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DOE OSTI2020

Materials Data on Cs2K2B10O17 by Materials Project

Cs2K2B10O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.67 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.67 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.64 Å. There are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.19 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.22 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.20 Å. There are twenty inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.44 Å) and three longer (1.50 Å) B–O bond length. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.44 Å) and three longer (1.50 Å) B–O bond length. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the nineteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the twentieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one K1+, and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one K1+, and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one K1+, and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one K1+, and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one K1+, and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg14O15 by Materials Project

CsMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.80 Å) and two longer (2.93 Å) Cs–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.12 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the third Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with five MgO5 square pyramids, edges with three MgO6 octahedra, and edges with two equivalent HfO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.96–2.30 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO4 trigonal pyramid, edges with three MgO6 octahedra, edges with three MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.02–2.53 Å. In the fifth Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.07 Å) and two longer (2.23 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.11 Å) and two longer (2.21 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mg–O bond distances ranging from 2.07–2.53 Å. In the eighth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. In the ninth Mg site, Mg is bonded in a distorted T-shaped geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.70 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one HfO5 trigonal bipyramid, edges with four MgO6 octahedra, edges with five MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mg–O bond distances ranging from 2.07–2.59 Å. Hf is bonded to five O atoms to form HfO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, corners with two equivalent MgO4 trigonal pyramids, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Hf–O bond distances ranging from 2.01–2.10 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to four Mg and one Hf atom. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, a cornercorner with one OMg5 square pyramid, corners with four equivalent OMg5 trigonal bipyramids, and edges with three OMg6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with five OMg5 square pyramids, and an edgeedge with one OCs2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–12°. In the sixth O site, O is bonded to two equivalent Cs and three Mg atoms to form distorted OCs2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two equivalent Mg and two equivalent Hf atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the ninth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OMg5 trigonal bipyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Cs, three Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with four OMg6 octahedra, edges with four OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb by Materials Project

CsSb is Magnesium tetraboride-like structured and 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 Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.39 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.31 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.82–4.36 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Sb1- atoms. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (2.93 Å) Sb–Sb bond lengths. In the fourth Sb1- site, Sb1- is bonded in a 9-coordinate geometry to seven Cs1+ and two equivalent Sb1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7(FeS2)4 by Materials Project

Cs7(FeS2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.95 Å. In the fourth Cs1+ site, Cs1+ is bonded to four S2- atoms to form distorted CsS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra, corners with four FeS4 tetrahedra, and an edgeedge with one CsS4 tetrahedra. There are a spread of Cs–S bond distances ranging from 3.48–3.57 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra and edges with three FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.40 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra and edges with three FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.24–2.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Cs1+ and three Fe+2.25+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+ and three Fe+2.25+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.25+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCaTa6Cl18 by Materials Project

CsCaTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.86 Å) and six longer (3.97 Å) Cs–Cl bond lengths. Ca is bonded to six equivalent Cl atoms to form CaCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Ca–Cl bond lengths are 2.82 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one CaCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.45 Å) and one longer (2.62 Å) Ta–Cl bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Ca, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsDyBr3 by Materials Project

CsDyBr3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent DyBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.80–4.27 Å. Dy is bonded to six Br atoms to form DyBr6 octahedra that share corners with six equivalent DyBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.85 Å) and two longer (2.86 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Dy atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to four equivalent Cs and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYb3 by Materials Project

CsYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. There are eight shorter (4.04 Å) and six longer (4.66 Å) Cs–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Yb atoms. All Yb–Yb bond lengths are 4.04 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Mo2BrO7 by Materials Project

Cs3Mo2O7Br 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 10-coordinate geometry to nine O2- and one Br1- atom. There are a spread of Cs–O bond distances ranging from 3.30–3.47 Å. The Cs–Br bond length is 3.46 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- and three equivalent Br1- atoms. There are four shorter (3.35 Å) and two longer (3.36 Å) Cs–O bond lengths. There are two shorter (3.84 Å) and one longer (3.85 Å) Cs–Br bond lengths. Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.92 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. 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. Br1- is bonded to five Cs1+ atoms to form distorted corner-sharing BrCs5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Tc6S8Br7 by Materials Project

