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DOE OSTI2020

Materials Data on Cs2Lu7CCl18 by Materials Project

Cs2Lu7CCl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with nine LuCl6 octahedra, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent LuCCl5 octahedra, and faces with three equivalent LuCCl5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.87 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded to one C and five Cl atoms to form LuCCl5 octahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with two LuCl6 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent LuCCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Lu–C bond length is 2.49 Å. There are a spread of Lu–Cl bond distances ranging from 2.59–2.73 Å. In the second Lu site, Lu is bonded to six equivalent Cl atoms to form LuCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent LuCCl5 octahedra. The corner-sharing octahedral tilt angles are 45°. All Lu–Cl bond lengths are 2.62 Å. C is bonded in an octahedral geometry to six equivalent Lu atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to two equivalent Cs and two equivalent Lu atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two equivalent Lu atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two Lu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Ta6PbCl18 by Materials Project

Cs2PbTa6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with three equivalent PbCl6 octahedra, corners with six equivalent TaCl5 square pyramids, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent TaCl5 square pyramids, and faces with three equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cs–Cl bond distances ranging from 3.59–3.78 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share corners with two equivalent CsCl12 cuboctahedra, a cornercorner with one PbCl6 octahedra, corners with four equivalent TaCl5 square pyramids, an edgeedge with one CsCl12 cuboctahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Pb is bonded to six equivalent Cl atoms to form PbCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent TaCl5 square pyramids. All Pb–Cl bond lengths are 2.97 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Ta, and one Pb atom. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2YSi4O10F by Materials Project

Cs2YSi4O10F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.15–3.46 Å. The Cs–F bond length is 3.66 Å. In the second 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 3.24–3.46 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Cs–O bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.56 Å. Y3+ is bonded to four O2- and two F1- atoms to form YO4F2 octahedra that share corners with two equivalent YO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Y–O bond distances ranging from 2.25–2.28 Å. Both Y–F bond lengths are 2.26 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Y3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Y3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Cs1+ and two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Cs1+ and two equivalent Y3+ atoms.

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Materials Data on Cs5SiP3 by Materials Project

Cs5SiP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three P+0.33- atoms. There are one shorter (3.68 Å) and two longer (3.75 Å) Cs–P bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P+0.33- atoms. There are a spread of Cs–P bond distances ranging from 3.83–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three P+0.33- atoms. There are one shorter (3.56 Å) and two longer (3.66 Å) Cs–P bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P+0.33- atoms. There are a spread of Cs–P bond distances ranging from 3.68–3.82 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P+0.33- atoms. There are a spread of Cs–P bond distances ranging from 3.56–3.72 Å. Si4- is bonded in a trigonal planar geometry to three P+0.33- atoms. All Si–P bond lengths are 2.22 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4- atom. In the second P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to seven Cs1+ and one Si4- atom. In the third P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to seven Cs1+ and one Si4- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs5SiAs3 by Materials Project

Cs5SiAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.73–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.67–4.00 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are one shorter (3.81 Å) and two longer (3.83 Å) Cs–As bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.97–4.03 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.66–3.78 Å. Si4+ is bonded in a trigonal planar geometry to three As3- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Si–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to nine Cs1+ and one Si4+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Si4+ atom.

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Materials Data on Cs5GeAs3 by Materials Project

Cs5GeAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.74–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.04 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.96–4.25 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.81–4.11 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.69–3.78 Å. Ge4+ is bonded in a trigonal planar geometry to three As3- atoms. There are two shorter (2.40 Å) and one longer (2.42 Å) Ge–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to nine Cs1+ and one Ge4+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ge4+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to nine Cs1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs5Sb8 by Materials Project

Cs5Sb8 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.77–4.30 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.93–4.39 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.80–4.24 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.32 Å. There are eight inequivalent Sb+0.62- sites. In the first Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. There are one shorter (2.81 Å) and one longer (2.94 Å) Sb–Sb bond lengths. In the second Sb+0.62- site, Sb+0.62- is bonded in a 8-coordinate geometry to six Cs1+ and two Sb+0.62- atoms. The Sb–Sb bond length is 2.89 Å. In the third Sb+0.62- site, Sb+0.62- is bonded in a 8-coordinate geometry to six Cs1+ and two Sb+0.62- atoms. There are one shorter (2.86 Å) and one longer (2.89 Å) Sb–Sb bond lengths. In the fourth Sb+0.62- site, Sb+0.62- is bonded in a 6-coordinate geometry to three Cs1+ and three Sb+0.62- atoms. There are two shorter (2.84 Å) and one longer (2.99 Å) Sb–Sb bond lengths. In the fifth Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. In the sixth Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to four Cs1+ and three Sb+0.62- atoms. In the seventh Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. The Sb–Sb bond length is 2.86 Å. In the eighth Sb+0.62- site, Sb+0.62- is bonded in a 6-coordinate geometry to three Cs1+ and three Sb+0.62- atoms. The Sb–Sb bond length is 2.95 Å.

