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DOE OSTI2020

Materials Data on Cs3As7 by Materials Project

Cs3As7 crystallizes in the orthorhombic Pbca 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 As+0.43- atoms. There are a spread of Cs–As bond distances ranging from 3.69–3.89 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven As+0.43- atoms. There are a spread of Cs–As bond distances ranging from 3.84–4.29 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to eight As+0.43- atoms. There are a spread of Cs–As bond distances ranging from 3.76–4.19 Å. There are seven inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Cs1+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.40–2.58 Å. In the second As+0.43- site, As+0.43- is bonded to five Cs1+ and two As+0.43- atoms to form distorted AsCs5As2 pentagonal bipyramids that share corners with two equivalent AsCs3As3 octahedra, corners with four equivalent AsCs5As2 pentagonal bipyramids, corners with five equivalent AsCs4As2 pentagonal pyramids, a cornercorner with one AsCs3As2 square pyramid, an edgeedge with one AsCs3As3 octahedra, an edgeedge with one AsCs4As2 pentagonal pyramid, and edges with two equivalent AsCs3As2 square pyramids. The corner-sharing octahedra tilt angles range from 71–143°. The As–As bond length is 2.46 Å. In the third As+0.43- site, As+0.43- is bonded to three Cs1+ and two As+0.43- atoms to form distorted AsCs3As2 square pyramids that share corners with three equivalent AsCs3As3 octahedra, a cornercorner with one AsCs5As2 pentagonal bipyramid, corners with four equivalent AsCs4As2 pentagonal pyramids, an edgeedge with one AsCs3As3 octahedra, edges with two equivalent AsCs5As2 pentagonal bipyramids, an edgeedge with one AsCs4As2 pentagonal pyramid, and an edgeedge with one AsCs3As2 square pyramid. The corner-sharing octahedra tilt angles range from 28–60°. There are one shorter (2.39 Å) and one longer (2.44 Å) As–As bond lengths. In the fourth As+0.43- site, As+0.43- is bonded to three Cs1+ and three As+0.43- atoms to form distorted AsCs3As3 octahedra that share corners with two equivalent AsCs5As2 pentagonal bipyramids, corners with three equivalent AsCs4As2 pentagonal pyramids, corners with three equivalent AsCs3As2 square pyramids, an edgeedge with one AsCs3As3 octahedra, an edgeedge with one AsCs5As2 pentagonal bipyramid, an edgeedge with one AsCs4As2 pentagonal pyramid, and an edgeedge with one AsCs3As2 square pyramid. The As–As bond length is 2.45 Å. In the fifth As+0.43- site, As+0.43- is bonded to four Cs1+ and two As+0.43- atoms to form distorted AsCs4As2 pentagonal pyramids that share corners with three equivalent AsCs3As3 octahedra, corners with five equivalent AsCs5As2 pentagonal bipyramids, corners with two equivalent AsCs4As2 pentagonal pyramids, corners with four equivalent AsCs3As2 square pyramids, an edgeedge with one AsCs3As3 octahedra, an edgeedge with one AsCs5As2 pentagonal bipyramid, and an edgeedge with one AsCs3As2 square pyramid. The corner-sharing octahedra tilt angles range from 55–143°. The As–As bond length is 2.38 Å. In the sixth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Cs1+ and three As+0.43- atoms. The As–As bond length is 2.54 Å. In the seventh As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three As+0.43- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3As11 by Materials Project

