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DOE OSTI2020

Materials Data on CsZr6MnI14 by Materials Project

CsZr6MnI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with eight equivalent ZrMnI5 octahedra and edges with four equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Cs–I bond distances ranging from 4.03–4.43 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Mn and five I atoms. The Zr–Mn bond length is 2.45 Å. There are four shorter (2.92 Å) and one longer (3.66 Å) Zr–I bond lengths. In the second Zr site, Zr is bonded to one Mn and five I atoms to form ZrMnI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two equivalent ZrMnI5 octahedra, an edgeedge with one CsI12 cuboctahedra, and edges with two equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Zr–Mn bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.22 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cs and two Zr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Zr atoms. In the third I site, I is bonded in a 2-coordinate geometry to one Cs and two equivalent Zr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth I site, I is bonded in a bent 150 degrees geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsI4 by Materials Project

CsI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to ten I atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.49 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Cs and two I atoms. There are one shorter (2.85 Å) and one longer (3.34 Å) I–I bond lengths. In the second I site, I is bonded to three equivalent Cs and two I atoms to form a mixture of distorted edge and corner-sharing ICs3I2 trigonal bipyramids. The I–I bond length is 3.02 Å. In the third I site, I is bonded in a 3-coordinate geometry to one Cs and two I atoms. The I–I bond length is 2.90 Å. In the fourth I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2GeO3 by Materials Project

Cs2GeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first 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 2.93–3.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.31 Å. In the fourth Cs1+ site, Cs1+ is bonded to five O2- atoms to form distorted CsO5 trigonal bipyramids that share corners with four GeO4 tetrahedra, an edgeedge with one CsO6 pentagonal pyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.05–3.21 Å. In the fifth Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share corners with three GeO4 tetrahedra, an edgeedge with one CsO6 pentagonal pyramid, edges with two equivalent GeO4 tetrahedra, and an edgeedge with one CsO5 trigonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.05–3.35 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.67 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CsO6 pentagonal pyramids, corners with two GeO4 tetrahedra, a cornercorner with one CsO5 trigonal bipyramid, and an edgeedge with one CsO5 trigonal bipyramid. There is two shorter (1.75 Å) and two longer (1.84 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CsO6 pentagonal pyramid, corners with two GeO4 tetrahedra, and corners with two equivalent CsO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO4 tetrahedra, a cornercorner with one CsO5 trigonal bipyramid, and edges with two equivalent CsO6 pentagonal pyramids. There is two shorter (1.75 Å) and two longer (1.84 Å) Ge–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3AlAs2 by Materials Project

Cs3AlAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.04 Å. In the third Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.62–3.82 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two As3- atoms. There are one shorter (3.78 Å) and one longer (3.80 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–3.74 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–3.82 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three As3- atoms. There are one shorter (2.37 Å) and two longer (2.46 Å) Al–As bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Al–As bond distances ranging from 2.39–2.48 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom. In the third As3- site, As3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SbCl6 by Materials Project

Cs2SbCl6 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.61–4.00 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.44 Å. In the second Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.66 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to four equivalent Cs and one Sb atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of edge, corner, and face-sharing ClCs4Sb square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted edge, corner, and face-sharing ClCs4Sb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3AlP2 by Materials Project

Cs3AlP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.69–3.96 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.53–3.73 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two P3- atoms. There are one shorter (3.67 Å) and one longer (3.71 Å) Cs–P bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.58–3.88 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.62–3.97 Å. In the sixth Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted corner-sharing CsP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.55–3.76 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Al–P bond distances ranging from 2.28–2.38 Å. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.26 Å) and two longer (2.36 Å) Al–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent Al3+ atoms. In the third P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom. In the fourth P3- site, P3- is bonded in a distorted single-bond geometry to six Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Bi4O9 by Materials Project

Cs6Bi4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.73 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.87–3.23 Å. In the fourth Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share a cornercorner with one CsO5 trigonal bipyramid, an edgeedge with one CsO6 pentagonal pyramid, and a faceface with one CsO5 trigonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.09–3.30 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.38 Å. In the sixth Cs1+ site, Cs1+ is bonded to five O2- atoms to form a mixture of distorted corner and face-sharing CsO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.02–3.53 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.86 Å. In the fourth Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Cs1+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cs1+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Zr3Te16 by Materials Project

