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DOE OSTI2020

Materials Data on Cs3Bi2I9 by Materials Project

Cs3Bi2I9 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 CsI12 cuboctahedra that share corners with nine CsI12 cuboctahedra, corners with three equivalent BiI6 octahedra, faces with seven CsI12 cuboctahedra, and faces with four equivalent BiI6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–I bond distances ranging from 4.32–4.49 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 BiI6 octahedra. There are six shorter (4.32 Å) and six longer (4.44 Å) Cs–I bond lengths. Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with three equivalent CsI12 cuboctahedra, faces with seven CsI12 cuboctahedra, and a faceface with one BiI6 octahedra. There are three shorter (2.98 Å) and three longer (3.25 Å) Bi–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms.

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Materials Data on CsHO by Materials Project

CsOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four equivalent H1+ and five equivalent O2- atoms. There are two shorter (3.03 Å) and two longer (3.25 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.00–3.25 Å. H1+ is bonded in a single-bond geometry to four equivalent Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a single-bond geometry to five equivalent Cs1+ and one H1+ atom.

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Materials Data on CsZnAgC4(SN)4 by Materials Project

CsAgZnC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two N3- and five S2- atoms. There are one shorter (3.46 Å) and one longer (3.78 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.57–4.09 Å. Ag1+ is bonded to five S2- atoms to form corner-sharing AgS5 trigonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.58–3.16 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.96–2.00 Å. There are four inequivalent C4+ sites. In the first 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 1.63 Å. In the second 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 1.63 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 1.19 Å. The C–S bond length is 1.62 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cs1+, one Zn2+, and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cs1+, one Zn2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Ag1+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom.

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Materials Data on Cs3CeF6 by Materials Project

Cs3CeF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent CeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent CeF6 octahedra. All Cs–F bond lengths are 3.65 Å. Ce3+ is bonded to six equivalent F1- atoms to form CeF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–F bond lengths are 2.31 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one Ce3+ atom.

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Materials Data on CsAl(H2N)4 by Materials Project

CsAl(NH2)4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four equivalent N3- and eight H1+ atoms. All Cs–N bond lengths are 3.35 Å. There are four shorter (3.21 Å) and four longer (3.33 Å) Cs–H bond lengths. Al3+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Al–N bond lengths are 1.87 Å. N3- is bonded in a 3-coordinate geometry to one Cs1+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.02 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 N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.

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Materials Data on Cs3Fe2Cl9 by Materials Project

Cs3Fe2Cl9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent FeCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.65–3.74 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 FeCl6 octahedra. There are six shorter (3.63 Å) and six longer (3.68 Å) Cs–Cl bond lengths. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent FeCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.29 Å) and three longer (2.70 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted face and corner-sharing ClCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on CsSO2F by Materials Project

CsSO2F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.37 Å. There are a spread of Cs–F bond distances ranging from 3.31–3.62 Å. S4+ is bonded in a trigonal non-coplanar geometry to two equivalent O2- and one F1- atom. Both S–O bond lengths are 1.48 Å. The S–F bond length is 1.81 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S4+ atom. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one S4+ atom.

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Materials Data on Cs2SiSe4 by Materials Project

Cs2SiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–3.96 Å. Si4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Si–Se bond distances ranging from 2.22–2.35 Å. There are three inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the third Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsTbZnTe3 by Materials Project

CsTbZnTe3 crystallizes in the triclinic P1 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 Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.24 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four ZnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (3.11 Å) and two longer (3.12 Å) Tb–Te bond lengths. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four ZnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Tb–Te bond distances ranging from 3.11–3.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four TbTe6 octahedra. There are a spread of Zn–Te bond distances ranging from 2.66–2.78 Å. In the second Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four TbTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.78 Å) Zn–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Tb3+, and two equivalent Zn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Tb3+, and two equivalent Zn2+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom.