Cs5Tc6S8Br7 crystallizes in the trigonal R-3c 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 four S2- and five Br1- atoms. There are two shorter (3.82 Å) and two longer (3.88 Å) Cs–S bond lengths. There are a spread of Cs–Br bond distances ranging from 3.42–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent Br1- atoms. All Cs–S bond lengths are 3.70 Å. All Cs–Br bond lengths are 4.03 Å. Tc3+ is bonded to four S2- and one Br1- atom to form edge-sharing TcS4Br square pyramids. There are a spread of Tc–S bond distances ranging from 2.39–2.41 Å. The Tc–Br bond length is 2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three equivalent Tc3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Tc3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Cs1+ and one Tc3+ atom. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to three equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMoS(ClO)2 by Materials Project

CsMoS(OCl)2 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 1-coordinate geometry to one O2- and four Cl1- atoms. The Cs–O bond length is 3.01 Å. There are a spread of Cs–Cl bond distances ranging from 3.35–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.73 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–3.76 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 2-coordinate geometry to one S1-, two O2-, and two Cl1- atoms. The Mo–S bond length is 2.32 Å. There is one shorter (1.73 Å) and one longer (1.75 Å) Mo–O bond length. There are one shorter (2.33 Å) and one longer (2.83 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to two S1-, two O2-, and two Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Mo–S bond lengths. There is one shorter (1.73 Å) and one longer (2.25 Å) Mo–O bond length. There are one shorter (2.39 Å) and one longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S1- site, S1- is bonded in a distorted water-like geometry to two Mo6+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one S1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+, one Mo6+, and two O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4(BS)9 by Materials Project

Cs4(BS)9 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 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.96 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.95 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.44- atoms. There are a spread of Cs–S bond distances ranging from 3.76–4.21 Å. There are nine inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the third B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the fourth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the fifth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.87 Å. In the sixth B1+ site, B1+ is bonded in a single-bond geometry to one S+1.44- atom. The B–S bond length is 1.86 Å. In the seventh B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.78–1.86 Å. In the eighth B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.78–1.86 Å. In the ninth B1+ site, B1+ is bonded in a trigonal planar geometry to three S+1.44- atoms. There are a spread of B–S bond distances ranging from 1.78–1.86 Å. There are nine inequivalent S+1.44- sites. In the first S+1.44- site, S+1.44- is bonded in a water-like geometry to three Cs1+ and two B1+ atoms. In the second S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Cs1+ and two B1+ atoms. In the third S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to two Cs1+ and two B1+ atoms. In the fourth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Cs1+ and two B1+ atoms. In the fifth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to three Cs1+ and two B1+ atoms. In the sixth S+1.44- site, S+1.44- is bonded in a distorted water-like geometry to two Cs1+ and two B1+ atoms. In the seventh S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to six Cs1+ and one B1+ atom. In the eighth S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Cs1+ and one B1+ atom. In the ninth S+1.44- site, S+1.44- is bonded in a distorted single-bond geometry to five Cs1+ and one B1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4K3U3Si4O20F by Materials Project

Cs4K3U3Si4O20F crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.14–3.36 Å. The Cs–F bond length is 2.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to seven O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.09–3.57 Å. The Cs–F bond length is 2.94 Å. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 hexagonal pyramids that share a cornercorner with one KO7F hexagonal bipyramid, corners with two UO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of K–O bond distances ranging from 2.63–3.05 Å. In the second K1+ site, K1+ is bonded to seven O2- and one F1- atom to form KO7F hexagonal bipyramids that share corners with three KO7 hexagonal pyramids, a cornercorner with one UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of K–O bond distances ranging from 2.78–3.00 Å. The K–F bond length is 3.16 Å. In the third K1+ site, K1+ is bonded to six O2- and one F1- atom to form distorted KO6F hexagonal pyramids that share corners with two equivalent KO7F hexagonal bipyramids, a cornercorner with one UO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. The K–F bond length is 3.14 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one KO7F hexagonal bipyramid, a cornercorner with one KO6F hexagonal pyramid, corners with four SiO4 tetrahedra, and edges with two equivalent KO7 hexagonal pyramids. There are a spread of U–O bond distances ranging from 1.87–2.26 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one KO7 hexagonal pyramid, corners with four SiO4 tetrahedra, and edges with two equivalent KO7F hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.87–2.27 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one KO7 hexagonal pyramid, corners with four SiO4 tetrahedra, and edges with two equivalent KO6F hexagonal pyramids. There are a spread of U–O bond distances ranging from 1.87–2.28 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 KO6F hexagonal pyramid, corners with three UO6 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one KO7F hexagonal bipyramid, and an edgeedge with one KO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 23–49°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid, corners with three UO6 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one KO7F hexagonal bipyramid, and an edgeedge with one KO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 26–51°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, one U6+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, one U6+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one U6+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U6+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one U6+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, one U6+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one U6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one U6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one U6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one U6+ atom. F1- is bonded in an octahedral geometry to four Cs1+ and two K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK2Pt by Materials Project

