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DOE OSTI2020

Materials Data on Cs2UC2S2(NO2)4 by Materials Project

Cs2UC2S2(NO2)4 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 four equivalent S2- and six O2- atoms. There are two shorter (3.67 Å) and two longer (3.77 Å) Cs–S bond lengths. There are a spread of Cs–O bond distances ranging from 3.24–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to two equivalent S2- and seven O2- atoms. Both Cs–S bond lengths are 4.02 Å. There are a spread of Cs–O bond distances ranging from 3.28–3.73 Å. U6+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) U–O bond length. C4+ is bonded in a distorted linear geometry to one N1+ and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a 1-coordinate geometry to three Cs1+ and one C4+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re6(S4Cl3)2 by Materials Project

Cs3Re6(S4Cl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two S2- and five Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.70 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–4.04 Å. There are two shorter (3.54 Å) and two longer (3.55 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.17+ sites. In the first Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. In the second Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.44–2.46 Å. The Re–Cl bond length is 2.45 Å. In the third Re+3.17+ site, Re+3.17+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. All Re–S bond lengths are 2.41 Å. The Re–Cl bond length is 2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.17+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.17+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re+3.17+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.17+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SnTe3 by Materials Project

Cs3SnTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted edge-sharing CsTe6 pentagonal pyramids. There are a spread of Cs–Te bond distances ranging from 3.79–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–3.97 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.28 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.40 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Sn–Te bond distances ranging from 2.78–2.81 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sn3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sn3+ atom. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Cs1+ and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEuTa6Cl18 by Materials Project

CsEuTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.85 Å) and six longer (3.99 Å) Cs–Cl bond lengths. Eu is bonded to six equivalent Cl atoms to form EuCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Eu–Cl bond lengths are 2.88 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one EuCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.62 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Eu, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNaNbOF5 by Materials Project

CsNaNbOF5 crystallizes in the orthorhombic Pbcn 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 two equivalent O2- and ten F1- atoms. Both Cs–O bond lengths are 3.34 Å. There are a spread of Cs–F bond distances ranging from 3.02–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Cs–O bond lengths are 3.37 Å. There are a spread of Cs–F bond distances ranging from 3.11–3.58 Å. Na1+ is bonded to one O2- and five F1- atoms to form NaOF5 octahedra that share corners with four equivalent NbOF5 octahedra and an edgeedge with one NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. The Na–O bond length is 2.34 Å. There are a spread of Na–F bond distances ranging from 2.27–2.44 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with four equivalent NaOF5 octahedra and an edgeedge with one NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 1.99–2.15 Å. O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Nb5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Na1+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Dy21Te34Cl by Materials Project

Cs6Dy21Te34Cl 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 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 3.98–4.39 Å. The Cs–Cl bond length is 3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 4.03–4.42 Å. The Cs–Cl bond length is 3.63 Å. There are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form edge-sharing DyTe6 octahedra. There are a spread of Dy–Te bond distances ranging from 3.07–3.11 Å. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Dy–Te bond distances ranging from 2.98–3.16 Å. In the third Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Dy–Te bond distances ranging from 3.06–3.12 Å. In the fourth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Dy–Te bond distances ranging from 3.07–3.11 Å. In the fifth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Dy–Te bond distances ranging from 2.96–3.22 Å. In the sixth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Dy–Te bond distances ranging from 3.06–3.12 Å. In the seventh Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (3.08 Å) and four longer (3.09 Å) Dy–Te bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Dy–Te bond distances ranging from 3.04–3.12 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with four TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Dy3+ atoms. In the fifth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four TeCsDy4 trigonal bipyramids, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with three TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with five TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the ninth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with four TeCsDy4 trigonal bipyramids, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth Te2- site, Te2- is bonded to five Dy3+ atoms to form TeDy5 square pyramids that share corners with six TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with six TeCsDy4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty TeCsDy4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2S5O by Materials Project

Cs2S5O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cs2S5O sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one S and two equivalent O2- atoms. The Cs–S bond length is 3.55 Å. There are one shorter (3.07 Å) and one longer (3.28 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to two equivalent S and one O2- atom. Both Cs–S bond lengths are 3.58 Å. The Cs–O bond length is 3.37 Å. There are five inequivalent S sites. In the first S site, S is bonded in a single-bond geometry to one S and one O2- atom. The S–S bond length is 2.00 Å. The S–O bond length is 1.54 Å. In the second S site, S is bonded in a distorted bent 120 degrees geometry to two S atoms. The S–S bond length is 2.33 Å. In the third S site, S is bonded in a 3-coordinate geometry to one Cs1+ and two S atoms. The S–S bond length is 2.05 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.04 Å. In the fifth S site, S is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one S atom. O2- is bonded in a 1-coordinate geometry to three Cs1+ and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Re(ClO)3 by Materials Project

