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DOE OSTI2020

Materials Data on Cs2Na3TlO4 by Materials Project

Cs2Na3TlO4 crystallizes in the monoclinic P2_1/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 one O2- atom. The Cs–O bond length is 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.46 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with six NaO4 tetrahedra and edges with three NaO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.20–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Na1+, and one Tl3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to one Cs1+, three Na1+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cs1+, two Na1+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+, three Na1+, and one Tl3+ atom.

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Materials Data on CsU2O6 by Materials Project

CsU2O6 crystallizes in the trigonal R-3 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 3.28–3.61 Å. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with six UO6 octahedra and corners with six equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 66–71°. There are three shorter (3.11 Å) and three longer (3.16 Å) Cs–O bond lengths. There are four inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded to six equivalent O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All U–O bond lengths are 2.12 Å. In the second U+5.50+ site, U+5.50+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent CsO6 octahedra, corners with three UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of U–O bond distances ranging from 1.94–2.47 Å. In the third U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CsO6 octahedra, corners with four UO6 octahedra, and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–71°. There are a spread of U–O bond distances ranging from 2.00–2.30 Å. In the fourth U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of U–O bond distances ranging from 1.99–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two U+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two U+5.50+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+ and two equivalent U+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two U+5.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two U+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent U+5.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three U+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two U+5.50+ atoms.

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Materials Data on Cs4CO4 by Materials Project

Cs4CO4 is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Cs4CO4 clusters. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.75–2.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.80 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.44 Å) and one longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom.

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Materials Data on Cs3PSe4 by Materials Project

Cs3PSe4 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 Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.86 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 3.63–3.86 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the third Se2- site, Se2- is bonded to five Cs1+ and one P5+ atom to form edge-sharing SeCs5P octahedra.

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Materials Data on CsMgH3 by Materials Project

CsMgH3 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 12-coordinate geometry to twelve H1- atoms. There are a spread of Cs–H bond distances ranging from 3.11–3.48 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.16–3.33 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–H bond distances ranging from 1.97–2.03 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted face-sharing MgH6 octahedra. There are a spread of Mg–H bond distances ranging from 1.87–2.11 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Mg2+ atoms. In the second H1- site, H1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the fifth H1- site, H1- is bonded in a linear geometry to four Cs1+ and two equivalent Mg2+ atoms.

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Materials Data on Cs2PSe5 by Materials Project

Cs2PSe5 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 to eight Se+1.40- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with two equivalent CsSe8 hexagonal bipyramids, corners with two equivalent PSe4 tetrahedra, edges with two equivalent CsSe8 hexagonal bipyramids, edges with two equivalent PSe4 tetrahedra, and a faceface with one CsSe8 hexagonal bipyramid. There are a spread of Cs–Se bond distances ranging from 3.76–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.18 Å. P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with two equivalent CsSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.18–2.35 Å. There are five inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the second Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one P5+, and one Se+1.40- atom. The Se–Se bond length is 2.35 Å. In the third Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and two Se+1.40- atoms. The Se–Se bond length is 2.48 Å. In the fifth Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.

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Materials Data on Cs3Sb2Cl9 by Materials Project

Cs3Sb2Cl9 crystallizes in the trigonal P321 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 distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.71–4.11 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.67–4.14 Å. 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 9°. There are three shorter (2.53 Å) and three longer (2.85 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom.

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Materials Data on Cs2HgI4 by Materials Project

Cs2HgI4 crystallizes in the monoclinic P2_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 I1- atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.44 Å. In the second 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 3.86–4.60 Å. Hg2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.83–2.90 Å. There are four 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 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom.

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Materials Data on Cs2CdI4 by Materials Project

Cs2CdI4 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 nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.60 Å. Cd2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Cd–I bond distances ranging from 2.81–2.83 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 Cd2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to four Cs1+ and one Cd2+ atom.

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Materials Data on Cs3Mg2Cl7 by Materials Project

Cs3Mg2Cl7 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 3.48–3.64 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 MgCl6 octahedra. All Cs–Cl bond lengths are 3.64 Å. Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with five equivalent MgCl6 octahedra and faces with four equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–Cl bond distances ranging from 2.50–2.61 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 Mg2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing ClCs5Mg octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.