Cs4Zr3Te16 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 12-coordinate geometry to twelve Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.43 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 4.13–4.63 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Cs1+ and nine Te+0.88- atoms. The Cs–Cs bond length is 4.27 Å. There are a spread of Cs–Te bond distances ranging from 3.76–4.49 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one Cs1+ and eight Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.25 Å. There are three inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.93–3.15 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded in a distorted hexagonal bipyramidal geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.95–3.05 Å. In the third Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.91–3.15 Å. There are sixteen inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Cs1+, two Zr+3.33+, and two Te+0.88- atoms. There are one shorter (2.96 Å) and one longer (3.01 Å) Te–Te bond lengths. In the second Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to three Cs1+ and two Zr+3.33+ atoms. In the third Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.80 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to one Cs1+ and two Zr+3.33+ atoms. In the fifth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+3.33+ atoms. In the sixth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Cs1+, one Zr+3.33+, and one Te+0.88- atom. In the seventh Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr+3.33+ atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr+3.33+ atom. In the ninth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two Cs1+ and two Zr+3.33+ atoms. In the tenth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, two Zr+3.33+, and one Te+0.88- atom. In the eleventh Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the twelfth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.98 Å. In the thirteenth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.81 Å. In the fourteenth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, two Zr+3.33+, and one Te+0.88- atom. In the fifteenth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two Cs1+, two Zr+3.33+, and two Te+0.88- atoms. In the sixteenth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HfO3 by Materials Project

Cs2HfO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.41 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.76 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.87–3.40 Å. In the fourth Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share corners with three HfO4 tetrahedra, an edgeedge with one CsO6 pentagonal pyramid, edges with two equivalent HfO4 tetrahedra, and an edgeedge with one CsO5 trigonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.06–3.50 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.67 Å. In the sixth Cs1+ site, Cs1+ is bonded to five O2- atoms to form distorted CsO5 trigonal bipyramids that share corners with four HfO4 tetrahedra, an edgeedge with one CsO6 pentagonal pyramid, and an edgeedge with one HfO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.11–3.24 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share corners with two HfO4 tetrahedra, a cornercorner with one CsO5 trigonal bipyramid, and edges with two equivalent CsO6 pentagonal pyramids. There are a spread of Hf–O bond distances ranging from 1.92–2.02 Å. In the second Hf4+ site, Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share a cornercorner with one CsO6 pentagonal pyramid, corners with two HfO4 tetrahedra, and corners with two equivalent CsO5 trigonal bipyramids. There are a spread of Hf–O bond distances ranging from 1.92–2.01 Å. In the third Hf4+ site, Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share corners with two equivalent CsO6 pentagonal pyramids, corners with two HfO4 tetrahedra, a cornercorner with one CsO5 trigonal bipyramid, and an edgeedge with one CsO5 trigonal bipyramid. There are a spread of Hf–O bond distances ranging from 1.92–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Hf4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Hf4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Hf4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Hf4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Rb by Materials Project

Cs3Rb is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cs and four equivalent Rb atoms to form CsCs8Rb4 cuboctahedra that share corners with four equivalent RbCs12 cuboctahedra, corners with fourteen equivalent CsCs8Rb4 cuboctahedra, edges with six equivalent RbCs12 cuboctahedra, edges with twelve equivalent CsCs8Rb4 cuboctahedra, faces with four equivalent RbCs12 cuboctahedra, and faces with sixteen equivalent CsCs8Rb4 cuboctahedra. There are a spread of Cs–Cs bond distances ranging from 5.34–5.41 Å. There are two shorter (5.34 Å) and two longer (5.37 Å) Cs–Rb bond lengths. Rb is bonded to twelve equivalent Cs atoms to form RbCs12 cuboctahedra that share corners with six equivalent RbCs12 cuboctahedra, corners with twelve equivalent CsCs8Rb4 cuboctahedra, edges with eighteen equivalent CsCs8Rb4 cuboctahedra, faces with eight equivalent RbCs12 cuboctahedra, and faces with twelve equivalent CsCs8Rb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6GaSb3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Yb by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsIr by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSeBr3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Y(PO4)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Mo4C10S2O27 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4AsH5Se3O16 by Materials Project

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

36 MATERIALS SCIENCE↗