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DOE OSTI2020

Materials Data on Cs10Tl6SiO4 by Materials Project

Cs10Tl6SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to three Tl and three O atoms. There are two shorter (4.37 Å) and one longer (4.43 Å) Cs–Tl bond lengths. There are a spread of Cs–O bond distances ranging from 3.00–3.27 Å. In the second Cs site, Cs is bonded in a 4-coordinate geometry to four Tl and two O atoms. There are a spread of Cs–Tl bond distances ranging from 3.89–4.36 Å. There are one shorter (2.90 Å) and one longer (3.06 Å) Cs–O bond lengths. In the third Cs site, Cs is bonded in a 5-coordinate geometry to three Tl and two O atoms. There are a spread of Cs–Tl bond distances ranging from 4.36–4.42 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Cs–O bond lengths. In the fourth Cs site, Cs is bonded in a bent 150 degrees geometry to two Tl and two O atoms. There are one shorter (4.46 Å) and one longer (4.48 Å) Cs–Tl bond lengths. There are one shorter (3.07 Å) and one longer (3.13 Å) Cs–O bond lengths. In the fifth Cs site, Cs is bonded in a single-bond geometry to four Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 3.87–4.18 Å. The Cs–O bond length is 2.91 Å. In the sixth Cs site, Cs is bonded in a single-bond geometry to five Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 3.94–4.33 Å. The Cs–O bond length is 2.94 Å. In the seventh Cs site, Cs is bonded in a 5-coordinate geometry to three Tl and two O atoms. There are two shorter (4.04 Å) and one longer (4.27 Å) Cs–Tl bond lengths. There are one shorter (3.04 Å) and one longer (3.09 Å) Cs–O bond lengths. In the eighth Cs site, Cs is bonded in a 4-coordinate geometry to four Tl and two O atoms. There are a spread of Cs–Tl bond distances ranging from 3.99–4.45 Å. There are one shorter (3.03 Å) and one longer (3.08 Å) Cs–O bond lengths. In the ninth Cs site, Cs is bonded in a 4-coordinate geometry to two Tl and two O atoms. There are one shorter (4.39 Å) and one longer (4.49 Å) Cs–Tl bond lengths. There are one shorter (2.92 Å) and one longer (2.96 Å) Cs–O bond lengths. In the tenth Cs site, Cs is bonded in a 3-coordinate geometry to two Tl and two O atoms. There are one shorter (4.32 Å) and one longer (4.63 Å) Cs–Tl bond lengths. There are one shorter (2.89 Å) and one longer (2.96 Å) Cs–O bond lengths. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to four Cs and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.12–3.60 Å. In the second Tl site, Tl is bonded in a 7-coordinate geometry to five Cs and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.13–3.59 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Cs and four Tl atoms. There are one shorter (3.12 Å) and one longer (3.16 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 11-coordinate geometry to seven Cs and four Tl atoms. There are one shorter (3.13 Å) and one longer (3.17 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 8-coordinate geometry to four Cs and four Tl atoms. In the sixth Tl site, Tl is bonded in a 10-coordinate geometry to six Cs and four Tl atoms. Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four Cs and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs11O3 by Materials Project

Cs11O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cs11O3 clusters. there are eleven inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.03 Å. In the second Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.78 Å. In the third Cs site, Cs is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.97 Å) and one longer (2.99 Å) Cs–O bond lengths. In the fourth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.74 Å. In the fifth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.75 Å. In the sixth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.81 Å. In the seventh Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.79 Å. In the eighth Cs site, Cs is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.00 Å. In the ninth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.81 Å. In the tenth Cs site, Cs is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.96 Å) and one longer (3.01 Å) Cs–O bond lengths. In the eleventh Cs site, Cs is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Cs–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra. In the second O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra. In the third O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2BaTa6(Br5O)3 by Materials Project

