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DOE OSTI2020

Materials Data on Cs3Ti2Cl9 by Materials Project

Cs3Ti2Cl9 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 nine CsCl12 cuboctahedra, corners with three equivalent TiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent TiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–Cl bond distances ranging from 3.68–3.93 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent TiCl6 octahedra. There are six shorter (3.67 Å) and six longer (3.77 Å) Cs–Cl bond lengths. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one TiCl6 octahedra. There are three shorter (2.37 Å) and three longer (2.52 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti3+ atom.

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Materials Data on Cs3ZnCl5 by Materials Project

Cs3ZnCl5 crystallizes in the tetragonal I4/mcm 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 3.50–3.70 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are two shorter (3.69 Å) and eight longer (3.89 Å) Cs–Cl bond lengths. Zn2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Zn–Cl bond lengths are 2.29 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded to six Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.

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Materials Data on Cs2ZnFe(CN)6 by Materials Project

FeCs2Zn(CN)6 crystallizes in the cubic P4_232 space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Zn(CN)6 framework. In the Cs2Zn(CN)6 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve CsN12 cuboctahedra, faces with six CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. There are a spread of Cs–N bond distances ranging from 3.71–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. All Cs–N bond lengths are 3.73 Å. Zn2+ is bonded to six equivalent N3- atoms to form ZnN6 octahedra that share faces with eight CsN12 cuboctahedra. All Zn–N bond lengths are 2.16 Å. C+1.83+ 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 linear geometry to four Cs1+, one Zn2+, and one C+1.83+ atom.

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Materials Data on Cs3Li2Cl5 by Materials Project

Cs3Li2Cl5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.73 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.58–3.71 Å. Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.36–2.44 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the third Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Cs1+ atoms.

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Materials Data on CsSiTe3 by Materials Project

CsSiTe3 crystallizes in the monoclinic Cc 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 Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Te+1.67- atoms to form corner-sharing SiTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.46–2.60 Å. In the second Si4+ site, Si4+ is bonded to four Te+1.67- atoms to form corner-sharing SiTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.50–2.57 Å. There are six inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Si4+ atoms. In the second Te+1.67- site, Te+1.67- is bonded in a 4-coordinate geometry to two Cs1+, one Si4+, and one Te+1.67- atom. The Te–Te bond length is 2.91 Å. In the third Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to four Cs1+ and one Si4+ atom. In the fourth Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to two Cs1+, one Si4+, and one Te+1.67- atom. In the fifth Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to four Cs1+ and one Si4+ atom. In the sixth Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms.

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Materials Data on Cs2LiCl3 by Materials Project

Cs2LiCl3 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 in a body-centered cubic geometry to eight equivalent Cl1- atoms. There are four shorter (3.52 Å) and four longer (3.62 Å) Cs–Cl bond lengths. 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 3.53–3.98 Å. Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.49 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom.

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Materials Data on Cs3Tb10C4Cl21 by Materials Project

Cs3Tb10C4Cl21 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 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.41–4.00 Å. There are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to two C3- and five Cl1- atoms to form distorted TbC2Cl5 pentagonal bipyramids that share corners with two TbCCl5 octahedra, edges with two TbCCl5 octahedra, and a faceface with one TbC2Cl5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–49°. There are one shorter (2.49 Å) and one longer (2.56 Å) Tb–C bond lengths. There are a spread of Tb–Cl bond distances ranging from 2.70–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to two C3- and five Cl1- atoms to form distorted TbC2Cl5 pentagonal bipyramids that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, edges with two TbCCl5 octahedra, and a faceface with one TbC2Cl5 pentagonal bipyramid. There are one shorter (2.46 Å) and one longer (2.53 Å) Tb–C bond lengths. There are a spread of Tb–Cl bond distances ranging from 2.66–2.83 Å. In the third Tb3+ site, Tb3+ is bonded to one C3- and five Cl1- atoms to form TbCCl5 octahedra that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, an edgeedge with one TbCCl5 octahedra, and edges with two TbC2Cl5 pentagonal bipyramids. The Tb–C bond length is 2.20 Å. There are a spread of Tb–Cl bond distances ranging from 2.67–3.03 Å. In the fourth Tb3+ site, Tb3+ is bonded to one C3- and five Cl1- atoms to form TbCCl5 octahedra that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, an edgeedge with one TbCCl5 octahedra, and edges with two TbC2Cl5 pentagonal bipyramids. The Tb–C bond length is 2.24 Å. There are a spread of Tb–Cl bond distances ranging from 2.65–2.82 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to four C3- and four Cl1- atoms. There are a spread of Tb–C bond distances ranging from 2.49–2.66 Å. There are a spread of Tb–Cl bond distances ranging from 2.78–3.16 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cs1+ and two Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Tb3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Tb3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Tb3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Tb3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Tb3+ atoms.

