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DOE OSTI2020

Materials Data on Cs3LiF4 by Materials Project

Cs3LiF4 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 to seven F1- atoms to form distorted CsF7 pentagonal bipyramids that share a cornercorner with one CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with three equivalent LiF4 tetrahedra, edges with five equivalent CsF6 octahedra, edges with four CsF7 pentagonal bipyramids, edges with two equivalent LiF4 tetrahedra, and faces with two equivalent CsF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cs–F bond distances ranging from 2.95–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with two equivalent CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with three equivalent LiF4 tetrahedra, edges with three equivalent CsF6 octahedra, and edges with eight CsF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–F bond distances ranging from 3.05–3.32 Å. In the third Cs1+ site, Cs1+ is bonded to seven F1- atoms to form distorted CsF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with two equivalent LiF4 tetrahedra, edges with three equivalent CsF6 octahedra, edges with five CsF7 pentagonal bipyramids, edges with three equivalent LiF4 tetrahedra, and faces with two equivalent CsF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Cs–F bond distances ranging from 2.97–3.13 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent CsF6 octahedra, corners with five CsF7 pentagonal bipyramids, edges with five CsF7 pentagonal bipyramids, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–82°. There are a spread of Li–F bond distances ranging from 1.91–1.95 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Li1+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNO3 by Materials Project

CsNO3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.38 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.31 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.57 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaTiF6 by Materials Project

Cs2NaTiF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cs–F bond distances ranging from 3.12–3.21 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve CsF12 cuboctahedra, faces with six CsF12 cuboctahedra, faces with four NaF6 octahedra, and faces with four TiF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.16–3.22 Å. In the third Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent TiF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cs–F bond distances ranging from 3.17–3.39 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent TiF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one TiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.30 Å) and three longer (2.41 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Na–F bond lengths are 2.43 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NaF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ti–F bond lengths. In the second Ti3+ site, Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Ti–F bond lengths are 2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ti3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ti3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SbO3 by Materials Project

Cs3SbO3 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 O2- atoms. There are three shorter (3.15 Å) and three longer (3.26 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.89 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.13 Å) and three longer (3.30 Å) Cs–O bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.97 Å. O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ta5O14 by Materials Project

Cs3Ta5O14 crystallizes in the orthorhombic Pbam 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 3.27–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.55 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.79–3.44 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Ta–O bond distances ranging from 1.90–2.20 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–O bond distances ranging from 1.94–2.27 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five TaO6 octahedra and an edgeedge with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ta–O bond distances ranging from 1.85–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGdO3 by Materials Project

CsGdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent GdO6 octahedra. All Cs–O bond lengths are 3.21 Å. Gd is bonded to six equivalent O atoms to form GdO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.27 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReCl4 by Materials Project

CsReCl4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.95 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.99 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.33–2.61 Å. In the second Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.33–2.61 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Re3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two Re3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb(MnCl3)2 by Materials Project

RbCsMn2Cl6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with two equivalent RbCl12 cuboctahedra, corners with four equivalent CsCl12 cuboctahedra, corners with six MnCl6 octahedra, faces with four CsCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with six MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.67–3.78 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are six shorter (3.70 Å) and six longer (3.72 Å) Cs–Cl bond lengths. There are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent MnCl6 octahedra, faces with eight RbCl12 cuboctahedra, and faces with six equivalent MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (3.63 Å) and six longer (3.76 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with eight equivalent RbCl12 cuboctahedra, faces with two equivalent RbCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.64–3.69 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share a cornercorner with one RbCl12 cuboctahedra, corners with two equivalent CsCl12 cuboctahedra, corners with three MnCl6 octahedra, faces with three CsCl12 cuboctahedra, faces with four RbCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–Cl bond distances ranging from 2.54–2.56 Å. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with three equivalent RbCl12 cuboctahedra, faces with four CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.55 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Rb1+, and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. The Cl–Cs bond length is 3.70 Å. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cs1+, one Rb1+, and two equivalent Mn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. Both Cl–Rb bond lengths are 3.69 Å. Both Cl–Mn bond lengths are 2.54 Å. In the fifth Cl1- site, Cl1- is bonded in a distorted linear geometry to three Cs1+, one Rb1+, and two Mn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. Both Cl–Mn bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiI4 by Materials Project