Cs2BaTa6(OBr5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. In the fourth Cs site, Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.75–4.13 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted trigonal planar geometry to three O and six Br atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.84 Å. There are a spread of Ba–Br bond distances ranging from 3.56–3.60 Å. In the second Ba site, Ba is bonded in a distorted trigonal planar geometry to three O and six Br atoms. There are one shorter (2.80 Å) and two longer (2.83 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.56–3.60 Å. There are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the second Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. In the third Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. In the seventh Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.72 Å. In the ninth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the tenth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.96 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the eleventh Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.98 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.78 Å. In the twelfth Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Br atoms. The Ta–O bond length is 1.94 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ba and two Ta atoms. There are twenty-nine inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the sixth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the seventh Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the eighth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the ninth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the tenth Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the eleventh Br site, Br is bonded in a 3-coordinate geometry to one Cs and two Ta atoms. In the twelfth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the thirteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the fourteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the fifteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the sixteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the seventeenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the eighteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the nineteenth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twentieth Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-first Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-second Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-third Br site, Br is bonded in a 4-coordinate geometry to two Cs, one Ba, and one Ta atom. In the twenty-fourth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-fifth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-sixth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-seventh Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-eighth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms. In the twenty-ninth Br site, Br is bonded in a 2-coordinate geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6ZnGe8 by Materials Project

Cs6ZnGe8 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eight inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.84–4.02 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.67–3.87 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.78–4.25 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.68–4.17 Å. In the fifth Cs site, Cs is bonded in a 9-coordinate geometry to one Zn and eight Ge atoms. The Cs–Zn bond length is 3.78 Å. There are a spread of Cs–Ge bond distances ranging from 3.72–4.00 Å. In the sixth Cs site, Cs is bonded in a 9-coordinate geometry to one Zn and eight Ge atoms. The Cs–Zn bond length is 3.77 Å. There are four shorter (3.74 Å) and four longer (3.93 Å) Cs–Ge bond lengths. In the seventh Cs site, Cs is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.88–4.22 Å. In the eighth Cs site, Cs is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.94–4.23 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.69–2.73 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three Cs and six Ge atoms. There are two shorter (2.70 Å) and four longer (2.71 Å) Zn–Ge bond lengths. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.68 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are one shorter (2.57 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five Cs and three Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to five Cs and three Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the sixth Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7O by Materials Project

Cs7O crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve Cs atoms to form distorted CsCs12 cuboctahedra that share corners with six equivalent CsCs12 cuboctahedra, corners with four equivalent OCs6 octahedra, edges with two equivalent CsCs12 cuboctahedra, and faces with two equivalent CsCs12 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Cs–Cs bond distances ranging from 5.35–5.65 Å. In the second Cs site, Cs is bonded in a single-bond geometry to two equivalent Cs and one O atom. The Cs–O bond length is 2.77 Å. In the third Cs site, Cs is bonded in a see-saw-like geometry to four Cs atoms. Both Cs–Cs bond lengths are 5.41 Å. In the fourth Cs site, Cs is bonded in a see-saw-like geometry to four Cs atoms. Both Cs–Cs bond lengths are 5.49 Å. In the fifth Cs site, Cs is bonded in an L-shaped geometry to four Cs and two equivalent O atoms. Both Cs–O bond lengths are 2.94 Å. In the sixth Cs site, Cs is bonded in a distorted T-shaped geometry to three equivalent O atoms. All Cs–O bond lengths are 2.99 Å. In the seventh Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Cs atoms. O is bonded to six Cs atoms to form OCs6 octahedra that share corners with four equivalent CsCs12 cuboctahedra and faces with two equivalent OCs6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Rb5Mo12(P3O17)4 by Materials Project

Cs3Rb5Mo12(P3O17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. There are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the fifth Rb site, Rb is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.18–3.58 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the third Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the fourth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the fifth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the sixth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the seventh Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the eighth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. In the ninth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the tenth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Rb, one Mo, and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. The O–Mo bond length is 2.21 Å. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. There are one shorter (1.77 Å) and one longer (2.31 Å) O–Mo bond lengths. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. The O–Mo bond length is 2.01 Å. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one P atom. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-second O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-third O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. The O–Mo bond length is 1.73 Å. In the thirty-sixth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. The O–Mo bond length is 2.04 Å. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Mo, and one P atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the forty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Mo atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. The O–Mo bond length is 1.74 Å. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one P atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-ninth O site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3KZr2(Si3O10)2 by Materials Project

