6+ atom to form distorted corner-sharing SCs4W square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2RuO4 by Materials Project

Cs2RuO4 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 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.62 Å. Ru6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ru–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGaTe2 by Materials Project

CsGaTe2 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 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.32 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.70 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.70 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded to four Cs1+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing TeCs4Ga2 octahedra. The corner-sharing octahedral tilt angles are 8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Na2SnP3 by Materials Project

Cs3Na2SnP3 crystallizes in the orthorhombic Cmce 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 P3- atoms. There are a spread of Cs–P bond distances ranging from 3.67–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–4.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with two equivalent SnP4 tetrahedra, edges with two NaP4 tetrahedra, and edges with two equivalent SnP4 tetrahedra. There are two shorter (2.93 Å) and two longer (2.99 Å) Na–P bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent P3- atoms to form distorted NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with two equivalent SnP4 tetrahedra, an edgeedge with one SnP4 tetrahedra, and edges with three NaP4 tetrahedra. There are two shorter (2.93 Å) and two longer (3.07 Å) Na–P bond lengths. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share corners with four NaP4 tetrahedra, an edgeedge with one SnP4 tetrahedra, and edges with three NaP4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.65 Å) Sn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to five Cs1+, three Na1+, and one Sn4+ atom. In the second P3- site, P3- is bonded in a 9-coordinate geometry to five Cs1+, two equivalent Na1+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SbSe4 by Materials Project

Cs3SbSe4 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 seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–4.18 Å. Sb5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.52 Å) and one longer (2.53 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb5+ atom. In the third Se2- site, Se2- is bonded to five Cs1+ and one Sb5+ atom to form edge-sharing SeCs5Sb octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Zn3F10 by Materials Project

Cs4Zn3F10 crystallizes in the orthorhombic Cmce 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 F1- atoms. There are a spread of Cs–F bond distances ranging from 3.09–3.39 Å. 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 2.97–3.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Zn–F bond distances ranging from 1.96–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form face-sharing ZnF6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