Cs3As11 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 10-coordinate geometry to ten As+0.27- atoms. There are a spread of Cs–As bond distances ranging from 3.85–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten As+0.27- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.12 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight As+0.27- atoms. There are a spread of Cs–As bond distances ranging from 3.71–4.07 Å. There are eleven inequivalent As+0.27- sites. In the first As+0.27- site, As+0.27- is bonded to two Cs1+ and three As+0.27- atoms to form distorted AsCs2As3 square pyramids that share corners with two equivalent AsCs3As3 octahedra, corners with six AsCs3As2 trigonal bipyramids, corners with two equivalent AsCsAs3 trigonal pyramids, and an edgeedge with one AsCs3As2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–80°. There are a spread of As–As bond distances ranging from 2.50–2.52 Å. In the second As+0.27- site, As+0.27- is bonded in a 6-coordinate geometry to three Cs1+ and three As+0.27- atoms. There are one shorter (2.43 Å) and one longer (2.48 Å) As–As bond lengths. In the third As+0.27- site, As+0.27- is bonded in a 6-coordinate geometry to three Cs1+ and three As+0.27- atoms. All As–As bond lengths are 2.51 Å. In the fourth As+0.27- site, As+0.27- is bonded to one Cs1+ and three As+0.27- atoms to form AsCsAs3 trigonal pyramids that share a cornercorner with one AsCs3As3 octahedra, corners with two equivalent AsCs2As3 square pyramids, and corners with four AsCs3As2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 78°. There are one shorter (2.42 Å) and one longer (2.48 Å) As–As bond lengths. In the fifth As+0.27- site, As+0.27- is bonded to three Cs1+ and two As+0.27- atoms to form distorted AsCs3As2 trigonal bipyramids that share corners with four equivalent AsCs3As3 octahedra, a cornercorner with one AsCs2As3 square pyramid, corners with two AsCs2As3 trigonal bipyramids, a cornercorner with one AsCsAs3 trigonal pyramid, an edgeedge with one AsCs2As3 square pyramid, and edges with two AsCs3As2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–59°. There are one shorter (2.42 Å) and one longer (2.43 Å) As–As bond lengths. In the sixth As+0.27- site, As+0.27- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and three As+0.27- atoms. In the seventh As+0.27- site, As+0.27- is bonded to three Cs1+ and three As+0.27- atoms to form distorted AsCs3As3 octahedra that share corners with two equivalent AsCs2As3 square pyramids, corners with nine AsCs3As2 trigonal bipyramids, a cornercorner with one AsCsAs3 trigonal pyramid, an edgeedge with one AsCs3As3 octahedra, and an edgeedge with one AsCs3As2 trigonal bipyramid. There are one shorter (2.43 Å) and one longer (2.48 Å) As–As bond lengths. In the eighth As+0.27- site, As+0.27- is bonded to two Cs1+ and three As+0.27- atoms to form distorted AsCs2As3 trigonal bipyramids that share corners with three equivalent AsCs3As3 octahedra, corners with two equivalent AsCs2As3 square pyramids, corners with three AsCs3As2 trigonal bipyramids, and corners with two equivalent AsCsAs3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–79°. In the ninth As+0.27- site, As+0.27- is bonded to three Cs1+ and two As+0.27- atoms to form AsCs3As2 trigonal bipyramids that share corners with two equivalent AsCs3As3 octahedra, corners with three equivalent AsCs2As3 square pyramids, corners with three AsCs3As2 trigonal bipyramids, a cornercorner with one AsCsAs3 trigonal pyramid, an edgeedge with one AsCs3As3 octahedra, and an edgeedge with one AsCs3As2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–88°. The As–As bond length is 2.42 Å. In the tenth As+0.27- site, As+0.27- is bonded in a 6-coordinate geometry to four Cs1+ and two As+0.27- atoms. In the eleventh As+0.27- site, As+0.27- is bonded in a 5-coordinate geometry to two Cs1+ and three As+0.27- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Te3As by Materials Project

Cs2AsTe3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cs2AsTe3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one As2- atom. The Cs–As bond length is 4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As2- and five Te atoms. The Cs–As bond length is 3.92 Å. There are a spread of Cs–Te bond distances ranging from 3.87–3.98 Å. As2- is bonded in a 4-coordinate geometry to two Cs1+, one As2-, and two Te atoms. The As–As bond length is 2.46 Å. There are one shorter (2.59 Å) and one longer (2.77 Å) As–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As2- atom. In the second Te site, Te is bonded in a distorted water-like geometry to one Cs1+, one As2-, and one Te atom. The Te–Te bond length is 2.81 Å. In the third Te site, Te is bonded in a 2-coordinate geometry to two equivalent Cs1+ and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHg2 by Materials Project

CsHg2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent Hg atoms. There are a spread of Cs–Hg bond distances ranging from 3.90–4.22 Å. Hg is bonded in a 10-coordinate geometry to six equivalent Cs and four equivalent Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.20–3.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTmCl3 by Materials Project

CsTmCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent 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 TmCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. Tm is bonded to six equivalent Cl atoms to form TmCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.66 Å. Cl is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3BiSe3 by Materials Project

Cs3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.62 Å) and three longer (3.83 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are three shorter (3.63 Å) and three longer (3.81 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are three shorter (3.90 Å) and three longer (4.03 Å) Cs–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six Cs1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing SeCs6Bi pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Zr(Si2O5)3 by Materials Project

Cs2ZrSi6O15 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 1-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.60 Å. In the second 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 3.11–3.69 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.64 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.11 Å) and four longer (2.14 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Zr4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMo3Br3Cl4 by Materials Project

CsMo3Br3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Br1- atoms to form distorted CsBr6 octahedra that share corners with six equivalent CsBr6Cl6 cuboctahedra and corners with six MoBrCl4 square pyramids. All Cs–Br bond lengths are 3.72 Å. In the second Cs1+ site, Cs1+ is bonded to six Br1- and six Cl1- atoms to form distorted CsBr6Cl6 cuboctahedra that share corners with six equivalent CsBr6 octahedra, corners with six MoBrCl4 square pyramids, and faces with six MoBrCl4 square pyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are three shorter (3.91 Å) and three longer (4.21 Å) Cs–Br bond lengths. There are three shorter (3.85 Å) and three longer (3.97 Å) Cs–Cl bond lengths. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form MoBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four MoBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. The Mo–Br bond length is 2.61 Å. There are a spread of Mo–Cl bond distances ranging from 2.49–2.51 Å. In the second Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form MoBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four MoBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 64°. The Mo–Br bond length is 2.61 Å. There are a spread of Mo–Cl bond distances ranging from 2.49–2.51 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSi2SbO7 by Materials Project