CsK2Pt crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs is bonded in a distorted square co-planar geometry to four Pt atoms. All Cs–Pt bond lengths are 3.99 Å. K is bonded in a bent 120 degrees geometry to two equivalent Pt atoms. Both K–Pt bond lengths are 3.31 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent K atoms. All Pt–K bond lengths are 3.31 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs10P4PdSe16 by Materials Project

Cs10PdP4Se16 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 3.69–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Cs–Se bond lengths are 3.69 Å. In the third Cs1+ site, Cs1+ is bonded to eight Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with six CsSe8 hexagonal bipyramids, edges with two equivalent CsSe8 hexagonal bipyramids, edges with four PSe4 tetrahedra, and faces with two equivalent CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.72–4.07 Å. In the fourth Cs1+ site, Cs1+ is bonded to eight Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with four equivalent CsSe8 hexagonal bipyramids, corners with four PSe4 tetrahedra, edges with four equivalent CsSe8 hexagonal bipyramids, edges with two equivalent PSe4 tetrahedra, and faces with five CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.72–4.17 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with six CsSe8 hexagonal bipyramids. There are two shorter (2.18 Å) and two longer (2.28 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with four equivalent CsSe8 hexagonal bipyramids. There are two shorter (2.22 Å) and two longer (2.25 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to five Cs1+ and one P5+ atom to form a mixture of distorted corner, edge, and face-sharing SeCs5P octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+, one Pd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re2N5 by Materials Project

Cs3Re2N5 crystallizes in the tetragonal I4_1 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 N3- atoms. There are a spread of Cs–N bond distances ranging from 3.02–3.61 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.00–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Cs–N bond distances ranging from 3.56–3.71 Å. In the fourth Cs1+ site, Cs1+ is bonded to four N3- atoms to form distorted CsN4 tetrahedra that share corners with four ReN4 tetrahedra. There are two shorter (2.93 Å) and two longer (2.94 Å) Cs–N bond lengths. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one CsN4 tetrahedra and corners with three ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.94 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one CsN4 tetrahedra and corners with three ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one Re6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one Re6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Re6+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Re6+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Cs1+ and two Re6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3GeTe3 by Materials Project

Cs3GeTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted edge-sharing CsTe6 pentagonal pyramids. There are a spread of Cs–Te bond distances ranging from 3.77–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.74–4.29 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are two shorter (3.94 Å) and four longer (3.95 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.35 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.62–2.64 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Cs1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded to six Cs1+ and one Ge3+ atom to form a mixture of distorted corner, edge, and face-sharing TeCs6Ge pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBa3 by Materials Project

CsBa3 is alpha bismuth trifluoride 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 fourteen Ba atoms. There are eight shorter (4.52 Å) and six longer (5.22 Å) Cs–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Ba atoms. All Ba–Ba bond lengths are 4.52 Å. In the second Ba site, Ba is bonded in a distorted body-centered cubic geometry to six equivalent Cs and eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa3 by Materials Project

CsNa3 is alpha bismuth trifluoride 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 fourteen Na atoms. There are eight shorter (4.10 Å) and six longer (4.73 Å) Cs–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Cs and four equivalent Na atoms to form a mixture of face, edge, and corner-sharing NaCs4Na4 tetrahedra. All Na–Na bond lengths are 4.10 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Cs and eight equivalent Na atoms.

36 MATERIALS SCIENCE↗