Cs3KZr2(Si3O10)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.63 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.45 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.61 Å. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.18 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zr, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cs, one K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Cs and two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and two Si atoms. In the nineteenth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2(B2O3)9 by Materials Project

Cs2(B2O3)9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.61 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.61 Å. There are eighteen inequivalent B sites. In the first B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.40 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the seventh B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.40 Å. In the thirteenth B site, B is bonded in a tetrahedral geometry to four O atoms. All B–O bond lengths are 1.48 Å. In the fourteenth B site, B is bonded in a tetrahedral geometry to four O atoms. All B–O bond lengths are 1.49 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.39 Å) B–O bond length. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the seventeenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the eighteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.39 Å) B–O bond length. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Cs and two B atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Cs and two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and two B atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Cs and two B atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Cs and two B atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Cs and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3K by Materials Project

Cs3K crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. There are a spread of Cs–Cs bond distances ranging from 5.25–5.40 Å. Both Cs–K bond lengths are 5.23 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. There are a spread of Cs–Cs bond distances ranging from 5.25–5.40 Å. Both Cs–K bond lengths are 5.23 Å. In the third Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. All Cs–Cs bond lengths are 5.28 Å. Both Cs–K bond lengths are 5.23 Å. In the fourth Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. There are one shorter (5.25 Å) and one longer (5.40 Å) Cs–Cs bond lengths. Both Cs–K bond lengths are 5.23 Å. K is bonded in a 12-coordinate geometry to six Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6K7 by Materials Project

Cs6K7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 4-coordinate geometry to four Cs atoms. There are one shorter (5.17 Å) and three longer (5.50 Å) Cs–Cs bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to two Cs and six equivalent K atoms. The Cs–Cs bond length is 4.76 Å. All Cs–K bond lengths are 5.04 Å. In the third Cs site, Cs is bonded in a 3-coordinate geometry to three equivalent Cs and six equivalent K atoms. All Cs–Cs bond lengths are 5.28 Å. All Cs–K bond lengths are 5.22 Å. In the fourth Cs site, Cs is bonded in a 3-coordinate geometry to three equivalent Cs and six equivalent K atoms. All Cs–K bond lengths are 5.22 Å. There are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to four Cs and five K atoms. There are a spread of K–K bond distances ranging from 4.56–4.64 Å. In the second K site, K is bonded in a distorted hexagonal planar geometry to six equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Pb9 by Materials Project

Cs4Pb9 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.94–4.26 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.17–4.47 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to ten Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.98–4.61 Å. In the fourth Cs site, Cs is bonded in a 7-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.99–4.65 Å. There are nine inequivalent Pb sites. In the first Pb site, Pb is bonded in a 1-coordinate geometry to five Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.21 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.50 Å. In the third Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. There are one shorter (3.21 Å) and one longer (3.24 Å) Pb–Pb bond lengths. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to three Cs and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.20 Å. In the fifth Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.17–3.33 Å. In the sixth Pb site, Pb is bonded in a 8-coordinate geometry to three Cs and five Pb atoms. The Pb–Pb bond length is 3.43 Å. In the seventh Pb site, Pb is bonded in a 9-coordinate geometry to four Cs and five Pb atoms. The Pb–Pb bond length is 3.24 Å. In the eighth Pb site, Pb is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. The Pb–Pb bond length is 3.21 Å. In the ninth Pb site, Pb is bonded in a 1-coordinate geometry to four Cs and four Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ge9(H3N)2 by Materials Project

Cs3Ge9(NH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.83–4.22 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to six Ge and one N atom. There are a spread of Cs–Ge bond distances ranging from 3.88–4.34 Å. The Cs–N bond length is 3.39 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to two Ge and one N atom. There are one shorter (3.94 Å) and one longer (4.03 Å) Cs–Ge bond lengths. The Cs–N bond length is 3.21 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.68 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.62–2.81 Å. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.63–2.69 Å. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. The Ge–Ge bond length is 2.59 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.88 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. In the eighth Ge site, Ge is bonded in a distorted pentagonal bipyramidal geometry to three Cs and four Ge atoms. The Ge–Ge bond length is 2.68 Å. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPm by Materials Project

