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Materials Data on CsCdAuS2 by Materials Project

CsAuCdS2 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent Au1+ and eight equivalent S2- atoms. Both Cs–Au bond lengths are 3.83 Å. There are a spread of Cs–S bond distances ranging from 3.62–4.01 Å. Au1+ is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Au1+, and two equivalent S2- atoms. Both Au–Au bond lengths are 3.42 Å. Both Au–S bond lengths are 2.34 Å. Cd2+ is bonded to four equivalent S2- atoms to form edge-sharing CdS4 tetrahedra. All Cd–S bond lengths are 2.62 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Cs1+, one Au1+, and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2MoS4 by Materials Project

Cs2MoS4 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 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.74–4.16 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 3.53–3.79 Å. Mo6+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Mo6+ atom. In the third S2- site, S2- is bonded to four Cs1+ and one Mo6+ atom to form distorted corner-sharing SCs4Mo square pyramids.

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Materials Data on CsLi(PO3)2 by Materials Project

CsLi(PO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.69 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 3.00–3.63 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Li1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Li1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Li1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one P5+ atom.

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Materials Data on CsIOF4 by Materials Project

CsOIF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to three equivalent O2- and eight F1- atoms. There are two shorter (3.35 Å) and one longer (3.53 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.21–3.38 Å. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.77 Å. I5+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs4Ba(PO3)6 by Materials Project

Cs4Ba(PO3)6 crystallizes in the trigonal P31c 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 3.05–3.63 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 3.25–3.52 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.95 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. 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 corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom.

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Materials Data on Cs4KLiFe2F12 by Materials Project

Cs4KLiFe2F12 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 FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cs–F bond distances ranging from 3.19–3.46 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 FeF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one KF6 octahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cs–F bond distances ranging from 3.26–3.40 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All K–F bond lengths are 2.60 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 FeF6 octahedra. All Li–F bond lengths are 2.07 Å. Fe3+ is bonded to six F1- atoms to form FeF6 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 (1.95 Å) and three longer (2.00 Å) Fe–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 Fe3+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one Fe3+ atom.

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Materials Data on Cs3AlGe2O7 by Materials Project

Cs3AlGe2O7 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 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.63 Å. In the second 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 3.20–3.43 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom.

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Materials Data on Cs2UP2O9 by Materials Project

Cs2UP2O9 crystallizes in the orthorhombic Pmmn 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 O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.74 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.31 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 two equivalent UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. 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 corners with two equivalent UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. 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 U6+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U6+, and one P5+ atom.

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Materials Data on CsOsNO3 by Materials Project

CsOsNO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent N3- and eight O2- atoms. There are one shorter (3.40 Å) and one longer (3.52 Å) Cs–N bond lengths. There are a spread of Cs–O bond distances ranging from 3.20–3.44 Å. Os8+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Os–N bond length is 1.70 Å. There is one shorter (1.76 Å) and two longer (1.77 Å) Os–O bond length. N3- is bonded in a single-bond geometry to two equivalent Cs1+ and one Os8+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Os8+ atom.

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Materials Data on Cs4CuSi2O7 by Materials Project

Cs4CuSi2O7 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 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.84 Å) Cs–O bond lengths. Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.42 Å. Si4+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.54–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Si4+, and one O2- atom. The O–O bond length is 2.09 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cs1+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to two equivalent Cs1+, two equivalent Si4+, and two equivalent O2- atoms.

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Materials Data on Cs2AgAsS4 by Materials Project

Cs2AgAsS4 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 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–3.98 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 3.50–3.75 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, an edgeedge with one AgS4 tetrahedra, and an edgeedge with one AsS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.50–2.91 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of As–S bond distances ranging from 2.17–2.22 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one As5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Ag1+, and one As5+ atom.

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Materials Data on Cs2Sn(AuS2)2 by Materials Project

Cs2Sn(AuS2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent Au1+ and eight equivalent S2- atoms. Both Cs–Au bond lengths are 4.04 Å. There are a spread of Cs–S bond distances ranging from 3.67–4.09 Å. Au1+ is bonded in a distorted linear geometry to two equivalent Cs1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. Sn4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Sn–S bond lengths are 2.45 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Au1+, and one Sn4+ atom.

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Materials Data on Cs4IrO4 by Materials Project

Cs4IrO4 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 distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.96 Å) and two longer (3.00 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.31 Å. Ir4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.94 Å. O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ir4+ atom.

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Materials Data on Cs3TlF6 by Materials Project

Cs3TlF6 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 linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.86 Å. In the second Cs1+ site, Cs1+ is bonded to eight F1- atoms to form distorted CsF8 hexagonal bipyramids that share corners with four equivalent CsF8 hexagonal bipyramids, edges with six equivalent CsF8 hexagonal bipyramids, and edges with four equivalent TlF6 octahedra. There are four shorter (2.92 Å) and four longer (3.56 Å) Cs–F bond lengths. Tl3+ is bonded to six F1- atoms to form TlF6 octahedra that share edges with eight equivalent CsF8 hexagonal bipyramids. There are four shorter (2.17 Å) and two longer (2.30 Å) Tl–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 Tl3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five Cs1+ and one Tl3+ atom.

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Materials Data on Cs4CO4 by Materials Project

Cs4CO4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Cs4CO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–2.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.69 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (1.44 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C4+ atom.

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Materials Data on Cs2Ca2Be3F12 by Materials Project

Cs2Ca2Be3F12 crystallizes in the cubic P2_13 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 fifteen F1- atoms. There are a spread of Cs–F bond distances ranging from 3.17–3.65 Å. In the second 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 3.13–3.40 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.29 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.29 Å) Ca–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CaF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There is one shorter (1.56 Å) and three longer (1.57 Å) Be–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Ca2+, and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ca2+, and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Ca2+, and one Be2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Cs1+, one Ca2+, and one Be2+ atom.

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Materials Data on CsAsOF4 by Materials Project

CsAsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to one O2- and ten F1- atoms. The Cs–O bond length is 3.14 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.50 Å. As5+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AsO2F4 octahedra. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. There are a spread of As–F bond distances ranging from 1.80–1.82 Å. O2- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one As5+ atom.

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Materials Data on Cs2SeO4 by Materials Project

Cs2SeO4 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 3.10–3.62 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 3.11–3.58 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Se6+ atom.

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