Cs2Re(OCl)3 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 12-coordinate geometry to three O2- and nine Cl1- atoms. There are one shorter (3.15 Å) and two longer (3.35 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to six O2- and five Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.67 Å. Re7+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. All Re–O bond lengths are 1.75 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Re7+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCa3 by Materials Project

CsCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms. There are eight shorter (4.04 Å) and six longer (4.66 Å) Cs–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Ca atoms. All Ca–Ca bond lengths are 4.04 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEu3 by Materials Project

CsEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (4.13 Å) and six longer (4.77 Å) Cs–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent Eu atoms. All Eu–Eu bond lengths are 4.13 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3W2N5 by Materials Project

Cs3W2N5 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.07–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.97–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.62 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.95 Å) and two longer (3.01 Å) Cs–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.94 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.93 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2K2B10O17 by Materials Project

Cs2K2B10O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.67 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.67 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.64 Å. There are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.19 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.22 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.20 Å. There are twenty inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.44 Å) and three longer (1.50 Å) B–O bond length. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.44 Å) and three longer (1.50 Å) B–O bond length. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the nineteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the twentieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one K1+, and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one K1+, and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one K1+, and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, two K1+, and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one K1+, and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one K1+, and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg14O15 by Materials Project

CsMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.80 Å) and two longer (2.93 Å) Cs–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.12 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the third Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with five MgO5 square pyramids, edges with three MgO6 octahedra, and edges with two equivalent HfO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.96–2.30 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO4 trigonal pyramid, edges with three MgO6 octahedra, edges with three MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.02–2.53 Å. In the fifth Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.07 Å) and two longer (2.23 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.11 Å) and two longer (2.21 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mg–O bond distances ranging from 2.07–2.53 Å. In the eighth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. In the ninth Mg site, Mg is bonded in a distorted T-shaped geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.70 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one HfO5 trigonal bipyramid, edges with four MgO6 octahedra, edges with five MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mg–O bond distances ranging from 2.07–2.59 Å. Hf is bonded to five O atoms to form HfO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, corners with two equivalent MgO4 trigonal pyramids, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Hf–O bond distances ranging from 2.01–2.10 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to four Mg and one Hf atom. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, a cornercorner with one OMg5 square pyramid, corners with four equivalent OMg5 trigonal bipyramids, and edges with three OMg6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with five OMg5 square pyramids, and an edgeedge with one OCs2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–12°. In the sixth O site, O is bonded to two equivalent Cs and three Mg atoms to form distorted OCs2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two equivalent Mg and two equivalent Hf atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the ninth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OMg5 trigonal bipyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Cs, three Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with four OMg6 octahedra, edges with four OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb by Materials Project

CsSb is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.39 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.31 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.82–4.36 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Sb1- atoms. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (2.93 Å) Sb–Sb bond lengths. In the fourth Sb1- site, Sb1- is bonded in a 9-coordinate geometry to seven Cs1+ and two equivalent Sb1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7(FeS2)4 by Materials Project

Cs7(FeS2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.95 Å. In the fourth Cs1+ site, Cs1+ is bonded to four S2- atoms to form distorted CsS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra, corners with four FeS4 tetrahedra, and an edgeedge with one CsS4 tetrahedra. There are a spread of Cs–S bond distances ranging from 3.48–3.57 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra and edges with three FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.40 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra and edges with three FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.24–2.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Cs1+ and three Fe+2.25+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+ and three Fe+2.25+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.25+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCaTa6Cl18 by Materials Project

CsCaTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.86 Å) and six longer (3.97 Å) Cs–Cl bond lengths. Ca is bonded to six equivalent Cl atoms to form CaCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Ca–Cl bond lengths are 2.82 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one CaCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.45 Å) and one longer (2.62 Å) Ta–Cl bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Ca, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsDyBr3 by Materials Project

CsDyBr3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent DyBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.80–4.27 Å. Dy is bonded to six Br atoms to form DyBr6 octahedra that share corners with six equivalent DyBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.85 Å) and two longer (2.86 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Dy atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to four equivalent Cs and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYb3 by Materials Project

CsYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. There are eight shorter (4.04 Å) and six longer (4.66 Å) Cs–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Yb atoms. All Yb–Yb bond lengths are 4.04 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Yb atoms.

36 MATERIALS SCIENCE↗