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DOE OSTI2020

Materials Data on CsTlBr3 by Materials Project

CsTlBr3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight TlBr6 octahedra. All Cs–Br bond lengths are 4.20 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.12 Å. In the second Tl site, Tl is bonded to six equivalent Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.81 Å. Br is bonded in a distorted linear geometry to four equivalent Cs and two Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3La(MoO4)3 by Materials Project

Cs3La(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.42 Å. In the third Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with four MoO4 tetrahedra, edges with two equivalent MoO4 tetrahedra, and faces with two equivalent CsO8 hexagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.21–3.55 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.56 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 corners with two equivalent CsO8 hexagonal bipyramids, a cornercorner with one LaO7 pentagonal bipyramid, and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids and corners with three equivalent LaO7 pentagonal bipyramids. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one La3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one La3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three 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 2-coordinate geometry to two equivalent Cs1+, one La3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one La3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBa3 by Materials Project

CsBa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Ba atoms to form CsBa12 cuboctahedra that share corners with twelve equivalent CsBa12 cuboctahedra, edges with twenty-four equivalent BaCs4Ba8 cuboctahedra, faces with six equivalent CsBa12 cuboctahedra, and faces with twelve equivalent BaCs4Ba8 cuboctahedra. All Cs–Ba bond lengths are 4.67 Å. Ba is bonded to four equivalent Cs and eight equivalent Ba atoms to form BaCs4Ba8 cuboctahedra that share corners with twelve equivalent BaCs4Ba8 cuboctahedra, edges with eight equivalent CsBa12 cuboctahedra, edges with sixteen equivalent BaCs4Ba8 cuboctahedra, faces with four equivalent CsBa12 cuboctahedra, and faces with fourteen equivalent BaCs4Ba8 cuboctahedra. All Ba–Ba bond lengths are 4.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Y7Se12 by Materials Project

Cs3Y7Se12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.54–3.82 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–4.04 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form edge-sharing YSe6 octahedra. There are a spread of Y–Se bond distances ranging from 2.80–3.02 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form edge-sharing YSe6 octahedra. There are a spread of Y–Se bond distances ranging from 2.83–2.98 Å. In the third Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Y–Se bond distances ranging from 2.82–2.99 Å. In the fourth Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Y–Se bond distances ranging from 2.81–2.99 Å. In the fifth Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Y–Se bond distances ranging from 2.86–2.92 Å. In the sixth Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Se bond distances ranging from 2.81–3.02 Å. In the seventh Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–Se bond distances ranging from 2.82–3.04 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+ and four Y3+ atoms to form distorted SeCsY4 trigonal bipyramids that share corners with two equivalent SeCs2Y3 square pyramids, corners with three SeCs2Y3 trigonal bipyramids, and edges with three SeY5 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Y3+ atoms. In the third Se2- site, Se2- is bonded to five Y3+ atoms to form SeY5 square pyramids that share corners with two equivalent SeCs2Y3 trigonal bipyramids, edges with four SeY5 square pyramids, and edges with two equivalent SeCsY4 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Y3+ atoms to form SeY5 square pyramids that share corners with two equivalent SeCs2Y3 trigonal bipyramids, edges with two equivalent SeY5 square pyramids, and an edgeedge with one SeCs2Y3 trigonal bipyramid. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Y3+ atoms to form distorted SeCs2Y3 square pyramids that share corners with two equivalent SeCsY4 trigonal bipyramids, edges with four SeY5 square pyramids, and an edgeedge with one SeCsY4 trigonal bipyramid. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Y3+ atoms to form distorted SeCs2Y3 trigonal bipyramids that share corners with four SeY5 square pyramids, a cornercorner with one SeCsY4 trigonal bipyramid, an edgeedge with one SeY5 square pyramid, and edges with two equivalent SeCs2Y3 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Y3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Y3+ atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8Zr(MoO4)6 by Materials Project

Cs8Zr(MoO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.62 Å. In the second 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 3.11–3.64 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.55 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. There are two 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 ZrO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are seven 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 three Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three 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 bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ScCl6 by Materials Project

Cs3ScCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–3.82 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.85 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–4.21 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.49–2.54 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.52 Å) and two longer (2.53 Å) Sc–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa(SeO3)2 by Materials Project

CsGa(SeO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.43 Å. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share edges with two equivalent CsO12 cuboctahedra and edges with six equivalent GaO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.41–3.78 Å. In the third Cs1+ site, Cs1+ is bonded to four equivalent O2- atoms to form distorted CsO4 hexagonal bipyramids that share edges with two equivalent GaO6 octahedra. All Cs–O bond lengths are 3.24 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share edges with three equivalent CsO12 cuboctahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.07 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share an edgeedge with one CsO4 hexagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one Ga3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ga3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two Cs1+, one Ga3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Ga3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Ga3+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Ga3+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ge by Materials Project

Cs3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Cs3Ge ribbons oriented in the (0, 0, 1) direction. Cs is bonded in a water-like geometry to two equivalent Ge atoms. Both Cs–Ge bond lengths are 3.88 Å. Ge is bonded in a 6-coordinate geometry to six equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb2Bi by Materials Project

CsRb2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsRb2Bi ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to two equivalent Rb atoms. Both Cs–Rb bond lengths are 4.76 Å. Rb is bonded in a distorted linear geometry to one Cs and one Bi atom. The Rb–Bi bond length is 3.58 Å. Bi is bonded in a linear geometry to two equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mo5(P3O11)3 by Materials Project

