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DOE OSTI2020

Materials Data on Cs6GaSb3 by Materials Project

Cs6GaSb3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.08–4.44 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.07–4.12 Å. In the fourth Cs1+ site, Cs1+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing CsSb4 tetrahedra. There are a spread of Cs–Sb bond distances ranging from 3.88–4.14 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.13–4.18 Å. In the sixth Cs1+ site, Cs1+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing CsSb4 trigonal pyramids. There are one shorter (3.93 Å) and three longer (3.95 Å) Cs–Sb bond lengths. Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.66–2.73 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the third Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Yb by Materials Project

Cs3Yb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cs and four equivalent Yb atoms to form distorted CsCs8Yb4 cuboctahedra that share corners with four equivalent YbCs12 cuboctahedra, corners with fourteen equivalent CsCs8Yb4 cuboctahedra, edges with six equivalent YbCs12 cuboctahedra, edges with twelve equivalent CsCs8Yb4 cuboctahedra, faces with four equivalent YbCs12 cuboctahedra, and faces with sixteen equivalent CsCs8Yb4 cuboctahedra. There are a spread of Cs–Cs bond distances ranging from 4.85–5.28 Å. There are two shorter (4.94 Å) and two longer (5.07 Å) Cs–Yb bond lengths. Yb is bonded to twelve equivalent Cs atoms to form distorted YbCs12 cuboctahedra that share corners with six equivalent YbCs12 cuboctahedra, corners with twelve equivalent CsCs8Yb4 cuboctahedra, edges with eighteen equivalent CsCs8Yb4 cuboctahedra, faces with eight equivalent YbCs12 cuboctahedra, and faces with twelve equivalent CsCs8Yb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY by Materials Project

CsY is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Y atoms to form CsCs6Y6 cuboctahedra that share corners with eighteen equivalent CsCs6Y6 cuboctahedra, edges with six equivalent CsCs6Y6 cuboctahedra, edges with twelve equivalent YCs6Y6 cuboctahedra, faces with eight equivalent CsCs6Y6 cuboctahedra, and faces with twelve equivalent YCs6Y6 cuboctahedra. All Cs–Cs bond lengths are 3.84 Å. All Cs–Y bond lengths are 4.36 Å. Y is bonded to six equivalent Cs and six equivalent Y atoms to form YCs6Y6 cuboctahedra that share corners with eighteen equivalent YCs6Y6 cuboctahedra, edges with six equivalent YCs6Y6 cuboctahedra, edges with twelve equivalent CsCs6Y6 cuboctahedra, faces with eight equivalent YCs6Y6 cuboctahedra, and faces with twelve equivalent CsCs6Y6 cuboctahedra. All Y–Y bond lengths are 3.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIr by Materials Project

CsIr is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded to four equivalent Cs and eight equivalent Ir atoms to form CsCs4Ir8 cuboctahedra that share corners with twelve equivalent CsCs4Ir8 cuboctahedra, edges with eight equivalent CsCs4Ir8 cuboctahedra, edges with sixteen equivalent IrCs8Ir4 cuboctahedra, faces with eight equivalent IrCs8Ir4 cuboctahedra, and faces with ten equivalent CsCs4Ir8 cuboctahedra. All Cs–Cs bond lengths are 3.18 Å. All Cs–Ir bond lengths are 3.60 Å. Ir is bonded to eight equivalent Cs and four equivalent Ir atoms to form IrCs8Ir4 cuboctahedra that share corners with twelve equivalent IrCs8Ir4 cuboctahedra, edges with eight equivalent IrCs8Ir4 cuboctahedra, edges with sixteen equivalent CsCs4Ir8 cuboctahedra, faces with eight equivalent CsCs4Ir8 cuboctahedra, and faces with ten equivalent IrCs8Ir4 cuboctahedra. All Ir–Ir bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSeBr3 by Materials Project

CsSeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent Se and seven Br atoms. Both Cs–Se bond lengths are 4.06 Å. There are a spread of Cs–Br bond distances ranging from 3.67–4.19 Å. Se is bonded in a distorted square co-planar geometry to two equivalent Cs and four Br atoms. There are two shorter (2.61 Å) and two longer (2.64 Å) Se–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to one Cs and two equivalent Se atoms. In the second Br site, Br is bonded to three equivalent Cs and one Se atom to form a mixture of distorted edge and corner-sharing BrCs3Se trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Y(PO4)2 by Materials Project

