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Materials Data on CsPr6FeI10 by Materials Project

CsPr6FeI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.35 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five I atoms. The Pr–Fe bond length is 2.63 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.70 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. The Pr–Fe bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.59 Å. In the third Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. In the fourth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.53 Å. Fe is bonded to six Pr atoms to form FePr6 octahedra that share a cornercorner with one ICsPr3 tetrahedra and an edgeedge with one ICsPr3 tetrahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Pr atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Pr atoms. In the fifth I site, I is bonded to one Cs and three Pr atoms to form distorted ICsPr3 tetrahedra that share a cornercorner with one FePr6 octahedra and an edgeedge with one FePr6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixth I site, I is bonded in a 3-coordinate geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb14Tl27 by Materials Project

CsRb14Tl27 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six equivalent Rb and twelve Tl atoms. All Cs–Rb bond lengths are 4.49 Å. There are six shorter (4.34 Å) and six longer (4.46 Å) Cs–Tl bond lengths. There are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to eight Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.83–4.40 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to nine Tl atoms. There are six shorter (4.18 Å) and three longer (4.35 Å) Rb–Tl bond lengths. In the third Rb site, Rb is bonded in a 9-coordinate geometry to one Cs and nine Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.95–4.13 Å. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to one Cs, four Rb, and seven Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.32–3.63 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. All Tl–Tl bond lengths are 3.45 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. There are three shorter (3.20 Å) and three longer (3.53 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to four Rb and six Tl atoms. All Tl–Tl bond lengths are 3.19 Å. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six Rb and four Tl atoms. The Tl–Tl bond length is 3.32 Å. In the sixth Tl site, Tl is bonded to one Cs, two equivalent Rb, and nine Tl atoms to form a mixture of distorted corner and face-sharing TlCsRb2Tl9 cuboctahedra. There are one shorter (3.19 Å) and two longer (3.40 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs11Tl6Cl29 by Materials Project

Cs11Tl6Cl29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with two equivalent CsCl12 cuboctahedra and faces with six TlCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.87 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.88 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.61–4.04 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.88 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.78–3.89 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. In the second Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form distorted TlCl6 octahedra that share corners with two equivalent TlCl6 octahedra and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Tl–Cl bond distances ranging from 2.48–3.08 Å. In the third Tl3+ site, Tl3+ is bonded to six Cl1- atoms to form TlCl6 octahedra that share corners with three TlCl6 octahedra and faces with two equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Tl–Cl bond distances ranging from 2.57–2.79 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Tl3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Tl3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Tl3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Tl3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the eleventh Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form distorted face-sharing ClCs4Tl2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re6(SCl)7 by Materials Project

Cs3Re6(SCl)7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 (3.59 Å) and one longer (3.79 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.60–3.97 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one S2- and six Cl1- atoms. The Cs–S bond length is 3.78 Å. There are a spread of Cs–Cl bond distances ranging from 3.56–3.96 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to five S2- and five Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.69–4.16 Å. There are a spread of Cs–Cl bond distances ranging from 3.61–4.10 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ 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 2.41–2.43 Å. The Re–Cl bond length is 2.46 Å. In the second Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.38 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.45 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the third Re3+ site, Re3+ 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 2.41–2.43 Å. The Re–Cl bond length is 2.43 Å. In the fourth Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.38 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.41 Å) and one longer (2.55 Å) Re–Cl bond lengths. In the fifth Re3+ site, Re3+ 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 sixth Re3+ site, Re3+ is bonded to three S2- and two Cl1- atoms to form edge-sharing ReS3Cl2 square pyramids. There are one shorter (2.37 Å) and two longer (2.42 Å) Re–S bond lengths. There are one shorter (2.41 Å) and one longer (2.56 Å) Re–Cl bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sr by Materials Project

Cs3Sr crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cs and four equivalent Sr atoms to form distorted CsCs8Sr4 cuboctahedra that share corners with four equivalent SrCs12 cuboctahedra, corners with fourteen equivalent CsCs8Sr4 cuboctahedra, edges with six equivalent SrCs12 cuboctahedra, edges with twelve equivalent CsCs8Sr4 cuboctahedra, faces with four equivalent SrCs12 cuboctahedra, and faces with sixteen equivalent CsCs8Sr4 cuboctahedra. There are a spread of Cs–Cs bond distances ranging from 5.05–5.29 Å. There are two shorter (5.03 Å) and two longer (5.17 Å) Cs–Sr bond lengths. Sr is bonded to twelve equivalent Cs atoms to form distorted SrCs12 cuboctahedra that share corners with six equivalent SrCs12 cuboctahedra, corners with twelve equivalent CsCs8Sr4 cuboctahedra, edges with eighteen equivalent CsCs8Sr4 cuboctahedra, faces with eight equivalent SrCs12 cuboctahedra, and faces with twelve equivalent CsCs8Sr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNd(ClO)4 by Materials Project

