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DOE OSTI2020

Materials Data on Cs2Pd(IBr2)2 by Materials Project

Cs2Pd(IBr2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four equivalent I1- and eight equivalent Br1- atoms. All Cs–I bond lengths are 4.43 Å. All Cs–Br bond lengths are 3.88 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.13 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.88 Å. There are four shorter (3.94 Å) and four longer (3.99 Å) I–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsScP2(HO4)2 by Materials Project

CsScP2(HO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one H1+ and eleven O2- atoms. The Cs–H bond length is 3.19 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.66 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–46°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sc3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs4Mg3F10 by Materials Project

Cs4Mg3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.58 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 2.97–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–F bond distances ranging from 1.94–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form face-sharing MgF6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Mg–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third F1- site, F1- is bonded in a linear geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsTaPS6 by Materials Project

CsTaPS6 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 11-coordinate geometry to eleven S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.21–2.77 Å. In the second Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two PS4 tetrahedra and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.28–2.63 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share a cornercorner with one TaS7 pentagonal bipyramid and an edgeedge with one TaS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.09 Å. In the second P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share edges with two TaS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. There are twelve inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the second S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Cs1+, one Ta5+, and one P5+ atom. In the third S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Cs1+ and one Ta5+ atom. In the fourth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the fifth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Ta5+ and one S+1.83- atom. The S–S bond length is 2.09 Å. In the sixth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to one Cs1+, one Ta5+, and one P5+ atom. In the seventh S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to three Cs1+, one Ta5+, and one P5+ atom. In the eighth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to three Cs1+, one Ta5+, and one P5+ atom. In the ninth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom. In the tenth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Cs1+, one Ta5+, and one P5+ atom. In the eleventh S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Ta5+ and one S+1.83- atom. In the twelfth S+1.83- site, S+1.83- is bonded in a 1-coordinate geometry to two Cs1+ and two Ta5+ atoms.

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Materials Data on Cs2LiF3 by Materials Project

Cs2LiF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with two equivalent CsF8 hexagonal bipyramids, corners with two equivalent CsF6 octahedra, corners with two equivalent LiF4 tetrahedra, edges with five equivalent CsF8 hexagonal bipyramids, edges with six equivalent CsF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 2.92–3.10 Å. In the second Cs1+ site, Cs1+ is bonded to eight F1- atoms to form distorted CsF8 hexagonal bipyramids that share corners with six equivalent CsF8 hexagonal bipyramids, corners with two equivalent CsF6 octahedra, edges with two equivalent CsF8 hexagonal bipyramids, edges with five equivalent CsF6 octahedra, edges with six equivalent LiF4 tetrahedra, and faces with two equivalent CsF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 3.08–3.14 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent CsF6 octahedra, corners with four equivalent LiF4 tetrahedra, edges with six equivalent CsF8 hexagonal bipyramids, and an edgeedge with one CsF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (1.86 Å) and two longer (2.16 Å) Li–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the third 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 3°.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Al2As2O7 by Materials Project

Cs2Al2As2O7 crystallizes in the orthorhombic Imm2 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 O2- atoms. There are one shorter (3.12 Å) and four longer (3.18 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with four equivalent AlO4 tetrahedra, edges with two equivalent CsO8 hexagonal bipyramids, and edges with two equivalent AlO4 tetrahedra. There are four shorter (3.25 Å) and four longer (3.40 Å) Cs–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one CsO8 hexagonal bipyramid. There is one shorter (1.74 Å) and three longer (1.79 Å) Al–O bond length. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.80 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Al3+, and one As3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Al3+, and one As3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsFeF4 by Materials Project

CsFeF4 crystallizes in the tetragonal P4/nmm 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 equivalent F1- atoms. All Cs–F bond lengths are 3.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.36 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.90 Å) and four longer (2.01 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2Si3SnO9 by Materials Project

Cs2SnSi3O9 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 O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.29 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 3.10–3.59 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sn4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Sn4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sn4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sn4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sn4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsAgSb4S7 by Materials Project

CsAgSb4S7 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 12-coordinate geometry to twelve S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.78–3.92 Å. Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.35 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.15 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.95 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.05 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.96 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Ag1+, and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ag1+, and three Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Cs1+, two equivalent Ag1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ag1+, and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsCS(OF)3 by Materials Project

CsCS(OF)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one CsCS(OF)3 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.09–3.44 Å. The Cs–F bond length is 3.48 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2NaMnF6 by Materials Project

Cs2NaMnF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first 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 NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four MnF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cs–F bond distances ranging from 3.20–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent MnF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cs–F bond distances ranging from 3.22–3.36 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.28 Å) and three longer (2.42 Å) Na–F bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Mn–F bond lengths are 1.96 Å. In the second Mn3+ site, Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Mn–F bond lengths are 2.02 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaGaF6 by Materials Project

Cs2NaGaF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first 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 GaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent GaF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–F bond distances ranging from 3.18–3.40 Å. In the second 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 NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four GaF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cs–F bond distances ranging from 3.16–3.26 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one GaF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.31 Å) and three longer (2.40 Å) Na–F bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Ga–F bond lengths are 1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Ga–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsLi5(BO3)2 by Materials Project

CsLi5(BO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to four equivalent Li1+ and ten O2- atoms. There are two shorter (3.27 Å) and two longer (3.37 Å) Cs–Li bond lengths. There are a spread of Cs–O bond distances ranging from 3.26–3.79 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Cs1+ and four O2- atoms to form a mixture of distorted face, edge, and corner-sharing LiCs2O4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Li1+, and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsYSeCl2O3 by Materials Project

CsYSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.24 Å. There are a spread of Cs–Cl bond distances ranging from 3.43–3.97 Å. Y3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing YCl2O5 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.45 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Y–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Y3+, and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsFeF3 by Materials Project

CsFeF3 is (Cubic) Perovskite-like 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight FeF6 octahedra. There are six shorter (3.12 Å) and six longer (3.16 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent FeF6 octahedra, faces with seven CsF12 cuboctahedra, and faces with seven FeF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cs–F bond distances ranging from 3.08–3.17 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Fe–F bond lengths are 2.16 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent FeF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.13 Å) and three longer (2.14 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBC3NOF9 by Materials Project

CsBC3NOF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to two equivalent O2- and nine F1- atoms. There are one shorter (3.11 Å) and one longer (3.17 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.11–3.66 Å. B3+ is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.61 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. In the second C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the third C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. N3- is bonded in a 3-coordinate geometry to one B3+, one N3-, and one O2- atom. The N–N bond length is 1.31 Å. The N–O bond length is 1.29 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N3- atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3KRe6C6(S4N3)2 by Materials Project

Cs3KRe6C6(N3S4)2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. There are two shorter (3.16 Å) and two longer (3.75 Å) Cs–N bond lengths. There are two shorter (3.63 Å) and two longer (3.93 Å) Cs–S bond lengths. K1+ is bonded in a distorted octahedral geometry to six equivalent N3- atoms. All K–N bond lengths are 2.99 Å. Re+3.67+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C+1.33+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Re+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Nb2Si8O23 by Materials Project

Cs4Nb2Si8O23 crystallizes in the triclinic P-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 twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.74 Å. In the second 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 3.04–3.56 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.79–2.23 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. 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 NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Nb5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Nb5+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Nb5+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 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 two Cs1+, one Nb5+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