CsPm is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded to six equivalent Cs and six equivalent Pm atoms to form CsCs6Pm6 cuboctahedra that share corners with twelve CsCs6Pm6 cuboctahedra, edges with twelve CsCs6Pm6 cuboctahedra, edges with twelve equivalent PmCs6Pm6 cuboctahedra, faces with six equivalent CsCs6Pm6 cuboctahedra, and faces with twelve equivalent PmCs6Pm6 cuboctahedra. All Cs–Cs bond lengths are 3.89 Å. All Cs–Pm bond lengths are 4.45 Å. In the second Cs site, Cs is bonded to six equivalent Cs and six Pm atoms to form CsCs6Pm6 cuboctahedra that share corners with five equivalent PmCs6Pm10 cuboctahedra, corners with twelve CsCs6Pm6 cuboctahedra, edges with ten PmCs6Pm6 cuboctahedra, edges with twelve CsCs6Pm6 cuboctahedra, faces with six equivalent CsCs6Pm6 cuboctahedra, and faces with fifteen PmCs6Pm6 cuboctahedra. All Cs–Cs bond lengths are 3.89 Å. All Cs–Pm bond lengths are 4.45 Å. In the third Cs site, Cs is bonded to six equivalent Cs and six Pm atoms to form CsCs6Pm6 cuboctahedra that share corners with five equivalent PmCs6Pm10 cuboctahedra, corners with twelve CsCs6Pm6 cuboctahedra, edges with ten PmCs6Pm6 cuboctahedra, edges with twelve CsCs6Pm6 cuboctahedra, faces with six equivalent CsCs6Pm6 cuboctahedra, and faces with fifteen PmCs6Pm6 cuboctahedra. All Cs–Cs bond lengths are 3.89 Å. All Cs–Pm bond lengths are 4.45 Å. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to six Cs and six equivalent Pm atoms to form PmCs6Pm6 cuboctahedra that share corners with twelve PmCs6Pm6 cuboctahedra, edges with twelve CsCs6Pm6 cuboctahedra, edges with twelve PmCs6Pm6 cuboctahedra, faces with six equivalent PmCs6Pm6 cuboctahedra, and faces with twelve CsCs6Pm6 cuboctahedra. All Pm–Pm bond lengths are 3.89 Å. In the second Pm site, Pm is bonded to six Cs and ten equivalent Pm atoms to form PmCs6Pm10 cuboctahedra that share corners with ten CsCs6Pm6 cuboctahedra, corners with twelve PmCs6Pm6 cuboctahedra, edges with eight CsCs6Pm6 cuboctahedra, edges with sixteen PmCs6Pm6 cuboctahedra, faces with sixteen equivalent PmCs6Pm10 cuboctahedra, and faces with eighteen CsCs6Pm6 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.89–7.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Te(PO6)3 by Materials Project

Cs4Te(PO6)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.44 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.61 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.94 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three Cs and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Cs and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the eleventh O site, O is bonded in a single-bond geometry to two Cs and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNd by Materials Project

