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DOE OSTI2020

Materials Data on Cs2ErSi4O10F by Materials Project

Cs2ErSi4O10F 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 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.25–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.47 Å. In the third 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 3.23–3.55 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. All Cs–O bond lengths are 3.23 Å. Er3+ is bonded to four O2- and two F1- atoms to form ErO4F2 octahedra that share corners with two equivalent ErO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Er–O bond distances ranging from 2.22–2.24 Å. Both Er–F bond lengths are 2.27 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 ErO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. 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 ErO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. 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 ErO4F2 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 ErO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. 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 distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Cs1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Er3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Er3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Er3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4SiO4 by Materials Project

Cs4SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.97–3.56 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent CsO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.92–3.30 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four CsO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.87–3.03 Å. In the fourth 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 2.85–3.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CsO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There is three shorter (1.68 Å) and one longer (1.69 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8Na4YHo3Cl24 by Materials Project

Cs8Na4Ho3YCl24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four 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, faces with four equivalent NaCl6 octahedra, and faces with four HoCl6 octahedra. All Cs–Cl bond lengths are 3.86 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, a faceface with one YCl6 octahedra, faces with three equivalent HoCl6 octahedra, and faces with four NaCl6 octahedra. There are three shorter (3.85 Å) and nine longer (3.86 Å) Cs–Cl bond lengths. 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, a faceface with one HoCl6 octahedra, faces with three equivalent YCl6 octahedra, and faces with four equivalent NaCl6 octahedra. There are three shorter (3.85 Å) and nine longer (3.86 Å) Cs–Cl bond lengths. In the fourth 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, faces with four NaCl6 octahedra, and faces with four HoCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six HoCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.82 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with three equivalent HoCl6 octahedra, corners with three equivalent YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.80 Å) and three longer (2.82 Å) Na–Cl bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Cl1- atoms to form HoCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Fe2O5 by Materials Project

Cs6Fe2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.06 Å) and two longer (3.44 Å) Cs–O bond lengths. 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 3.10–3.49 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 3.06–3.22 Å. In the fourth Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are a spread of Cs–O bond distances ranging from 2.91–3.15 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.96 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2VH2(OF2)2 by Materials Project

Cs2VH2(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+, four equivalent O2-, and eight F1- atoms. Both Cs–H bond lengths are 3.33 Å. There are two shorter (3.28 Å) and two longer (3.53 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.18–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.93 Å. V4+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.67 Å) and one longer (2.31 Å) V–O bond length. There is two shorter (1.95 Å) and two longer (1.98 Å) V–F bond length. H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4FeO3 by Materials Project

Cs4FeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 2.89–3.36 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are a spread of Cs–O bond distances ranging from 2.95–3.36 Å. In the third 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 3.06–3.47 Å. In the fourth 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 2.99–3.52 Å. Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Fe(MoO4)3 by Materials Project

Cs4Fe(MoO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.71 Å. In the second 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 3.04–3.38 Å. In the third 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 3.11–3.35 Å. In the fourth 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 3.14–3.38 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three equivalent Cs1+, one Mo6+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CuBrCl3 by Materials Project

Cs2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to four equivalent Br1- and five Cl1- atoms. All Cs–Br bond lengths are 3.64 Å. There are four shorter (3.48 Å) and one longer (3.78 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to one Br1- and eight Cl1- atoms. The Cs–Br bond length is 3.73 Å. There are four shorter (3.44 Å) and four longer (3.64 Å) Cs–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.52 Å. There are one shorter (2.34 Å) and four longer (2.57 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.52 Å. There are one shorter (2.34 Å) and four longer (2.57 Å) Cu–Cl bond lengths. Br1- is bonded to five Cs1+ and one Cu2+ atom to form distorted BrCs5Cu octahedra that share corners with four equivalent BrCs5Cu octahedra, corners with twelve equivalent ClCs4Cu2 octahedra, edges with four equivalent BrCs5Cu octahedra, and faces with four equivalent ClCs4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Cu2+ atoms to form distorted ClCs4Cu2 octahedra that share corners with two equivalent ClCs4Cu2 octahedra, corners with six equivalent BrCs5Cu octahedra, edges with two equivalent ClCs4Cu2 octahedra, faces with two equivalent BrCs5Cu octahedra, and faces with four equivalent ClCs4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNd3 by Materials Project

CsNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Nd atoms to form CsNd12 cuboctahedra that share corners with four equivalent CsNd12 cuboctahedra, corners with eight equivalent NdCs4Nd8 cuboctahedra, edges with eight equivalent CsNd12 cuboctahedra, edges with sixteen equivalent NdCs4Nd8 cuboctahedra, faces with four equivalent CsNd12 cuboctahedra, and faces with fourteen NdCs4Nd8 cuboctahedra. There are eight shorter (3.84 Å) and four longer (3.85 Å) Cs–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Cs and eight Nd atoms to form NdCs4Nd8 cuboctahedra that share corners with twelve equivalent NdCs4Nd8 cuboctahedra, edges with eight equivalent CsNd12 cuboctahedra, edges with sixteen NdCs4Nd8 cuboctahedra, faces with four equivalent CsNd12 cuboctahedra, and faces with fourteen NdCs4Nd8 cuboctahedra. There are four shorter (3.84 Å) and four longer (3.85 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Cs and eight equivalent Nd atoms to form NdCs4Nd8 cuboctahedra that share corners with four equivalent NdCs4Nd8 cuboctahedra, corners with eight equivalent CsNd12 cuboctahedra, edges with twenty-four NdCs4Nd8 cuboctahedra, faces with six equivalent CsNd12 cuboctahedra, and faces with twelve NdCs4Nd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYb3 by Materials Project

CsYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Yb atoms to form CsYb12 cuboctahedra that share corners with four equivalent CsYb12 cuboctahedra, corners with eight 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 YbCs4Yb8 cuboctahedra. There are eight shorter (4.17 Å) and four longer (4.21 Å) Cs–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Cs and eight Yb atoms to form distorted YbCs4Yb8 cuboctahedra that share corners with twelve equivalent YbCs4Yb8 cuboctahedra, edges with eight equivalent CsYb12 cuboctahedra, edges with sixteen YbCs4Yb8 cuboctahedra, faces with four equivalent CsYb12 cuboctahedra, and faces with fourteen YbCs4Yb8 cuboctahedra. There are four shorter (4.17 Å) and four longer (4.21 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to four equivalent Cs and eight equivalent Yb atoms to form YbCs4Yb8 cuboctahedra that share corners with four equivalent YbCs4Yb8 cuboctahedra, corners with eight equivalent CsYb12 cuboctahedra, edges with twenty-four YbCs4Yb8 cuboctahedra, faces with six equivalent CsYb12 cuboctahedra, and faces with twelve YbCs4Yb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Al(TeO4)3 by Materials Project

Cs2Al(TeO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded to six O atoms to form distorted CsO6 octahedra that share corners with three equivalent AlO6 octahedra and corners with nine equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are three shorter (3.09 Å) and three longer (3.12 Å) Cs–O bond lengths. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. All Al–O bond lengths are 1.91 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–72°. There is two shorter (1.90 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Al, and one Te atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KSiF7 by Materials Project

Cs2KSiF7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with four SiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. There are a spread of Cs–F bond distances ranging from 3.03–3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.16 Å. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.92–3.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 68°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. In the second Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Cs1+ and two equivalent K1+ atoms to form corner-sharing FCs4K2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are two shorter (2.96 Å) and two longer (3.03 Å) F–Cs bond lengths. Both F–K bond lengths are 3.00 Å. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent K1+, and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Si4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, two equivalent K1+, and one Si4+ atom. In the sixth F1- site, F1- is bonded to four Cs1+ and two equivalent K1+ atoms to form corner-sharing FCs4K2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the seventh F1- site, F1- is bonded to four Cs1+ and two equivalent K1+ atoms to form corner-sharing FCs4K2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. Both F–Cs bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Ge(PSe3)4 by Materials Project

Cs4Ge(PSe3)4 crystallizes in the orthorhombic Pca2_1 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 ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.76–4.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.26 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–4.27 Å. Ge2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.40 Å) and one longer (2.41 Å) Ge–Se bond lengths. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.35 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.35 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Ge2+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cs1+, one Ge2+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Ge2+, and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to three Cs1+, one Ge2+, and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5V5FeCl6O13 by Materials Project

Cs5V5FeO13Cl6 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Cs–O bond lengths are 3.27 Å. All Cs–Cl bond lengths are 3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to seven O2- and six Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.36–3.73 Å. There are a spread of Cs–Cl bond distances ranging from 3.63–3.97 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.63 Å) and four longer (1.99 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.64–1.81 Å. Fe2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.38 Å) and four longer (2.46 Å) Fe–Cl bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent V5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSr3 by Materials Project

CsSr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Sr atoms to form CsSr12 cuboctahedra that share corners with four equivalent CsSr12 cuboctahedra, corners with eight equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen equivalent SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen SrCs4Sr8 cuboctahedra. There are eight shorter (4.45 Å) and four longer (4.50 Å) Cs–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Cs and eight Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with twelve equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen SrCs4Sr8 cuboctahedra. There are four shorter (4.45 Å) and four longer (4.50 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to four equivalent Cs and eight equivalent Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with four equivalent SrCs4Sr8 cuboctahedra, corners with eight equivalent CsSr12 cuboctahedra, edges with twenty-four SrCs4Sr8 cuboctahedra, faces with six equivalent CsSr12 cuboctahedra, and faces with twelve SrCs4Sr8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLa(TaBr3)6 by Materials Project

CsLa(TaBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.09 Å) and six longer (4.24 Å) Cs–Br bond lengths. La is bonded in an octahedral geometry to six equivalent Br atoms. All La–Br bond lengths are 3.00 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–2.96 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs, one La, and one Ta atom. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sr3(PO3)12 by Materials Project

Cs4Sr3(PO3)12 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.20 Å) and three longer (3.33 Å) Cs–O bond lengths. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.59 Å) and four longer (2.71 Å) Sr–O bond lengths. P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one Sr, and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Cs, one Sr, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MgO2 by Materials Project

Cs2MgO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 2.93–3.20 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent CsO4 trigonal pyramids, and an edgeedge with one MgO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.99–3.20 Å. In the third 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 2.98–3.12 Å. In the fourth 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 3.09–3.43 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.96 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share a cornercorner with one CsO4 trigonal pyramid, an edgeedge with one MgO4 tetrahedra, and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.05 Å. 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 Mg2+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Mg2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Mg2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mg2+ atoms.

36 MATERIALS SCIENCE↗