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DOE OSTI2020

Materials Data on Cs4UC3O11 by Materials Project

Cs4UC3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.45 Å. In the second 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 3.08–3.49 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one U6+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one U6+, and one C4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Np(SO5)2 by Materials Project

Cs2Np(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.54 Å. In the second 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 3.16–3.70 Å. Np6+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.80–2.54 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NpO7 pentagonal bipyramids. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Np6+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Np6+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Np6+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Np6+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one Np6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Np6+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Np6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsSb by Materials Project

CsSb is Magnesium tetraboride-like structured and 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 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.84–4.05 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms.

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Materials Data on Cs3BAs2 by Materials Project

Cs3BAs2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cs3BAs2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.70 Å) and one longer (4.00 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are two shorter (3.84 Å) and two longer (3.86 Å) Cs–As bond lengths. B3+ is bonded in a linear geometry to two equivalent As3- atoms. Both B–As bond lengths are 1.89 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsTeAu by Materials Project

CsAuTe crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to four equivalent Au1+ and six equivalent Te2- atoms. All Cs–Au bond lengths are 3.83 Å. There are two shorter (4.15 Å) and four longer (4.21 Å) Cs–Te bond lengths. Au1+ is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Te2- atoms. Both Au–Te bond lengths are 2.64 Å. Te2- is bonded in a 2-coordinate geometry to six equivalent Cs1+ and two equivalent Au1+ atoms.

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Materials Data on Cs2Te by Materials Project

Cs2Te is Cotunnite structured and 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 5-coordinate geometry to five equivalent Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.95–4.44 Å. In the second Cs1+ site, Cs1+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing CsTe4 tetrahedra. There are a spread of Cs–Te bond distances ranging from 3.78–3.87 Å. Te2- is bonded in a 9-coordinate geometry to nine Cs1+ atoms.

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Materials Data on Cs4SiTe4 by Materials Project

Cs4SiTe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted CsTe6 octahedra that share corners with six CsTe6 octahedra, corners with three SiTe4 tetrahedra, edges with twelve CsTe6 octahedra, and a faceface with one SiTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Cs–Te bond distances ranging from 3.90–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted CsTe6 octahedra that share corners with six equivalent CsTe6 octahedra, corners with three equivalent SiTe4 tetrahedra, edges with twelve CsTe6 octahedra, and a faceface with one SiTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are three shorter (3.96 Å) and three longer (4.03 Å) Cs–Te bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with twelve CsTe6 octahedra and faces with four equivalent CsTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. All Si–Te bond lengths are 2.56 Å. In the second Si4+ site, Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with twelve equivalent CsTe6 octahedra and faces with four equivalent CsTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Si–Te bond lengths are 2.55 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsAuSe by Materials Project

CsAuSe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two equivalent Au1+ and five equivalent Se2- atoms. Both Cs–Au bond lengths are 3.71 Å. There are a spread of Cs–Se bond distances ranging from 3.72–3.93 Å. Au1+ is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and two equivalent Se2- atoms. Both Au–Se bond lengths are 2.46 Å. Se2- is bonded to five equivalent Cs1+ and two equivalent Au1+ atoms to form a mixture of corner and edge-sharing SeCs5Au2 pentagonal bipyramids.

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Materials Data on Cs3Sb2Br9 by Materials Project

Cs3Sb2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent SbBr6 octahedra. There are three shorter (3.97 Å) and nine longer (4.07 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent SbBr6 octahedra. There are six shorter (4.07 Å) and six longer (4.13 Å) Cs–Br bond lengths. Sb3+ is bonded to six Br1- atoms to form SbBr6 octahedra that share corners with three equivalent SbBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.69 Å) and three longer (2.99 Å) Sb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2ZnN12 by Materials Project

Cs2ZnN12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.21–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.61 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two Cs1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the third N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Cs1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted see-saw-like geometry to three Cs1+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.21 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Zn2+, and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.20 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Cs1+, one Zn2+, and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Zn2+, and one N+0.33- atom.

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Materials Data on CsK2Sb by Materials Project

K2CsSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent K1+ and six equivalent Sb3- atoms. All Cs–K bond lengths are 3.79 Å. All Cs–Sb bond lengths are 4.38 Å. K1+ is bonded in a distorted body-centered cubic geometry to four equivalent Cs1+ and four equivalent Sb3- atoms. All K–Sb bond lengths are 3.79 Å. Sb3- is bonded in a distorted body-centered cubic geometry to six equivalent Cs1+ and eight equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Te10Mo9 by Materials Project

Cs2Mo9Te10 crystallizes in the trigonal R-3 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 ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.13 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.79–2.90 Å. In the second Mo2+ site, Mo2+ is bonded to five Te2- atoms to form a mixture of edge and corner-sharing MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.93 Å. In the third Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo2+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo2+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo2+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo2+ atoms.

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Materials Data on CsCa2Nb3O10 by Materials Project

CsCa2Nb3O10 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 distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.38 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.04 Å. In the third Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.91 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.63 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.47 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.49 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the second O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two equivalent Nb5+ atoms to form distorted edge-sharing OCa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Ca2+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3Te17Mo15 by Materials Project

Cs3Mo15Te17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.09 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.79–2.89 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.92 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo+2.07+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.07+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo+2.07+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.07+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsNa5(WN3)2 by Materials Project

CsNa5(WN3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.13–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (3.06 Å) and one longer (3.27 Å) Cs–N bond lengths. There are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.43–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.49–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.55–2.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–3.12 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.74 Å. In the sixth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.42–2.55 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.88 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.82 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.53–2.94 Å. In the tenth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.47–2.51 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra and corners with four NaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, four Na1+, and one W6+ atom. In the second N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form distorted corner-sharing NNa4W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third N3- site, N3- is bonded in a 5-coordinate geometry to one Cs1+, three Na1+, and one W6+ atom. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to one Cs1+, five Na1+, and one W6+ atom. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the sixth N3- site, N3- is bonded in a 7-coordinate geometry to one Cs1+, five Na1+, and one W6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, three Na1+, and two W6+ atoms. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to one Cs1+, three Na1+, and two W6+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to one Cs1+, three Na1+, and one W6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the eleventh N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form corner-sharing NNa4W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom.

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DOE OSTI2020

Materials Data on CsAsSe2 by Materials Project

CsAsSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.23 Å. In the second 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 3.79–4.04 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.52 Å. In the second As3+ site, 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 2.35–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two As3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cu2Cl5 by Materials Project

Cs3Cu2Cl5 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.91 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 3.43–3.82 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are one shorter (2.23 Å) and two longer (2.26 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.24–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cu2Br5 by Materials Project

Cs3Cu2Br5 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 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.71–4.19 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Br1- atoms. There are one shorter (2.36 Å) and two longer (2.40 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.39–2.69 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