Cs3LiI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six I1- atoms to form distorted CsI6 pentagonal pyramids that share corners with four equivalent CsI6 octahedra, corners with four equivalent LiI4 tetrahedra, edges with two equivalent CsI6 octahedra, and faces with two equivalent CsI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cs–I bond distances ranging from 3.88–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent I1- atoms. There are four shorter (3.83 Å) and two longer (3.98 Å) Cs–I bond lengths. In the third Cs1+ site, Cs1+ is bonded to six I1- atoms to form CsI6 octahedra that share corners with four equivalent CsI6 octahedra, corners with four equivalent CsI6 pentagonal pyramids, corners with four equivalent LiI4 tetrahedra, edges with two equivalent CsI6 octahedra, edges with two equivalent CsI6 pentagonal pyramids, and faces with two equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cs–I bond distances ranging from 3.85–4.00 Å. Li1+ is bonded to four I1- atoms to form LiI4 tetrahedra that share corners with four equivalent CsI6 octahedra, corners with four equivalent CsI6 pentagonal pyramids, and corners with two equivalent LiI4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are two shorter (2.87 Å) and two longer (2.89 Å) Li–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to six Cs1+ atoms to form distorted ICs6 pentagonal pyramids that share corners with four equivalent ICs5Li octahedra, corners with four equivalent ICs6 pentagonal pyramids, edges with two equivalent ICs5Li octahedra, edges with two equivalent ICs6 pentagonal pyramids, and faces with two equivalent ICs6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. In the second I1- site, I1- is bonded to five Cs1+ and one Li1+ atom to form distorted ICs5Li octahedra that share corners with eight equivalent ICs5Li octahedra, corners with two equivalent ICs6 pentagonal pyramids, edges with four equivalent ICs5Li octahedra, an edgeedge with one ICs6 pentagonal pyramid, and faces with two equivalent ICs5Li octahedra. The corner-sharing octahedra tilt angles range from 43–52°. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Au2Br11 by Materials Project

Cs3Au2Br11 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 11-coordinate geometry to eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.23 Å. There are two inequivalent Au4+ sites. In the first Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. In the second Au4+ site, Au4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and one Br1- atom. The Br–Br bond length is 2.58 Å. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Cs1+ and one Br1- atom. The Br–Br bond length is 2.59 Å. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one Au4+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Cs1+ and one Au4+ atom. In the seventh Br1- site, Br1- is bonded to three Cs1+ and one Au4+ atom to form distorted edge-sharing BrCs3Au tetrahedra. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Au4+ atom. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Au4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Cs1+ and one Au4+ atom. In the eleventh Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3BiCl6 by Materials Project

Cs3BiCl6 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 3.47–3.84 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 3.68–4.03 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 3.45–3.80 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–2.76 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.74 Å) and four longer (2.75 Å) Bi–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 Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded to four Cs1+ and one Bi3+ atom to form distorted face-sharing ClCs4Bi square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3P7Pb2O21 by Materials Project

Cs3Pb2P7O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.49 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.61 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 3.08–3.60 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.55–2.76 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.50–2.77 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pb2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pb2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Nd(PS4)2 by Materials Project

Cs3Nd(PS4)2 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 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.22 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.91–3.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Nd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAlF4 by Materials Project

CsAlF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.44 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.65 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Al–F bond distances ranging from 1.77–1.92 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Al–F bond distances ranging from 1.77–1.93 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There is four shorter (1.81 Å) and two longer (1.84 Å) Al–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Al3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sm(PS4)2 by Materials Project

Cs3Sm(PS4)2 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 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–4.19 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Sm3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Sm3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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↗
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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.

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