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Materials Data on Cs2AgBr3 by Materials Project

Cs2AgBr3 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 to seven Br1- atoms to form distorted CsBr7 pentagonal bipyramids that share corners with six CsBr7 pentagonal bipyramids, a cornercorner with one AgBr4 tetrahedra, edges with ten CsBr7 pentagonal bipyramids, and edges with four equivalent AgBr4 tetrahedra. There are a spread of Cs–Br bond distances ranging from 3.69–3.76 Å. In the second Cs1+ site, Cs1+ is bonded to seven Br1- atoms to form distorted CsBr7 pentagonal bipyramids that share corners with four equivalent CsBr7 pentagonal bipyramids, corners with three equivalent AgBr4 tetrahedra, edges with eight CsBr7 pentagonal bipyramids, edges with three equivalent AgBr4 tetrahedra, and faces with two equivalent CsBr7 pentagonal bipyramids. There are a spread of Cs–Br bond distances ranging from 3.71–3.79 Å. Ag1+ is bonded to four Br1- atoms to form AgBr4 tetrahedra that share corners with four CsBr7 pentagonal bipyramids, corners with two equivalent AgBr4 tetrahedra, and edges with seven CsBr7 pentagonal bipyramids. There are a spread of Ag–Br bond distances ranging from 2.71–2.80 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Cs1+ and one Ag1+ atom to form distorted BrCs5Ag octahedra that share corners with thirteen BrCs4Ag2 octahedra, edges with seven BrCs5Ag octahedra, and faces with two BrCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Ag1+ atoms to form a mixture of distorted edge, corner, and face-sharing BrCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. In the third Br1- site, Br1- is bonded to five Cs1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs5Ag octahedra. The corner-sharing octahedra tilt angles range from 15–56°.

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Materials Data on CsNb2PS10 by Materials Project

CsNb2PS10 crystallizes in the monoclinic Pc 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 S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.64–3.96 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.15 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.67 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.11 Å. In the second P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.11 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.04 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fifth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Cs1+, one Nb5+, and one P5+ atom. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the eleventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.06 Å. In the twelfth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.06 Å. In the thirteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the fifteenth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the sixteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the seventeenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the nineteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom.

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Materials Data on CsHO by Materials Project

CsOH crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to three equivalent H1+ and five equivalent O2- atoms. There are a spread of Cs–H bond distances ranging from 2.75–3.11 Å. There are a spread of Cs–O bond distances ranging from 3.08–3.24 Å. H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to five equivalent Cs1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3H5Pt by Materials Project

Cs3PtH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H+0.20- atoms. Both Cs–H bond lengths are 3.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H+0.20- atoms. There are a spread of Cs–H bond distances ranging from 3.06–3.20 Å. Pt2- is bonded in a square co-planar geometry to four equivalent H+0.20- atoms. All Pt–H bond lengths are 1.66 Å. There are two inequivalent H+0.20- sites. In the first H+0.20- site, H+0.20- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. In the second H+0.20- site, H+0.20- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cs1+ and one Pt2- atom.

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Materials Data on Cs3H5Pd by Materials Project

Cs3PdH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.05–3.23 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. In the second H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent Cs1+ and one Pd2+ atom.

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Materials Data on Cs2Co(PO3)4 by Materials Project

Cs2Co(PO3)4 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 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.55 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.10–2.15 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.51 Å) and two longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsLi2(H2N)3 by Materials Project

CsLi2N3H4H2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four hydrogen molecules and two CsLi2N3H4 ribbons oriented in the (0, 0, 1) direction. In each CsLi2N3H4 ribbon, Cs1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Cs–N bond lengths are 2.98 Å. Both Cs–H bond lengths are 2.97 Å. Li1+ is bonded in a 2-coordinate geometry to four N3- atoms. There are two shorter (1.99 Å) and two longer (2.17 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent N3- atoms. Both N–N bond lengths are 1.33 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Li1+, and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Cs1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ZnH5 by Materials Project

Cs3ZnH5 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 H1- atoms. There are two shorter (3.10 Å) and six longer (3.25 Å) Cs–H bond lengths. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.07 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Zn–H bond lengths are 1.68 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Zn2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3MnH5 by Materials Project

Cs3MnH5 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 linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.09–3.35 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.78 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.

36 MATERIALS SCIENCE↗