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DOE OSTI2020

Materials Data on CsGe by Materials Project

GeCs crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are three shorter (3.77 Å) and three longer (4.03 Å) Cs–Ge bond lengths. 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 3.64–4.04 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Cs and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Cs and three equivalent Ge atoms. There are two shorter (2.60 Å) and one longer (2.63 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on CsSi by Materials Project

SiCs crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Cs–Si bond distances ranging from 3.58–4.03 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Si atoms. There are three shorter (3.70 Å) and three longer (4.03 Å) Cs–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Cs and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Cs and three equivalent Si atoms. All Si–Si bond lengths are 2.44 Å.

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Materials Data on Cs2Te3 by Materials Project

Cs2Te3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.20 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Te atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.04 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Cs and two equivalent Te atoms. Both Te–Te bond lengths are 2.83 Å. In the second Te site, Te is bonded to six Cs and one Te atom to form a mixture of distorted face, edge, and corner-sharing TeCs6Te pentagonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on CsC by Materials Project

CCs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to five C atoms to form distorted edge-sharing CsC5 square pyramids. There are a spread of Cs–C bond distances ranging from 3.33–3.53 Å. In the second Cs site, Cs is bonded in a 4-coordinate geometry to seven C atoms. There are a spread of Cs–C bond distances ranging from 3.31–3.59 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Cs and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a 7-coordinate geometry to six Cs and one C atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs4Sn2Au7 by Materials Project

Cs4Au7Sn2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Cs4Au7Sn2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to three equivalent Au atoms. All Cs–Au bond lengths are 3.72 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to twelve Au atoms. There are a spread of Cs–Au bond distances ranging from 3.75–4.09 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to four Cs, one Au, and one Sn atom. The Au–Au bond length is 2.85 Å. The Au–Sn bond length is 2.69 Å. In the second Au site, Au is bonded to six equivalent Cs and six equivalent Au atoms to form edge-sharing AuCs6Au6 cuboctahedra. Sn is bonded in a 3-coordinate geometry to three equivalent Au atoms.

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Materials Data on CsSO3 by Materials Project

CsSO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (3.24 Å) and six longer (3.31 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (3.22 Å) and six longer (3.36 Å) Cs–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to three Cs and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TaO8 by Materials Project

Cs3TaO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to eight O atoms to form CsO8 hexagonal bipyramids that share corners with four equivalent TaO8 hexagonal bipyramids, corners with four equivalent OCs3TaO trigonal bipyramids, and edges with two equivalent TaO8 hexagonal bipyramids. There are four shorter (3.07 Å) and four longer (3.26 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.56 Å. Ta is bonded to eight O atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent CsO8 hexagonal bipyramids, corners with four equivalent OCs3TaO trigonal bipyramids, and edges with two equivalent CsO8 hexagonal bipyramids. There are four shorter (2.03 Å) and four longer (2.08 Å) Ta–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three Cs, one Ta, and one O atom to form distorted OCs3TaO trigonal bipyramids that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one TaO8 hexagonal bipyramid, corners with ten equivalent OCs3TaO trigonal bipyramids, and an edgeedge with one OCs3TaO trigonal bipyramid. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Cs, one Ta, and one O atom.

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Materials Data on CsSn by Materials Project

CsSn crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Cs–Sn bond distances ranging from 3.91–4.18 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Sn atoms. There are three shorter (4.05 Å) and three longer (4.17 Å) Cs–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Cs and three equivalent Sn atoms. There are two shorter (2.98 Å) and one longer (3.01 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Cs and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.99 Å.

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Materials Data on Cs3AuO2 by Materials Project

Cs3AuO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.88 Å) and one longer (2.94 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.39 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.28 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.37 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.04 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.36 Å. In the seventh Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–2.95 Å. In the eighth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–2.97 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.42 Å. There are three inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Au–O bond lengths. In the second Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Au–O bond lengths. In the third Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. Both Au–O bond lengths are 2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 55–67°. In the second O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourth O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Au1+ atom. In the sixth O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 3–67°.

