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DOE OSTI2020

Materials Data on CsLa3 by Materials Project

CsLa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent La atoms to form CsLa12 cuboctahedra that share corners with twelve equivalent CsLa12 cuboctahedra, edges with twenty-four equivalent LaCs4La8 cuboctahedra, faces with six equivalent CsLa12 cuboctahedra, and faces with twelve equivalent LaCs4La8 cuboctahedra. All Cs–La bond lengths are 3.88 Å. La is bonded to four equivalent Cs and eight equivalent La atoms to form LaCs4La8 cuboctahedra that share corners with twelve equivalent LaCs4La8 cuboctahedra, edges with eight equivalent CsLa12 cuboctahedra, edges with sixteen equivalent LaCs4La8 cuboctahedra, faces with four equivalent CsLa12 cuboctahedra, and faces with fourteen equivalent LaCs4La8 cuboctahedra. All La–La bond lengths are 3.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sb2Pd by Materials Project

Cs2PdSb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Sb2- atoms. There are two shorter (3.86 Å) and four longer (4.28 Å) Cs–Sb bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent Pd2+ and six equivalent Sb2- atoms. Both Cs–Pd bond lengths are 3.56 Å. There are two shorter (3.97 Å) and four longer (4.04 Å) Cs–Sb bond lengths. Pd2+ is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Sb2- atoms. All Pd–Sb bond lengths are 2.70 Å. Sb2- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pd2+, and one Sb2- atom. The Sb–Sb bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsW3I3Cl4 by Materials Project

CsW3I3Cl4 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 distorted hexagonal planar geometry to six I1- atoms. There are three shorter (3.84 Å) and three longer (3.92 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six I1- and three equivalent Cl1- atoms. There are three shorter (4.09 Å) and three longer (4.34 Å) Cs–I bond lengths. All Cs–Cl bond lengths are 4.00 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to one I1- and four Cl1- atoms to form edge-sharing WICl4 square pyramids. The W–I bond length is 2.82 Å. There are a spread of W–Cl bond distances ranging from 2.50–2.53 Å. In the second W2+ site, W2+ is bonded to one I1- and four Cl1- atoms to form edge-sharing WICl4 square pyramids. The W–I bond length is 2.83 Å. There are a spread of W–Cl bond distances ranging from 2.50–2.53 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three W2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3B3Se10 by Materials Project

Cs3B3Se10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven Se+1.20- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.10 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. In the second B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.11 Å. In the third B3+ site, B3+ is bonded to four Se+1.20- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) B–Se bond lengths. There are ten inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom. In the second Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom. In the third Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the fourth Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to three Cs1+ and two B3+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the sixth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two Cs1+ and one B3+ atom. In the seventh Se+1.20- site, Se+1.20- is bonded in a distorted water-like geometry to three Cs1+ and two B3+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one B3+ atom. In the ninth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one B3+ atom. In the tenth Se+1.20- site, Se+1.20- is bonded in a distorted single-bond geometry to three Cs1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3Bi2(PS4)3 by Materials Project

Cs3Bi2(PS4)3 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 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.28 Å. In the third 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 3.55–4.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.34 Å. There are three 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 2.00–2.10 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 2.02–2.09 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 2.01–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+, one Bi3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Bi3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Bi3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, two equivalent Bi3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Cs1+, one Bi3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsAc3 by Materials Project

CsAc3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Ac atoms to form CsAc12 cuboctahedra that share corners with twelve equivalent CsAc12 cuboctahedra, edges with twenty-four equivalent AcCs4Ac8 cuboctahedra, faces with six equivalent CsAc12 cuboctahedra, and faces with twelve equivalent AcCs4Ac8 cuboctahedra. All Cs–Ac bond lengths are 4.10 Å. Ac is bonded to four equivalent Cs and eight equivalent Ac atoms to form AcCs4Ac8 cuboctahedra that share corners with twelve equivalent AcCs4Ac8 cuboctahedra, edges with eight equivalent CsAc12 cuboctahedra, edges with sixteen equivalent AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with fourteen equivalent AcCs4Ac8 cuboctahedra. All Ac–Ac bond lengths are 4.10 Å.

