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DOE OSTI2020

Materials Data on CsRb2Bi by Materials Project

CsRb2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight equivalent Rb and six equivalent Bi atoms. All Cs–Rb bond lengths are 4.00 Å. All Cs–Bi bond lengths are 4.61 Å. Rb is bonded to four equivalent Cs and four equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing RbCs4Bi4 tetrahedra. All Rb–Bi bond lengths are 4.00 Å. Bi is bonded in a body-centered cubic geometry to six equivalent Cs and eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PH4Se3O2 by Materials Project

Cs2PH4Se3O2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four H1+, four equivalent Se2-, and two equivalent O2- atoms. There are two shorter (3.30 Å) and two longer (3.44 Å) Cs–H bond lengths. There are two shorter (3.77 Å) and two longer (3.90 Å) Cs–Se bond lengths. Both Cs–O bond lengths are 3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.10 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.18 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.20 Å) and one longer (2.24 Å) P–Se bond lengths. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P4+ atom. O2- is bonded in a water-like geometry to three Cs1+ and two H1+ 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 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.02 Å. There are ten 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 MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.06 Å) and four longer (2.07 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.95–2.26 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, edges with six MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.04–2.28 Å. In the fifth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. In the sixth Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent O atoms. Both Mg–O bond lengths are 2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.08–2.35 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.07–2.34 Å. In the ninth Mg site, Mg is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.09 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, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.07–2.34 Å. Hf is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.14 Å) Hf–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with two equivalent OCsMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with two equivalent OCs2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OCsMg5 octahedra, corners with four OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. 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, corners with two equivalent OHf2Mg3 trigonal bipyramids, 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 square pyramids that share a cornercorner with one OMg6 octahedra, corners with five OMg5 square pyramids, and edges with five OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 2°. 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 square pyramid, edges with three OMg6 octahedra, edges with five OMg5 square pyramids, and edges with two OCs2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O site, O is bonded to two equivalent Cs and three Mg atoms to form distorted OCs2Mg3 trigonal bipyramids that share corners with three OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OCs2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the seventh O site, O is bonded to three Mg and two equivalent Hf atoms to form OHf2Mg3 trigonal bipyramids that share corners with three OMg5 square pyramids, corners with four OHf2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. 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 eight OCsMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 5°. 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 four OMg5 square pyramids, a cornercorner with one OHf2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 3°. 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 five OCsMg5 octahedra, and edges with six OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TeP2H8O13 by Materials Project

Cs2P2H8TeO13 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 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.44 Å. In the second 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 3.05–3.75 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.40 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.58 Å. In the fourth 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 3.10–3.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are sixteen 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 (1.54 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth 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. In the sixteenth 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. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs9Fe2S7 by Materials Project

Cs9Fe2S7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.29–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.63 Å) and three longer (3.68 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.84 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Cs–S bond lengths are 3.56 Å. In the fifth Cs1+ site, Cs1+ is bonded to six S2- atoms to form distorted CsS6 octahedra that share corners with three equivalent FeS4 tetrahedra. There are three shorter (3.61 Å) and three longer (3.91 Å) Cs–S bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CsS6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.32 Å) and one longer (2.37 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.50+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2FeOF5 by Materials Project

Cs2FeOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to ten F atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.48 Å. Fe is bonded in an octahedral geometry to one O and five F atoms. The Fe–O bond length is 2.10 Å. There is one shorter (1.91 Å) and four longer (1.95 Å) Fe–F bond length. O is bonded in a single-bond geometry to one Fe atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to four equivalent Cs and one Fe atom. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Fe atom. In the third F site, F is bonded in a single-bond geometry to four equivalent Cs and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnBi by Materials Project

CsMnBi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four equivalent Mn and five equivalent Bi atoms. All Cs–Mn bond lengths are 4.08 Å. There are four shorter (3.88 Å) and one longer (4.35 Å) Cs–Bi bond lengths. Mn is bonded to four equivalent Cs and four equivalent Bi atoms to form a mixture of distorted edge and face-sharing MnCs4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.94 Å. Bi is bonded in a 9-coordinate geometry to five equivalent Cs and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cl5O by Materials Project

(Cs3Cl5)2O2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of two water molecules and one Cs3Cl5 framework. In the Cs3Cl5 framework, Cs is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.29–3.85 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 7-coordinate geometry to six equivalent Cs and one Cl atom. The Cl–Cl bond length is 2.66 Å. In the second Cl site, Cl is bonded in a 4-coordinate geometry to four equivalent Cs atoms. In the third Cl site, Cl is bonded in a 7-coordinate geometry to six equivalent Cs and one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3BAsP by Materials Project