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Materials Data on Cs2Xe(BrF7)4 by Materials Project

XeCs2Br3F23BrF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four BrF5 clusters and one XeCs2Br3F23 framework. In each BrF5 cluster, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.77–1.84 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a single-bond geometry to one Br atom. In the third F site, F is bonded in a single-bond geometry to one Br atom. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the XeCs2Br3F23 framework, Xe is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Xe–F bond distances ranging from 2.08–2.17 Å. Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 3.15–3.32 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.75 Å) and four longer (1.84 Å) Br–F bond length. In the second Br site, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.76–1.85 Å. There are thirteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cs and one Br atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the seventh F site, F is bonded in a single-bond geometry to one Br atom. In the eighth F site, F is bonded in a single-bond geometry to one Br atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a single-bond geometry to one Xe atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom.

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Materials Data on Cs3NaPb4 by Materials Project

Cs3NaPb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.90–4.30 Å. In the second 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 4.28–4.40 Å. Na is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.33 Å) and four longer (3.40 Å) Na–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to five Cs, two equivalent Na, and three Pb atoms. There are two shorter (3.17 Å) and one longer (3.33 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Na, and three Pb atoms. The Pb–Pb bond length is 3.08 Å.

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Materials Data on Cs2Se3 by Materials Project

Cs2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.83 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.20 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to six Cs and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to three Cs and two equivalent Se atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsZn3(PO4)3 by Materials Project

CsZn3(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.49 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.02 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zn, 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 one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zn, and one P atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zn, and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Zn, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zn, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zn, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Hg3I8O by Materials Project

Cs2Hg3OI8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to one O and eight I atoms. The Cs–O bond length is 3.26 Å. There are a spread of Cs–I bond distances ranging from 4.05–4.38 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–2.93 Å. In the second Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.97 Å) Hg–I bond lengths. O is bonded in a bent 120 degrees geometry to two equivalent Cs atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to two equivalent Cs and one Hg atom. In the second I site, I is bonded in a distorted single-bond geometry to two equivalent Cs and one Hg atom. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs and two equivalent Hg atoms. In the fourth I site, I is bonded to three equivalent Cs and one Hg atom to form a mixture of distorted corner and edge-sharing ICs3Hg trigonal pyramids. In the fifth I site, I is bonded in a 2-coordinate geometry to one Cs and two Hg atoms.

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Materials Data on CsLaMg6 by Materials Project

CsMg6La crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Mg and two equivalent La atoms. There are a spread of Cs–Mg bond distances ranging from 3.59–3.76 Å. There are one shorter (4.14 Å) and one longer (4.15 Å) Cs–La bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Cs, seven Mg, and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.03–3.49 Å. The Mg–La bond length is 3.57 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Cs, seven Mg, and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.46 Å. The Mg–La bond length is 3.56 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, four Mg, and two equivalent La atoms. There are one shorter (2.86 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.56 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, four Mg, and two equivalent La atoms. The Mg–Mg bond length is 2.87 Å. Both Mg–La bond lengths are 3.55 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent La atoms. Both Mg–La bond lengths are 3.63 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent La atoms. Both Mg–La bond lengths are 3.55 Å. La is bonded to two equivalent Cs and ten Mg atoms to form a mixture of distorted corner and face-sharing LaCs2Mg10 cuboctahedra.

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Materials Data on Cs3V(Cl3O2)2 by Materials Project

Cs3V(O2Cl3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.41 Å) and four longer (3.43 Å) Cs–Cl bond lengths. In the second Cs site, Cs is bonded in a distorted body-centered cubic geometry to eight Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.78 Å. V is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.83 Å. Both V–Cl bond lengths are 2.40 Å. O is bonded in a single-bond geometry to one V atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to four Cs atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to four Cs and one V atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsNd(SeO6)2 by Materials Project

CsNd(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.41 Å. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.94 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.68 Å) and one longer (1.70 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one Nd, and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one Nd, and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cs and one Nd atom. In the eighth O site, O is bonded in a water-like geometry to one Nd and one Se atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one Cs and one Se atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Cs and one Nd atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Cs, one Nd, and one Se atom.

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Materials Data on CsKMg6 by Materials Project

CsKMg6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent K and eight Mg atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Cs–K bond lengths. There are a spread of Cs–Mg bond distances ranging from 3.96–4.23 Å. K is bonded to two equivalent Cs and six Mg atoms to form a mixture of distorted face and corner-sharing KCs2Mg6 hexagonal bipyramids. There are a spread of K–Mg bond distances ranging from 3.88–3.98 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to one Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.45 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to one Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent K, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.43 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent K, and six Mg atoms. There are one shorter (3.04 Å) and one longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K and eight Mg atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms.

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