36 MATERIALS SCIENCE↗
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Materials Data on CsKRb2 by Materials Project

CsRb2K is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. All Cs–Rb bond lengths are 4.93 Å. Rb is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent K atoms. All Rb–K bond lengths are 4.93 Å. K is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsSiSbO5 by Materials Project

CsSiSbO5 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first 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 2.89–3.21 Å. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with eight SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are four shorter (3.10 Å) and two longer (3.18 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Cs–O bond lengths are 2.88 Å. There are two 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 CsO6 octahedra, corners with two SbO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–83°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CsO6 octahedra, corners with two SbO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–83°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four SbO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four SbO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2V5H5O16 by Materials Project

Cs2V5H5O16 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 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.26 Å. There are a spread of Cs–O bond distances ranging from 3.15–3.51 Å. In the second 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 3.14–3.35 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.29 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.34 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.42 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.36 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two V5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three V5+ atoms. In the sixth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two V5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs6Ge2O7 by Materials Project

Cs6Ge2O7 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 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.23 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 3.10–3.31 Å. In the third 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 3.00–3.28 Å. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.87 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four Cs1+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsBHC3OF9 by Materials Project

CsBC3HOF9 crystallizes in the hexagonal P6_3/m 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 three equivalent O2- and nine F1- atoms. All Cs–O bond lengths are 3.20 Å. There are a spread of Cs–F bond distances ranging from 3.29–3.64 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form face-sharing CsF12 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.62 Å) Cs–F bond lengths. B3+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.47 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a water-like geometry to two equivalent Cs1+, one B3+, and one H1+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Sb2Pt by Materials Project

Cs2PtSb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted L-shaped geometry to two equivalent Sb atoms. Both Cs–Sb bond lengths are 3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to two equivalent Pt2- and two equivalent Sb atoms. Both Cs–Pt bond lengths are 3.47 Å. Both Cs–Sb bond lengths are 4.00 Å. Pt2- is bonded to two equivalent Cs1+ and four equivalent Sb atoms to form face-sharing PtCs2Sb4 octahedra. All Pt–Sb bond lengths are 2.69 Å. Sb is bonded in a 2-coordinate geometry to two Cs1+, two equivalent Pt2-, and one Sb atom. The Sb–Sb bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
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Materials Data on CsYb3 by Materials Project

CsYb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Yb atoms to form CsYb12 cuboctahedra that share corners with twelve equivalent CsYb12 cuboctahedra, edges with twenty-four equivalent YbCs4Yb8 cuboctahedra, faces with six equivalent CsYb12 cuboctahedra, and faces with twelve equivalent YbCs4Yb8 cuboctahedra. All Cs–Yb bond lengths are 4.19 Å. Yb is bonded to four equivalent Cs and eight equivalent Yb atoms to form YbCs4Yb8 cuboctahedra that share corners with twelve equivalent YbCs4Yb8 cuboctahedra, edges with eight equivalent CsYb12 cuboctahedra, edges with sixteen equivalent YbCs4Yb8 cuboctahedra, faces with four equivalent CsYb12 cuboctahedra, and faces with fourteen equivalent YbCs4Yb8 cuboctahedra. All Yb–Yb bond lengths are 4.19 Å.

36 MATERIALS SCIENCE↗
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Materials Data on CsYbO3 by Materials Project

CsYbO3 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 YbO6 octahedra. All Cs–O bond lengths are 3.25 Å. Yb is bonded to six equivalent O atoms to form YbO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.30 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Yb atoms.

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Materials Data on Cs3H12N4F3 by Materials Project

Cs3N4H12F3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four equivalent N3-, twelve equivalent H1+, and four equivalent F1- atoms. All Cs–N bond lengths are 3.46 Å. There are a spread of Cs–H bond distances ranging from 3.07–3.32 Å. All Cs–F bond lengths are 3.21 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Cs1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one N3- atom. F1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsMo3I3Cl4 by Materials Project

CsMo3I3Cl4 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 to six I1- atoms to form distorted CsI6 octahedra that share corners with six MoICl4 square pyramids. There are three shorter (3.91 Å) and three longer (4.03 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six I1- and three equivalent Cl1- atoms. There are three shorter (4.13 Å) and three longer (4.29 Å) Cs–I bond lengths. All Cs–Cl bond lengths are 4.05 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one I1- and four Cl1- atoms to form MoICl4 square pyramids that share a cornercorner with one CsI6 octahedra and edges with four MoICl4 square pyramids. The corner-sharing octahedral tilt angles are 54°. The Mo–I bond length is 2.82 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to one I1- and four Cl1- atoms to form MoICl4 square pyramids that share a cornercorner with one CsI6 octahedra and edges with four MoICl4 square pyramids. The corner-sharing octahedral tilt angles are 69°. The Mo–I bond length is 2.82 Å. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Li2I5 by Materials Project

Cs3Li2I5 crystallizes in the monoclinic C2/m 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 I1- atoms. There are a spread of Cs–I bond distances ranging from 3.81–4.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 3.90–4.10 Å. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.38 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.87 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.75–2.88 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four Cs1+ and two Li1+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Li1+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHgCl3 by Materials Project

CsHgCl3 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 to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.88–4.00 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 eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.79–4.04 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 six CsCl12 cuboctahedra, and faces with eight HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.86–4.00 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Hg–Cl bond distances ranging from 2.47–3.10 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Hg–Cl bond distances ranging from 2.38–3.04 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with six HgCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Hg–Cl bond distances ranging from 2.55–3.19 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