CsNd(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.41 Å) and two longer (3.81 Å) Cs–O bond lengths. There are two shorter (3.35 Å) and two longer (3.71 Å) Cs–Cl bond lengths. Nd is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Nd–O bond lengths are 2.36 Å. There are two shorter (2.71 Å) and two longer (2.95 Å) Nd–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cs, one Nd, and one Cl atom. The O–Cl bond length is 1.67 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cs and one O atom. The O–O bond length is 1.23 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to one Nd and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent Cs and one Nd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnBr3O2 by Materials Project

CsMnO2Br3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs is bonded to four equivalent O and eight Br atoms to form CsBr8O4 cuboctahedra that share corners with two equivalent CsBr8O4 cuboctahedra, corners with two equivalent MnBr4O2 octahedra, edges with four equivalent CsBr8O4 cuboctahedra, faces with two equivalent CsBr8O4 cuboctahedra, and faces with four equivalent MnBr4O2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (3.38 Å) and two longer (3.55 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.69–4.10 Å. Mn is bonded to two equivalent O and four Br atoms to form distorted MnBr4O2 octahedra that share corners with two equivalent CsBr8O4 cuboctahedra, corners with two equivalent MnBr4O2 octahedra, and faces with four equivalent CsBr8O4 cuboctahedra. The corner-sharing octahedral tilt angles are 69°. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.48 Å) and two longer (2.73 Å) Mn–Br bond lengths. O is bonded in a 4-coordinate geometry to two equivalent Cs, one Mn, and one O atom. The O–O bond length is 1.31 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to three equivalent Cs and one Mn atom. In the second Br site, Br is bonded in a distorted see-saw-like geometry to two equivalent Cs and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEu by Materials Project

CsEu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Eu atoms to form CsCs6Eu6 cuboctahedra that share corners with eighteen equivalent CsCs6Eu6 cuboctahedra, edges with six equivalent CsCs6Eu6 cuboctahedra, edges with twelve equivalent EuCs6Eu6 cuboctahedra, faces with eight equivalent CsCs6Eu6 cuboctahedra, and faces with twelve equivalent EuCs6Eu6 cuboctahedra. All Cs–Cs bond lengths are 4.46 Å. All Cs–Eu bond lengths are 4.76 Å. Eu is bonded to six equivalent Cs and six equivalent Eu atoms to form EuCs6Eu6 cuboctahedra that share corners with eighteen equivalent EuCs6Eu6 cuboctahedra, edges with six equivalent EuCs6Eu6 cuboctahedra, edges with twelve equivalent CsCs6Eu6 cuboctahedra, faces with eight equivalent EuCs6Eu6 cuboctahedra, and faces with twelve equivalent CsCs6Eu6 cuboctahedra. All Eu–Eu bond lengths are 4.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TmCl5O by Materials Project

Cs2TmOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–4.13 Å. Tm is bonded in a distorted octahedral geometry to one O and five Cl atoms. The Tm–O bond length is 2.24 Å. There are a spread of Tm–Cl bond distances ranging from 2.57–2.73 Å. O is bonded in a single-bond geometry to one Tm and one Cl atom. The O–Cl bond length is 2.42 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tm atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to four equivalent Cs, one Tm, and one O atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one Tm atom. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tm atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSO4 by Materials Project

CsSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.76 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.69 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to four equivalent Cs and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK by Materials Project

KCs crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent K atoms. All Cs–Cs bond lengths are 5.04 Å. All Cs–K bond lengths are 4.85 Å. K is bonded in a distorted square co-planar geometry to four equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ac by Materials Project