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Materials Data on Cs2SnAs2Se9 by Materials Project

Cs2SnAs2Se9 crystallizes in the monoclinic P2_1 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 Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.24 Å. Sn2+ is bonded in an octahedral geometry to six Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.72–2.83 Å. There are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.33- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.53 Å. In the second As4+ site, As4+ is bonded in a trigonal non-coplanar geometry to three Se+1.33- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.47 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two Cs1+, one Sn2+, and one Se+1.33- atom. The Se–Se bond length is 2.38 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to three Cs1+, one Sn2+, and one As4+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one Sn2+, and one Se+1.33- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Sn2+, and one As4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one As4+, and one Se+1.33- atom. The Se–Se bond length is 2.35 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Cs1+, one As4+, and one Se+1.33- atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one Sn2+, and one Se+1.33- atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Sn2+, and one As4+ atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Cs1+, one As4+, and one Se+1.33- atom.

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Materials Data on Cs3W2Cl9 by Materials Project

Cs3W2Cl9 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 WCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.68–3.96 Å. 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 WCl6 octahedra. There are six shorter (3.65 Å) and six longer (3.78 Å) Cs–Cl bond lengths. W3+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one WCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.50 Å) W–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent W3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one W3+ atom.

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Materials Data on CsKICl by Materials Project

CsKICl is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form CsI2Cl4 octahedra that share corners with six equivalent CsI2Cl4 octahedra, edges with four equivalent CsI2Cl4 octahedra, and edges with eight equivalent KI4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.75 Å. All Cs–Cl bond lengths are 3.53 Å. K1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form KI4Cl2 octahedra that share corners with six equivalent KI4Cl2 octahedra, edges with four equivalent KI4Cl2 octahedra, and edges with eight equivalent CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.53 Å. Both K–Cl bond lengths are 3.75 Å. I1- is bonded to two equivalent Cs1+ and four equivalent K1+ atoms to form ICs2K4 octahedra that share corners with six equivalent ICs2K4 octahedra, edges with four equivalent ICs2K4 octahedra, and edges with eight equivalent ClCs4K2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Cs1+ and two equivalent K1+ atoms to form ClCs4K2 octahedra that share corners with six equivalent ClCs4K2 octahedra, edges with four equivalent ClCs4K2 octahedra, and edges with eight equivalent ICs2K4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Cs2MgCl4 by Materials Project

Cs2MgCl4 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 Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–4.03 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 3.54–4.04 Å. Mg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.34 Å) and one longer (2.35 Å) Mg–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom.

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Materials Data on Cs3MnI5 by Materials Project

Cs3MnI5 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 I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are two shorter (4.20 Å) and eight longer (4.32 Å) Cs–I bond lengths. Mn2+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All Mn–I bond lengths are 2.69 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Mn2+ atom. In the second I1- site, I1- is bonded to six Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.

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Materials Data on Cs4P2Se9 by Materials Project

Cs4P2Se9 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 Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.15 Å. P4+ is bonded in a tetrahedral geometry to four Se+1.33- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.37 Å. There are five inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to five Cs1+ and one P4+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Se+1.33- atoms. Both Se–Se bond lengths are 2.38 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Cs1+, one P4+, and one Se+1.33- atom.

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Materials Data on Cs3CoI5 by Materials Project

Cs3CoI5 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 I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.12 Å. In the second 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 3.89–4.40 Å. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Co–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the third I1- site, I1- is bonded to six Cs1+ atoms to form distorted face-sharing ICs6 octahedra. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom.

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DOE OSTI2020

Materials Data on Cs3Ti2Cl9 by Materials Project

Cs3Ti2Cl9 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 TiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent TiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–Cl bond distances ranging from 3.68–3.93 Å. 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 TiCl6 octahedra. There are six shorter (3.67 Å) and six longer (3.77 Å) Cs–Cl bond lengths. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one TiCl6 octahedra. There are three shorter (2.37 Å) and three longer (2.52 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti3+ atom.

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