Cs3BAsP crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Cs3BAsP sheets oriented in the (0, 1, 0) direction. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As3- atom. The Cs–As bond length is 3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As3- and one P3- atom. The Cs–As bond length is 3.91 Å. The Cs–P bond length is 3.59 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to two equivalent As3- and two equivalent P3- atoms. There are one shorter (3.80 Å) and one longer (3.81 Å) Cs–As bond lengths. There are one shorter (3.82 Å) and one longer (3.91 Å) Cs–P bond lengths. B3+ is bonded in a linear geometry to one As3- and one P3- atom. The B–As bond length is 1.90 Å. The B–P bond length is 1.77 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom. P3- is bonded in a 1-coordinate geometry to three Cs1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa2Au3 by Materials Project

CsAu3Ga2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to eleven Au atoms. There are a spread of Cs–Au bond distances ranging from 3.51–3.92 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to four equivalent Cs and four equivalent Ga atoms. There are two shorter (2.64 Å) and two longer (2.78 Å) Au–Ga bond lengths. In the second Au site, Au is bonded in a 4-coordinate geometry to three equivalent Cs and four equivalent Ga atoms. There are two shorter (2.73 Å) and two longer (2.75 Å) Au–Ga bond lengths. In the third Au site, Au is bonded in a 11-coordinate geometry to four equivalent Cs and four equivalent Ga atoms. There are two shorter (2.64 Å) and two longer (2.82 Å) Au–Ga bond lengths. Ga is bonded in a 6-coordinate geometry to six Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6BO7 by Materials Project

CsMg6BO7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 2.54–3.03 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids and edges with four equivalent MgO6 octahedra. There are one shorter (1.98 Å) and four longer (2.47 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids and edges with four equivalent MgO6 octahedra. There are one shorter (1.96 Å) and four longer (2.47 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.59 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, edges with four equivalent MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Mg–O bond distances ranging from 1.93–2.51 Å. B is bonded in a linear geometry to two O atoms. Both B–O bond lengths are 1.31 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, four equivalent Mg, and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs, four equivalent Mg, and one B atom. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O is bonded to two equivalent Cs and four Mg atoms to form OCs2Mg4 octahedra that share corners with four equivalent OCs2Mg4 octahedra and edges with six OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. In the fifth O site, O is bonded in a square co-planar geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPSO2 by Materials Project

CsPSO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of Cs–S bond distances ranging from 3.69–3.74 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.23 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are a spread of Cs–S bond distances ranging from 3.80–4.16 Å. There are a spread of Cs–O bond distances ranging from 3.06–3.51 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There is one shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There is one shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5YO4 by Materials Project

Cs5YO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.16 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 2.86–3.32 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 3.09–3.31 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 2.90–3.34 Å. In the fifth 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 3.04–3.70 Å. Y3+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Y–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Y3+ atom. In the second O2- site, O2- is bonded to five Cs1+ and one Y3+ atom to form distorted corner-sharing OCs5Y octahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Y3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5FeO4 by Materials Project

Cs5FeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.28 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 2.77–3.42 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 2.81–3.22 Å. In the fourth 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 3.01–3.45 Å. In the fifth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–2.97 Å. Fe3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5U2S4ICl8 by Materials Project

Cs5U2S4ICl8 crystallizes in the orthorhombic Immm 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 two equivalent S2-, one I1-, and seven Cl1- atoms. Both Cs–S bond lengths are 3.97 Å. The Cs–I bond length is 3.87 Å. There are a spread of Cs–Cl bond distances ranging from 3.51–3.90 Å. In the second Cs1+ site, Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form corner-sharing CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.87 Å. All Cs–Cl bond lengths are 3.61 Å. U6+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Cl1- atoms. All U–S bond lengths are 2.80 Å. There are two shorter (2.68 Å) and two longer (2.78 Å) U–Cl bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent U6+, one S2-, and two equivalent Cl1- atoms. The S–S bond length is 2.07 Å. Both S–Cl bond lengths are 3.45 Å. I1- is bonded to six Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+, one U6+, and two equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlCl3 by Materials Project

CsTlCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 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 eight equivalent TlCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.89–4.00 Å. Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Tl–Cl bond lengths are 2.79 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Th(PS4)3 by Materials Project

Cs5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.92 Å. In the second 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 3.38–3.90 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.18 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.08 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.97 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.87–3.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.00 Å) and three longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Th4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, one Th4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HgAu by Materials Project

Cs2AuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2AuHg ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Au and one Hg atom. The Cs–Au bond length is 3.35 Å. The Cs–Hg bond length is 4.12 Å. Au is bonded in a linear geometry to two equivalent Cs atoms. Hg is bonded in a linear geometry to two equivalent Cs atoms.

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