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DOE OSTI2020

Materials Data on CsKO3 by Materials Project

CsKO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with six equivalent CsO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.25 Å. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent CsO6 octahedra. All K–O bond lengths are 3.18 Å. O is bonded in a distorted linear geometry to two equivalent Cs and four equivalent K atoms.

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Materials Data on CsSnO3 by Materials Project

CsSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Cs–O bond lengths are 3.02 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.14 Å. O is bonded to four equivalent Cs and two equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing OCs4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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DOE OSTI2020

Materials Data on CsMgO3 by Materials Project

CsMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Cs–O bond lengths are 3.04 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Mg atoms.

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DOE OSTI2020

Materials Data on Cs2SCl6F by Materials Project

(Cs2SCl6)2F2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Cs2SCl6 framework. In the Cs2SCl6 framework, Cs is bonded to twelve equivalent Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All Cs–Cl bond lengths are 3.66 Å. S is bonded to six equivalent Cl atoms to form SCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All S–Cl bond lengths are 2.31 Å. Cl is bonded to four equivalent Cs and one S atom to form a mixture of distorted face, edge, and corner-sharing ClCs4S square pyramids.

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Materials Data on Cs2SeClF6 by Materials Project

(Cs2SeF6)2Cl2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Cs2SeF6 framework. In the Cs2SeF6 framework, Cs is bonded to twelve equivalent F atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent SeF6 octahedra. All Cs–F bond lengths are 3.49 Å. Se is bonded to six equivalent F atoms to form SeF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Se–F bond lengths are 1.92 Å. F is bonded in a single-bond geometry to four equivalent Cs and one Se atom.

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Materials Data on Cs2PbClF6 by Materials Project

(Cs2PbF6)2Cl2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Cs2PbF6 framework. In the Cs2PbF6 framework, Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent PbF6 octahedra. All Cs–F bond lengths are 3.54 Å. Pb is bonded to six equivalent F atoms to form PbF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Pb–F bond lengths are 2.12 Å. F is bonded in a single-bond geometry to four equivalent Cs and one Pb atom.

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Materials Data on Cs2NaPbF6 by Materials Project

Cs2NaPbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent PbF6 octahedra. All Cs–F bond lengths are 3.29 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent PbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.37 Å. Pb is bonded to six equivalent F atoms to form PbF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.28 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Pb atom.

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Materials Data on Cs2NaLiF6 by Materials Project

Cs2NaLiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent LiF6 octahedra. All Cs–F bond lengths are 3.13 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.34 Å. Li is bonded to six equivalent F atoms to form LiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.08 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Li atom.

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Materials Data on Cs2TlSiH6 by Materials Project

Cs2SiH6Tl crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four thallium molecules and one Cs2SiH6 framework. In the Cs2SiH6 framework, Cs is bonded to twelve equivalent H atoms to form distorted CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with four equivalent SiH6 octahedra. All Cs–H bond lengths are 3.23 Å. Si is bonded to six equivalent H atoms to form SiH6 octahedra that share faces with eight equivalent CsH12 cuboctahedra. All Si–H bond lengths are 1.66 Å. H is bonded in a single-bond geometry to four equivalent Cs and one Si atom.

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Materials Data on Cs2NaMgF6 by Materials Project

Cs2NaMgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent MgF6 octahedra. All Cs–F bond lengths are 3.14 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.40 Å. Mg is bonded to six equivalent F atoms to form MgF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–F bond lengths are 2.03 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Mg atom.

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Materials Data on Cs2NaSrF6 by Materials Project

Cs2NaSrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent SrF6 octahedra. All Cs–F bond lengths are 3.34 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent SrF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.32 Å. Sr is bonded to six equivalent F atoms to form SrF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–F bond lengths are 2.40 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Sr atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2KPbF6 by Materials Project

Cs2KPbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PbF6 octahedra. All Cs–F bond lengths are 3.44 Å. K is bonded to six equivalent F atoms to form KF6 octahedra that share corners with six equivalent PbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.59 Å. Pb is bonded to six equivalent F atoms to form PbF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.27 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one K, and one Pb atom.

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Materials Data on Cs2AlGaH6 by Materials Project

Cs2AlH6Ga crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four gallium molecules and one Cs2AlH6 framework. In the Cs2AlH6 framework, Cs is bonded to twelve equivalent H atoms to form distorted CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with four equivalent AlH6 octahedra. All Cs–H bond lengths are 3.09 Å. Al is bonded to six equivalent H atoms to form AlH6 octahedra that share faces with eight equivalent CsH12 cuboctahedra. All Al–H bond lengths are 1.80 Å. H is bonded in a single-bond geometry to four equivalent Cs and one Al atom.

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Materials Data on Cs2Si(HO2)2 by Materials Project

Cs2Si(HO2)2 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 2-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (3.11 Å) and one longer (3.21 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.15–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.17 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.62 Å) and two longer (1.72 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Cs1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Cs1+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsTlF3 by Materials Project

CsTlF3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.31–3.45 Å. Tl is bonded to six equivalent F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Tl–F bond lengths are 2.39 Å. F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Se by Materials Project

Cs2Se crystallizes in the orthorhombic P222_1 space group. The structure is two-dimensional and consists of one Cs2Se sheet oriented in the (0, 1, 0) direction. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (3.55 Å) and two longer (3.64 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted L-shaped geometry to two equivalent Se2- atoms. Both Cs–Se bond lengths are 3.65 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted L-shaped geometry to two equivalent Se2- atoms. Both Cs–Se bond lengths are 3.67 Å. Se2- is bonded in a 5-coordinate geometry to five Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Pr5(PS4)6 by Materials Project

Cs3Pr5(PS4)6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first 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 3.67–4.03 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 3.65–4.03 Å. In the third 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 3.69–3.84 Å. There are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.14 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.14 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.09 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.09 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.12 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.06 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.06 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Pr3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Pr3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Pr3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Pr3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Pr3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Pr3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Pr3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Pr3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Pr3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Pr3+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Pr3+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Pr3+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Pr3+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Pr3+, and one P5+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Pr3+, and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Pr3+, and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one P5+ atom. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Pr3+, and one P5+ atom. In the twenty-second S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Pr3+, and one P5+ atom. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one P5+ atom.

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Materials Data on Cs3LaBr6 by Materials Project

Cs3LaBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.53–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–4.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–2.97 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–2.99 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.

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