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Materials Data on Cs2LiInCl6 by Materials Project

Cs2LiInCl6 is (Cubic) Perovskite-derived structured and 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent LiCl6 octahedra, faces with seven CsCl12 cuboctahedra, faces with three equivalent LiCl6 octahedra, and faces with four InCl6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–Cl bond distances ranging from 3.74–3.82 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent InCl6 octahedra, faces with seven CsCl12 cuboctahedra, faces with three equivalent InCl6 octahedra, and faces with four equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Cs–Cl bond distances ranging from 3.74–3.80 Å. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent InCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one InCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.62 Å) and three longer (2.67 Å) Li–Cl bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All In–Cl bond lengths are 2.56 Å. In the second In3+ site, In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent LiCl6 octahedra. All In–Cl bond lengths are 2.55 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Li1+, and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+, one Li1+, and one In3+ atom.

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Materials Data on Cs3Mo2I9 by Materials Project

Cs3Mo2I9 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 I1- atoms to form distorted CsI12 cuboctahedra that share corners with nine CsI12 cuboctahedra, corners with three equivalent MoI6 octahedra, faces with seven CsI12 cuboctahedra, and faces with four equivalent MoI6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cs–I bond distances ranging from 4.01–4.53 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent MoI6 octahedra. There are six shorter (4.09 Å) and six longer (4.22 Å) Cs–I bond lengths. Mo3+ is bonded to six I1- atoms to form MoI6 octahedra that share corners with three equivalent CsI12 cuboctahedra, faces with seven CsI12 cuboctahedra, and a faceface with one MoI6 octahedra. There are three shorter (2.80 Å) and three longer (2.82 Å) Mo–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four Cs1+ and one Mo3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Cs1+ and two equivalent Mo3+ atoms.

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Materials Data on Cs2Al(NO3)5 by Materials Project

Cs2Al(NO3)5 crystallizes in the trigonal P3_121 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 thirteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.71 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 3.24–3.37 Å. Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–2.01 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 1.24–1.33 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 1.23–1.33 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are eight 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 two Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Al3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Cs1+, one Al3+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two 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.

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Materials Data on Cs2Ti(PO4)2 by Materials Project

Cs2Ti(PO4)2 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 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 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 3.05–3.77 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.01 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two equivalent P5+ atoms.

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Materials Data on CsRe(Cl2O)2 by Materials Project

CsRe(OCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one O2- and ten Cl1- atoms. The Cs–O bond length is 3.60 Å. There are a spread of Cs–Cl bond distances ranging from 3.58–4.07 Å. Re7+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.32–2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Re7+ atom.

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Materials Data on Cs2U(Br2O)2 by Materials Project

Cs2U(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. There are one shorter (3.30 Å) and one longer (3.47 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.70–4.13 Å. U6+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both U–O bond lengths are 1.81 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) U–Br bond lengths. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom.

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Materials Data on Cs2Ge2S5 by Materials Project

Cs2Ge2S5 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 S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.24 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.28 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.14–2.29 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to three Cs1+ and two Ge4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+ and two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Ge4+ atoms.

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Materials Data on Cs3SrCu2C7(SN)7 by Materials Project

Cs3SrCu2C7(NS)7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both Cs–N bond lengths are 3.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.75 Å) and four longer (4.03 Å) Cs–S bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.74–2.86 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Sr2+ and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one Cs1+, one Sr2+, and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Cu1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Cu1+, and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Cu1+, and one C4+ atom.

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DOE OSTI2020

Materials Data on Cs2I4O11 by Materials Project

Cs2O11I4 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 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.25–3.61 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 3.20–3.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.65 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.97–2.54 Å. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.98–2.47 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the fourth I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNaSi2O5 by Materials Project

CsNaSi2O5 crystallizes in the orthorhombic Pna2_1 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 three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.33 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.93 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Na1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LiNbS4 by Materials Project

Cs2LiNbS4 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 to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four equivalent CsS7 pentagonal bipyramids, a cornercorner with one NbS4 tetrahedra, corners with four equivalent LiS4 tetrahedra, edges with four equivalent CsS7 pentagonal bipyramids, and edges with three equivalent NbS4 tetrahedra. There are a spread of Cs–S bond distances ranging from 3.51–3.81 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 3.59–4.15 Å. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CsS7 pentagonal bipyramids, corners with two equivalent NbS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.49–2.54 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share a cornercorner with one CsS7 pentagonal bipyramid, corners with two equivalent LiS4 tetrahedra, edges with three equivalent CsS7 pentagonal bipyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Li1+, and one Nb5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+, two equivalent Li1+, and one Nb5+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SCs5Nb octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the fourth S2- site, S2- is bonded in a distorted linear geometry to four Cs1+, one Li1+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