Cs3Y(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.70 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.49 Å. In the third 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 2.96–3.64 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.67 Å. In the fifth Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one YO6 octahedra, edges with three PO4 tetrahedra, and a faceface with one YO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.02–3.53 Å. In the sixth 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 2.99–3.58 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one CsO8 hexagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.21–2.38 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one YO6 octahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one YO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three YO6 octahedra and an edgeedge with one CsO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–24°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one YO6 octahedra, an edgeedge with one CsO8 hexagonal bipyramid, and an edgeedge with one YO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Cs1+, one Y3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Y3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Y3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Y3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Y3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Y3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+, one Y3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Mo4C10S2O27 by Materials Project

Cs6Mo4C10S2O27 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing CsO8 hexagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.28–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one S2- and eight O2- atoms. The Cs–S bond length is 3.74 Å. There are a spread of Cs–O bond distances ranging from 3.04–3.57 Å. In the third Cs1+ site, Cs1+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing CsO8 hexagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.10–3.38 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Cs–S bond length is 3.83 Å. There are a spread of Cs–O bond distances ranging from 3.06–3.34 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Mo–S bond length is 2.34 Å. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the second Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Mo–S bond length is 2.37 Å. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. There are six inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the third C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the sixth C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Mo5+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mo5+ atoms. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Mo5+, and one C+3.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one C+3.20+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C+3.20+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ atoms. In the fifth O2- site, O2- is bonded in an L-shaped geometry to two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo5+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to two equivalent Mo5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Mo5+, and one C+3.20+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo5+, and one C+3.20+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one C+3.20+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one C+3.20+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo5+, and one C+3.20+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo5+, and one C+3.20+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo5+, and one C+3.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4AsH5Se3O16 by Materials Project

Cs4AsH5Se3O16 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.36 Å. There are a spread of Cs–O bond distances ranging from 3.03–3.78 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.59 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.25 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.51 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.80 Å. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.79 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one As5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one As5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGd by Materials Project

CsGd is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Gd atoms to form CsCs6Gd6 cuboctahedra that share corners with eighteen equivalent CsCs6Gd6 cuboctahedra, edges with six equivalent CsCs6Gd6 cuboctahedra, edges with twelve equivalent GdCs6Gd6 cuboctahedra, faces with eight equivalent CsCs6Gd6 cuboctahedra, and faces with twelve equivalent GdCs6Gd6 cuboctahedra. All Cs–Cs bond lengths are 3.95 Å. All Cs–Gd bond lengths are 4.39 Å. Gd is bonded to six equivalent Cs and six equivalent Gd atoms to form GdCs6Gd6 cuboctahedra that share corners with eighteen equivalent GdCs6Gd6 cuboctahedra, edges with six equivalent GdCs6Gd6 cuboctahedra, edges with twelve equivalent CsCs6Gd6 cuboctahedra, faces with eight equivalent GdCs6Gd6 cuboctahedra, and faces with twelve equivalent CsCs6Gd6 cuboctahedra. All Gd–Gd bond lengths are 3.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Si by Materials Project

CsMg6Si crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six Mg and two equivalent Si atoms. There are a spread of Cs–Mg bond distances ranging from 4.07–4.10 Å. Both Cs–Si bond lengths are 4.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Si atom. There are two shorter (3.01 Å) and two longer (3.03 Å) Mg–Mg bond lengths. The Mg–Si bond length is 2.73 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, two Mg, and two equivalent Si atoms. Both Mg–Mg bond lengths are 3.32 Å. There are one shorter (2.86 Å) and one longer (2.87 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Si is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cs2Hg2H2I4Br2O by Materials Project

Cs2Hg2H2OI4Br2 crystallizes in the monoclinic Pc 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 one O2-, five I1-, and three Br1- atoms. The Cs–O bond length is 3.38 Å. There are a spread of Cs–I bond distances ranging from 4.08–4.30 Å. There are a spread of Cs–Br bond distances ranging from 3.70–4.14 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one O2-, five I1-, and two Br1- atoms. The Cs–O bond length is 3.35 Å. There are a spread of Cs–I bond distances ranging from 3.91–4.31 Å. There are one shorter (3.68 Å) and one longer (3.76 Å) Cs–Br bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to three I1- and two Br1- atoms. There are two shorter (2.70 Å) and one longer (3.83 Å) Hg–I bond lengths. There are one shorter (2.91 Å) and one longer (3.24 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to two I1- and two Br1- atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Hg–I bond lengths. There are one shorter (2.81 Å) and one longer (2.84 Å) Hg–Br bond lengths. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two Cs1+ and two H1+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to three Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg30O31 by Materials Project

CsMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cs–O bond distances ranging from 2.47–2.54 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.88–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.87–2.25 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.21 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, edges with eight MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mg–O bond distances ranging from 2.07–2.32 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mg–O bond distances ranging from 2.03–2.62 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are five shorter (2.17 Å) and one longer (2.21 Å) Mg–O bond lengths. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.10–2.30 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.27 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.17–2.19 Å. Hf is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Hf–O bond distances ranging from 1.95–2.54 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted corner and edge-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OCsMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O site, O is bonded in a 6-coordinate geometry to one Cs, four Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OHfMg5 octahedra and edges with ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Yb by Materials Project

Cs3Yb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cs and four equivalent Yb atoms to form CsCs8Yb4 cuboctahedra that share corners with twelve equivalent CsCs8Yb4 cuboctahedra, edges with eight equivalent YbCs12 cuboctahedra, edges with sixteen equivalent CsCs8Yb4 cuboctahedra, faces with four equivalent YbCs12 cuboctahedra, and faces with fourteen equivalent CsCs8Yb4 cuboctahedra. All Cs–Cs bond lengths are 5.03 Å. All Cs–Yb bond lengths are 5.03 Å. Yb is bonded to twelve equivalent Cs atoms to form YbCs12 cuboctahedra that share corners with twelve equivalent YbCs12 cuboctahedra, edges with twenty-four equivalent CsCs8Yb4 cuboctahedra, faces with six equivalent YbCs12 cuboctahedra, and faces with twelve equivalent CsCs8Yb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SbCl6 by Materials Project

Cs2SbCl6 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.77–3.83 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.50 Å. In the second Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.57 Å) and four longer (2.58 Å) Sb–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb square pyramids. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom. In the third Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb square pyramids. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsTi2SiH3O8 by Materials Project

CsTi2SiH3O8 crystallizes in the orthorhombic Cccm 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 two equivalent Cs1+, four H1+, and six O2- atoms. There are one shorter (3.18 Å) and one longer (3.23 Å) Cs–Cs bond lengths. There are two shorter (3.26 Å) and two longer (3.46 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.13–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four H1+ and four O2- atoms. There are two shorter (3.04 Å) and two longer (3.12 Å) Cs–H bond lengths. There are two shorter (3.09 Å) and two longer (3.11 Å) Cs–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–1.98 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 corners with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are five 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sb by Materials Project

Cs2Sb 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 11-coordinate geometry to five Cs1+ and six Sb2- atoms. There are a spread of Cs–Cs bond distances ranging from 3.82–4.28 Å. There are a spread of Cs–Sb bond distances ranging from 3.97–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent Cs1+ and six Sb2- atoms. There are a spread of Cs–Sb bond distances ranging from 3.94–4.29 Å. In the third Cs1+ site, Cs1+ is bonded to four Sb2- atoms to form a mixture of distorted edge and corner-sharing CsSb4 tetrahedra. There are a spread of Cs–Sb bond distances ranging from 3.71–4.05 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three equivalent Sb2- atoms. There are one shorter (3.98 Å) and two longer (4.17 Å) Cs–Sb bond lengths. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 11-coordinate geometry to ten Cs1+ and one Sb2- atom. The Sb–Sb bond length is 2.97 Å. In the second Sb2- site, Sb2- is bonded in a 10-coordinate geometry to nine Cs1+ and one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Re6S8Cl7 by Materials Project

Cs5Re6S8Cl7 crystallizes in the trigonal R3c 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 four S2- and five Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–3.84 Å. There are a spread of Cs–Cl bond distances ranging from 3.31–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are three shorter (3.63 Å) and three longer (4.01 Å) Cs–S bond lengths. There are one shorter (3.67 Å) and three longer (3.73 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six S2- and three equivalent Cl1- atoms. There are three shorter (3.66 Å) and three longer (4.00 Å) Cs–S bond lengths. All Cs–Cl bond lengths are 3.66 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mn(Cl2O)2 by Materials Project

Cs2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent O and eight Cl atoms. There are one shorter (3.26 Å) and one longer (3.76 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–3.82 Å. Mn is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 1.72 Å. All Mn–Cl bond lengths are 2.36 Å. O is bonded in a single-bond geometry to two equivalent Cs and one Mn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom.

36 MATERIALS SCIENCE↗