Cs3Ac is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cs and four equivalent Ac atoms to form CsCs8Ac4 cuboctahedra that share corners with twelve equivalent CsCs8Ac4 cuboctahedra, edges with eight equivalent AcCs12 cuboctahedra, edges with sixteen equivalent CsCs8Ac4 cuboctahedra, faces with four equivalent AcCs12 cuboctahedra, and faces with fourteen equivalent CsCs8Ac4 cuboctahedra. All Cs–Cs bond lengths are 4.92 Å. All Cs–Ac bond lengths are 4.92 Å. Ac is bonded to twelve equivalent Cs atoms to form AcCs12 cuboctahedra that share corners with twelve equivalent AcCs12 cuboctahedra, edges with twenty-four equivalent CsCs8Ac4 cuboctahedra, faces with six equivalent AcCs12 cuboctahedra, and faces with twelve equivalent CsCs8Ac4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg30BO31 by Materials Project

CsMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cs–O bond distances ranging from 2.47–2.54 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two equivalent CsO6 octahedra, corners with two equivalent BO5 square pyramids, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mg–O bond distances ranging from 1.83–2.52 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent BO5 square pyramids, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 1.84–2.54 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.88–2.24 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one BO5 square pyramid, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 1.98–2.49 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, edges with seven MgO6 octahedra, an edgeedge with one BO5 square pyramid, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one BO5 square pyramid, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mg–O bond distances ranging from 2.10–2.46 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eleven MgO6 octahedra, and an edgeedge with one BO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one BO5 square pyramid, corners with five MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.13–2.31 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, an edgeedge with one BO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. B is bonded to five O atoms to form distorted BO5 square pyramids that share corners with five MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are a spread of B–O bond distances ranging from 1.49–1.84 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with six OMg5B octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–93°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded in a 6-coordinate geometry to five Mg and one B atom. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5B octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. In the eleventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 3–13°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5B octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the fifteenth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with nine OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 4–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZr6MnCl14 by Materials Project

CsZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with eight equivalent ZrMnCl5 octahedra, edges with six ZrMnCl5 octahedra, and faces with two equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Cs–Cl bond distances ranging from 3.67–4.06 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form distorted ZrMnCl5 octahedra that share corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent ZrMnCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–3.24 Å. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.45 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.71 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TlHCl5 by Materials Project

Cs2TlHCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.94 Å. Tl is bonded in an octahedral geometry to one H and five Cl atoms. The Tl–H bond length is 1.81 Å. There are a spread of Tl–Cl bond distances ranging from 2.48–2.66 Å. H is bonded in a single-bond geometry to one Tl atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg30BO31 by Materials Project

CsMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded to six O atoms to form distorted CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cs–O bond distances ranging from 2.48–2.89 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 1.93–2.29 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.98–2.32 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.89–2.29 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, 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. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.99–2.23 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the seventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, a cornercorner with one MgO5 square pyramid, an edgeedge with one CsO6 octahedra, edges with seven MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Mg–O bond distances ranging from 2.03–2.50 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, edges with three MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.25 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. In the eleventh Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share a cornercorner with one CsO6 octahedra, corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with seven MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–94°. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.07–2.29 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.31 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.08–2.31 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.09–2.33 Å. B is bonded in a distorted bent 150 degrees geometry to two equivalent O atoms. Both B–O bond lengths are 1.40 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form a mixture of edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with four OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–10°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OCsMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the tenth O site, O is bonded in a 1-coordinate geometry to one Cs, three Mg, and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OCsMg5 octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Nb by Materials Project

CsMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form CsMg12 cuboctahedra that share corners with four equivalent CsMg12 cuboctahedra, edges with eight equivalent MgCs2Mg8Nb2 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, and faces with four equivalent MgCs2Mg8Nb2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.59–3.63 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs, eight Mg, and two equivalent Nb atoms to form MgCs2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgCs2Mg8Nb2 cuboctahedra, edges with four equivalent CsMg12 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, and faces with six equivalent MgCs2Mg8Nb2 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.32 Å) Mg–Mg bond lengths. There are one shorter (3.57 Å) and one longer (3.62 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Nb atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 2.95 Å. Nb is bonded in a 12-coordinate geometry to twelve Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3GaP2 by Materials Project

Cs3GaP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.65–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.88 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two P3- atoms. There are one shorter (3.64 Å) and one longer (3.72 Å) Cs–P bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted corner-sharing CsP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.50–3.76 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.51–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.25–2.39 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.28–2.40 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the second P3- site, P3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ga3+ atoms. In the third P3- site, P3- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent Ga3+ atoms. In the fourth P3- site, P3- is bonded in a 1-coordinate geometry to six Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