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Materials Data on CsSbOF4 by Materials Project

CsSbOF4 crystallizes in the orthorhombic Cmce 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 one O2- and eight F1- atoms. The Cs–O bond length is 3.35 Å. There are a spread of Cs–F bond distances ranging from 3.17–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.18–3.27 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Cs–O bond lengths are 3.21 Å. There are a spread of Cs–F bond distances ranging from 3.14–3.36 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form corner-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There is one shorter (1.95 Å) and one longer (1.96 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.94–1.96 Å. In the second Sb5+ site, Sb5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Sb–O bond lengths are 1.96 Å. There are a spread of Sb–F bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Sb5+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2UTa6(Cl5O)3 by Materials Project

Cs2UTa6(OCl5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–4.02 Å. U is bonded in a trigonal planar geometry to three equivalent O and six equivalent Cl atoms. All U–O bond lengths are 2.33 Å. All U–Cl bond lengths are 3.18 Å. Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 2.03 Å. There are a spread of Ta–Cl bond distances ranging from 2.48–2.61 Å. O is bonded in a distorted T-shaped geometry to one U and two equivalent Ta atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs, one U, and one Ta atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs5Te3H4NCl18 by Materials Project

Cs5(TeCl6)3NH4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional and consists of one ammonium molecule and one Cs5(TeCl6)3 framework. In the Cs5(TeCl6)3 framework, there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with three equivalent CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 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 CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with three equivalent CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. There are nine shorter (3.76 Å) and three longer (3.77 Å) Cs–Cl bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. There are nine shorter (3.76 Å) and three longer (3.77 Å) Cs–Cl bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with five CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with eight CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. In the third Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with seven CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Te4+ atom.

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Materials Data on CsCoH18N6(ClO2)4 by Materials Project

Cs(O2Cl)4Co(NH3)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three azane;cobalt molecules and three Cs(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Cs(O2Cl)4 sheet, Cs1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 3.09 Å. Both Cs–Cl bond lengths are 3.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ atom. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsTlF3 by Materials Project

CsTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve 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 3.34–3.45 Å. Tl is bonded to six F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Tl–F bond lengths are 2.40 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.

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Materials Data on CsNaF3 by Materials Project

CsNaF3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve 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 NaF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.08–3.39 Å. Na is bonded to six F atoms to form NaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Na–F bond distances ranging from 2.28–2.31 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Na atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Na atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Na atoms.

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Materials Data on CsSeBr3 by Materials Project

CsSeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.87–3.99 Å. Se is bonded to six Br atoms to form SeBr6 octahedra that share corners with six equivalent SeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.78 Å) and two longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Se atoms to form a mixture of edge, face, and corner-sharing BrCs4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

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Materials Data on CsNaF3 by Materials Project

CsNaF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.35 Å. Na is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Na–F bond distances ranging from 2.23–2.43 Å. There are three inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to three equivalent Cs and two equivalent Na atoms. In the second F site, F is bonded in a 5-coordinate geometry to two equivalent Cs and three equivalent Na atoms. In the third F site, F is bonded in a 5-coordinate geometry to four equivalent Cs and one Na atom.

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DOE OSTI2020

Materials Data on Cs3BO3 by Materials Project

Cs3BO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted corner-sharing CsO6 pentagonal pyramids. There are a spread of Cs–O bond distances ranging from 3.14–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.33 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.86 Å) and two longer (2.94 Å) Cs–O bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.48 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.40 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.40 Å) and two longer (1.41 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KNa by Materials Project

Cs2KNa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2KNa ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one K and one Na atom. The Cs–K bond length is 4.66 Å. The Cs–Na bond length is 4.20 Å. K is bonded in a linear geometry to two equivalent Cs atoms. Na is bonded in a linear geometry to two equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2VCl5O4 by Materials Project

Cs2VO4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.34–3.67 Å. V is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.84 Å. Both V–Cl bond lengths are 2.36 Å. O is bonded in a single-bond geometry to one V atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one V atom. In the second Cl site, Cl is bonded in a see-saw-like geometry to four equivalent Cs atoms. In the third Cl site, Cl is bonded in a linear geometry to two equivalent Cs atoms.

36 MATERIALS SCIENCE↗