CsNd is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded to six equivalent Cs and six equivalent Nd atoms to form CsCs6Nd6 cuboctahedra that share corners with twelve CsCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, edges with twelve equivalent NdCs6Nd6 cuboctahedra, faces with six equivalent CsCs6Nd6 cuboctahedra, and faces with twelve equivalent NdCs6Nd6 cuboctahedra. All Cs–Cs bond lengths are 3.91 Å. All Cs–Nd bond lengths are 4.47 Å. In the second Cs site, Cs is bonded to six equivalent Cs and six Nd atoms to form CsCs6Nd6 cuboctahedra that share corners with five equivalent NdCs6Nd10 cuboctahedra, corners with twelve CsCs6Nd6 cuboctahedra, edges with ten NdCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, faces with six equivalent CsCs6Nd6 cuboctahedra, and faces with fifteen NdCs6Nd6 cuboctahedra. All Cs–Cs bond lengths are 3.91 Å. All Cs–Nd bond lengths are 4.47 Å. In the third Cs site, Cs is bonded to six equivalent Cs and six Nd atoms to form CsCs6Nd6 cuboctahedra that share corners with five equivalent NdCs6Nd10 cuboctahedra, corners with twelve CsCs6Nd6 cuboctahedra, edges with ten NdCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, faces with six equivalent CsCs6Nd6 cuboctahedra, and faces with fifteen NdCs6Nd6 cuboctahedra. All Cs–Cs bond lengths are 3.91 Å. All Cs–Nd bond lengths are 4.47 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to six Cs and six equivalent Nd atoms to form NdCs6Nd6 cuboctahedra that share corners with twelve NdCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, edges with twelve NdCs6Nd6 cuboctahedra, faces with six equivalent NdCs6Nd6 cuboctahedra, and faces with twelve CsCs6Nd6 cuboctahedra. All Nd–Nd bond lengths are 3.91 Å. In the second Nd site, Nd is bonded to six Cs and ten equivalent Nd atoms to form NdCs6Nd10 cuboctahedra that share corners with ten CsCs6Nd6 cuboctahedra, corners with twelve NdCs6Nd6 cuboctahedra, edges with eight CsCs6Nd6 cuboctahedra, edges with sixteen NdCs6Nd6 cuboctahedra, faces with sixteen equivalent NdCs6Nd10 cuboctahedra, and faces with eighteen CsCs6Nd6 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.91–7.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2B12HF12 by Materials Project

Cs2B12HF12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.49 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to two equivalent H and seven F atoms. There are one shorter (3.23 Å) and one longer (3.41 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.17–3.60 Å. There are twelve inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the second B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the third B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the fourth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the fifth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.41 Å. In the sixth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the seventh B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the eighth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the ninth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the tenth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the eleventh B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.41 Å. In the twelfth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. H is bonded in a distorted bent 120 degrees geometry to two equivalent Cs atoms. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the second F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the third F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the fourth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the fifth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the sixth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the seventh F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the eighth F site, F is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the ninth F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the tenth F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the eleventh F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the twelfth F site, F is bonded in a single-bond geometry to one Cs and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ca by Materials Project

Cs3Ca crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to eight Cs and two equivalent Ca atoms. There are a spread of Cs–Cs bond distances ranging from 4.90–5.30 Å. Both Cs–Ca bond lengths are 4.88 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to eight Cs and two equivalent Ca atoms. Both Cs–Cs bond lengths are 5.02 Å. Both Cs–Ca bond lengths are 4.88 Å. In the third Cs site, Cs is bonded in a 10-coordinate geometry to eight Cs and two equivalent Ca atoms. There are a spread of Cs–Cs bond distances ranging from 4.90–5.30 Å. Both Cs–Ca bond lengths are 4.88 Å. Ca is bonded in a 6-coordinate geometry to six Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReN2 by Materials Project

CsReN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two Cs1+ and twelve N3- atoms. There are one shorter (3.78 Å) and one longer (3.79 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.46–3.75 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two Cs1+ and twelve N3- atoms. There are one shorter (3.77 Å) and one longer (3.79 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.45–3.74 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and twelve N3- atoms. The Cs–Cs bond length is 3.79 Å. There are a spread of Cs–N bond distances ranging from 3.46–3.73 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and twelve N3- atoms. The Cs–Cs bond length is 3.78 Å. There are a spread of Cs–N bond distances ranging from 3.47–3.72 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Cs1+ and twelve N3- atoms. There are one shorter (3.74 Å) and one longer (3.77 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.39–3.84 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Cs1+ and twelve N3- atoms. There are one shorter (3.73 Å) and one longer (3.76 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.38–3.84 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to four Cs1+ and twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.37–3.87 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent Cs1+ and ten N3- atoms. There are a spread of Cs–N bond distances ranging from 3.37–3.71 Å. There are eight inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the second Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the third Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. All Re–N bond lengths are 1.88 Å. In the fourth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the fifth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the sixth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. All Re–N bond lengths are 1.89 Å. In the seventh Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. All Re–N bond lengths are 1.88 Å. In the eighth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is three shorter (1.88 Å) and one longer (1.89 Å) Re–N bond length. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to five Cs1+ and two Re5+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to five Cs1+ and two Re5+ atoms. In the thirteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fourteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the sixteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms.

36 MATERIALS SCIENCE↗