Cs2Mo5(P3O11)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.30–3.58 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.01 Å) and two longer (3.04 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.08 Å) Cs–O bond lengths. There are five inequivalent Mo+3.80+ sites. In the first Mo+3.80+ site, Mo+3.80+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–O bond distances ranging from 1.92–2.13 Å. In the second Mo+3.80+ site, Mo+3.80+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the third Mo+3.80+ site, Mo+3.80+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–O bond distances ranging from 1.92–2.12 Å. In the fourth Mo+3.80+ site, Mo+3.80+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mo–O bond distances ranging from 1.89–2.12 Å. In the fifth Mo+3.80+ site, Mo+3.80+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.16 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–46°. 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 PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–58°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Mo+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to one Mo+3.80+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+3.80+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+3.80+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2GeB4O9 by Materials Project

Cs2B4GeO9 crystallizes in the triclinic P1 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- atom. The Cs–O bond length is 2.12 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to one Ge4+ and one O2- atom. The Cs–Ge bond length is 2.96 Å. The Cs–O bond length is 2.33 Å. There are four inequivalent B3+ sites. In the first 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 1.15–1.55 Å. In the second B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.46–2.01 Å. In the third B3+ site, B3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.43 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.12–2.01 Å. Ge4+ is bonded in a 6-coordinate geometry to one Cs1+ and five O2- atoms. There are a spread of Ge–O bond distances ranging from 2.04–2.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one B3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one B3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Hf2CuTe10 by Materials Project

Cs3Hf2CuTe10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.41 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.41 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Te+1.20- atoms to form HfTe7 pentagonal bipyramids that share an edgeedge with one HfTe7 pentagonal bipyramid, a faceface with one HfTe7 pentagonal bipyramid, and faces with two equivalent CuTe4 trigonal pyramids. There are a spread of Hf–Te bond distances ranging from 2.89–3.06 Å. In the second Hf4+ site, Hf4+ is bonded to seven Te+1.20- atoms to form distorted face-sharing HfTe7 pentagonal bipyramids. There are a spread of Hf–Te bond distances ranging from 2.87–3.07 Å. Cu1+ is bonded to four Te+1.20- atoms to form distorted CuTe4 trigonal pyramids that share an edgeedge with one CuTe4 trigonal pyramid and faces with two equivalent HfTe7 pentagonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.58–2.71 Å. There are ten inequivalent Te+1.20- sites. In the first Te+1.20- site, Te+1.20- is bonded in a 7-coordinate geometry to three Cs1+, two equivalent Hf4+, and two equivalent Cu1+ atoms. In the second Te+1.20- site, Te+1.20- is bonded in a 6-coordinate geometry to four Cs1+, one Hf4+, and one Cu1+ atom. In the third Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, one Cu1+, and two Te+1.20- atoms. There are one shorter (3.00 Å) and one longer (3.38 Å) Te–Te bond lengths. In the fourth Te+1.20- site, Te+1.20- is bonded in a 2-coordinate geometry to two Cs1+ and two Hf4+ atoms. In the fifth Te+1.20- site, Te+1.20- is bonded in a 2-coordinate geometry to one Cs1+, two Hf4+, and one Te+1.20- atom. In the sixth Te+1.20- site, Te+1.20- is bonded in a 3-coordinate geometry to two Cs1+, two Hf4+, and two Te+1.20- atoms. The Te–Te bond length is 3.04 Å. In the seventh Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+ and one Hf4+ atom. In the eighth Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, and one Te+1.20- atom. In the ninth Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to two Cs1+ and one Hf4+ atom. In the tenth Te+1.20- site, Te+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKNa2 by Materials Project

CsKNa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsKNa2 ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to two equivalent Na atoms. Both Cs–Na bond lengths are 4.19 Å. K is bonded in a linear geometry to two equivalent Na atoms. Both K–Na bond lengths are 3.81 Å. Na is bonded in a linear geometry to one Cs and one K atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TlNi3F10 by Materials Project

Cs3Ni3TlF10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.89–3.20 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 2.90–3.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.61 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–F bond distances ranging from 1.95–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–F bond distances ranging from 1.95–2.11 Å. In the third Ni2+ site, Ni2+ is bonded to six F1- atoms to form face-sharing NiF6 octahedra. There are two shorter (2.02 Å) and four longer (2.05 Å) Ni–F bond lengths. In the fourth Ni2+ site, Ni2+ is bonded to six F1- atoms to form face-sharing NiF6 octahedra. All Ni–F bond lengths are 2.03 Å. Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.98–3.33 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Cs1+, one Ni2+, and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+, one Ni2+, and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to three Cs1+, two Ni2+, and one Tl1+ atom. In the fourth F1- site, F1- is bonded in a 6-coordinate geometry to four Cs1+ and two Ni2+ atoms. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to three Cs1+, two Ni2+, and one Tl1+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Ni2+, and two equivalent Tl1+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MoS3O by Materials Project

Cs2MoOS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.97 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Cs–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. All Mo–S bond lengths are 2.22 Å. The Mo–O bond length is 1.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Mo6+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNdO3 by Materials Project

CsNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent NdO6 octahedra. All Cs–O bond lengths are 3.34 Å. Nd is bonded to six equivalent O atoms to form NdO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.36 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSm(PO3)4 by Materials Project

CsSm(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.52 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.49 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.49 Å. There are twelve 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 1.50–1.64 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 1.49–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. 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 1.49–1.64 Å. In the fifth 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 1.49–1.63 Å. In the sixth 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 1.49–1.64 Å. In the seventh 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 1.49–1.64 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the ninth 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 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the eleventh 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 1.49–1.64 Å. In the twelfth 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 1.50–1.64 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Sm3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sm3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH2F3 by Materials Project

CsH2F3 crystallizes in the orthorhombic P2_12_12_1 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 H1+ and eight F1- atoms. There are one shorter (3.13 Å) and one longer (3.25 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.01–3.30 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.04 Å) and one longer (1.30 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.34 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.03 Å) and one longer (1.30 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.33 Å) H–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