CsSi2SbO7 crystallizes in the orthorhombic Pna2_1 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 3.12–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.48 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.59 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. All Si–O bond lengths are 1.63 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Si4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Si4+ and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsW3Br3Cl4 by Materials Project

CsW3Br3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Br1- atoms to form distorted CsBr6 octahedra that share corners with six equivalent CsBr6Cl6 cuboctahedra and corners with six WBrCl4 square pyramids. There are three shorter (3.73 Å) and three longer (3.74 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to six Br1- and six Cl1- atoms to form distorted CsBr6Cl6 cuboctahedra that share corners with six equivalent CsBr6 octahedra, corners with six WBrCl4 square pyramids, and faces with six WBrCl4 square pyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are three shorter (3.92 Å) and three longer (4.23 Å) Cs–Br bond lengths. There are three shorter (3.84 Å) and three longer (3.99 Å) Cs–Cl bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to one Br1- and four Cl1- atoms to form WBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four WBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 64°. The W–Br bond length is 2.61 Å. There are a spread of W–Cl bond distances ranging from 2.51–2.53 Å. In the second W2+ site, W2+ is bonded to one Br1- and four Cl1- atoms to form WBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four WBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. The W–Br bond length is 2.61 Å. There are a spread of W–Cl bond distances ranging from 2.51–2.53 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one W2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 9-coordinate geometry to three equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LaCl6 by Materials Project

Cs3LaCl6 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 3.49–4.10 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 3.42–3.89 Å. In the third 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 3.67–4.18 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–2.81 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.78 Å) and four longer (2.82 Å) La–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and one La3+ atom to form distorted face-sharing ClCs4La square pyramids. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3NdCl6 by Materials Project

Cs3NdCl6 crystallizes in the orthorhombic Pbcm 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 3.44–3.85 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 3.65–4.07 Å. In the third 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 3.46–3.95 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.75–2.77 Å. In the second Nd3+ site, Nd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.73 Å) and four longer (2.76 Å) Nd–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and one Nd3+ atom to form distorted face-sharing ClCs4Nd square pyramids. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Nd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Nd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3GeAsSe5 by Materials Project

Cs3GeAsSe5 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 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.25 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 3.65–4.20 Å. In the third Cs1+ site, Cs1+ is bonded to seven Se2- atoms to form distorted CsSe7 pentagonal bipyramids that share corners with two equivalent GeSe4 tetrahedra, edges with two equivalent CsSe7 pentagonal bipyramids, and edges with two equivalent GeSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.66–3.94 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent CsSe7 pentagonal bipyramids and edges with two equivalent CsSe7 pentagonal bipyramids. There are two shorter (2.33 Å) and two longer (2.48 Å) Ge–Se bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.52 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Ge4+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+, one Ge4+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cs1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7Np3(Cl2O)6 by Materials Project

Cs7Np3(OCl2)6 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- and six equivalent Cl1- atoms. All Cs–O bond lengths are 3.24 Å. There are three shorter (3.79 Å) and three longer (3.88 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to eight equivalent Cl1- atoms to form distorted corner-sharing CsCl8 hexagonal bipyramids. There are four shorter (3.61 Å) and four longer (3.64 Å) Cs–Cl bond lengths. Np+5.67+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Np–O bond lengths are 1.81 Å. All Np–Cl bond lengths are 2.70 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Np+5.67+ atom. Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Np+5.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiCl4 by Materials Project

Cs3LiCl4 crystallizes in the triclinic P1 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 Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.73 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.79 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.73 Å. Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.38–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Li1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3NaLi2(BO3)2 by Materials Project

Cs3NaLi2(BO3)2 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 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.27 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 2.97–3.41 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.63 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.40 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Na1+, one Li1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Na1+, one Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Na1+, one Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Na1+, one Li1+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TeO3 by Materials Project

Cs2TeO3 is Krennerite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent O2- atoms to form distorted face-sharing CsO6 octahedra. All Cs–O bond lengths are 3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.33 Å) and three longer (3.44 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent O2- atoms to form face-sharing CsO6 octahedra. All Cs–O bond lengths are 2.99 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Te–O bond lengths are 1.88 Å. O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Te22 by Materials Project

Cs3Te22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.12–4.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.10–4.39 Å. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–3.97 Å. There are twenty-two inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.98–3.46 Å. In the second Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the third Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.50 Å. In the fourth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fifth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.45 Å. In the sixth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. There are one shorter (2.81 Å) and one longer (2.85 Å) Te–Te bond lengths. In the seventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the eighth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.82–3.49 Å. In the ninth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.98–3.48 Å. In the tenth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.52 Å. In the eleventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.83 Å) and one longer (3.46 Å) Te–Te bond lengths. In the twelfth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.86 Å) and one longer (3.43 Å) Te–Te bond lengths. In the thirteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fourteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the fifteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the sixteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are one shorter (3.00 Å) and one longer (3.07 Å) Te–Te bond lengths. In the seventeenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the eighteenth Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms. The Te–Te bond length is 3.12 Å. In the nineteenth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms. In the twentieth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. In the twenty-first Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms. In the twenty-second Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and two Te+0.14- atoms.

36 MATERIALS SCIENCE↗