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DOE OSTI2017

Materials Data on CsMg6Co by Materials Project

CsMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to two equivalent Cs and twelve Mg atoms. Both Cs–Cs bond lengths are 3.23 Å. There are a spread of Cs–Mg bond distances ranging from 3.58–4.30 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs and one Co atom. The Mg–Co bond length is 2.54 Å. In the second Mg site, Mg is bonded to four equivalent Cs and eight Mg atoms to form a mixture of distorted edge, face, and corner-sharing MgCs4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.56 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, two equivalent Mg, and two equivalent Co atoms. Both Mg–Co bond lengths are 2.69 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, two equivalent Mg, and two equivalent Co atoms. Both Mg–Co bond lengths are 2.76 Å. Co is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cs9(NbAs3)2 by Materials Project

Cs9(NbAs3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are nine inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.57–3.71 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.51–3.82 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.17 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.88 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.82–4.19 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.71–4.06 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–4.09 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.17 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.60 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.61 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+4.50+ atom. In the second As3- site, As3- is bonded in a 2-coordinate geometry to six Cs1+ and two Nb+4.50+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+4.50+ atom. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one Nb+4.50+ atom. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one Nb+4.50+ atom. In the sixth As3- site, As3- is bonded in a 2-coordinate geometry to seven Cs1+ and two Nb+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsBr2F7 by Materials Project

CsBr2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.33 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.84–2.15 Å. In the second Br site, Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.83–2.16 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the second F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and one Br atom. In the third F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and 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 trigonal non-coplanar geometry to one Cs and two Br atoms. In the seventh F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbMg6 by Materials Project

CsRbMg6 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Cs–Rb bond lengths are 3.77 Å. There are a spread of Cs–Mg bond distances ranging from 3.96–4.27 Å. Rb is bonded in a 8-coordinate geometry to two equivalent Cs and seven Mg atoms. There are a spread of Rb–Mg bond distances ranging from 3.91–4.27 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Cs, one Rb, and six Mg atoms. There are two shorter (3.02 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 7-coordinate geometry to one Cs and six Mg atoms. There are two shorter (3.02 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, two equivalent Rb, and four Mg atoms. Both Mg–Mg bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, two equivalent Rb, and four Mg atoms. There are one shorter (3.03 Å) and one longer (3.11 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZrOF5 by Materials Project

CsZrOF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to one O and ten F atoms. The Cs–O bond length is 3.46 Å. There are a spread of Cs–F bond distances ranging from 3.04–3.68 Å. Zr is bonded in a 8-coordinate geometry to one O and seven F atoms. The Zr–O bond length is 2.28 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.29 Å. O is bonded in a single-bond geometry to one Cs and one Zr atom. There are five inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and one Zr atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Zr atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to one Cs and two equivalent Zr atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to three equivalent Cs and one Zr atom. In the fifth F site, F is bonded in a distorted water-like geometry to two equivalent Cs and two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Na6Al6Ge7O30 by Materials Project

Cs2Na6Al6Ge7O30 crystallizes in the trigonal P3 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 equivalent O atoms. There are three shorter (3.19 Å) and three longer (3.64 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (3.19 Å) and three longer (3.65 Å) Cs–O bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with three AlO4 tetrahedra, corners with three GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one GeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent GeO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with three AlO4 tetrahedra, and corners with three GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with four GeO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with four GeO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with four AlO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with four AlO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. In the third Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with six equivalent NaO5 trigonal bipyramids and edges with three equivalent NaO5 square pyramids. There is three shorter (1.86 Å) and three longer (1.88 Å) Ge–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Na and one Ge atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Ge atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one Al, and one Ge atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one Al, and one Ge atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Al, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHg by Materials Project

CsHg is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 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 seven Hg atoms. There are a spread of Cs–Hg bond distances ranging from 4.02–4.44 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Hg atoms. There are a spread of Cs–Hg bond distances ranging from 3.95–4.37 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to seven Cs and two equivalent Hg atoms. There are one shorter (3.09 Å) and one longer (3.14 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 9-coordinate geometry to seven Cs and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SbH2S4O by Materials Project

Cs3SbH2S4O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three H1+, seven S2-, and one O2- atom. There are a spread of Cs–H bond distances ranging from 3.35–3.50 Å. There are a spread of Cs–S bond distances ranging from 3.60–3.85 Å. The Cs–O bond length is 3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one H1+, seven S2-, and one O2- atom. The Cs–H bond length is 3.29 Å. There are a spread of Cs–S bond distances ranging from 3.68–4.00 Å. The Cs–O bond length is 3.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one H1+, four S2-, and two equivalent O2- atoms. The Cs–H bond length is 3.33 Å. There are a spread of Cs–S bond distances ranging from 3.47–3.76 Å. There are one shorter (3.32 Å) and one longer (3.43 Å) Cs–O bond lengths. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.35 Å) and three longer (2.37 Å) Sb–S bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to three Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cs1+ and one Sb5+ atom to form distorted edge-sharing SCs5Sb octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb5+ atom. O2- is bonded in a water-like geometry to four Cs1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa2 by Materials Project

Na2Cs is Hexagonal Laves structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to four equivalent Cs and twelve Na atoms. There are a spread of Cs–Cs bond distances ranging from 4.73–4.79 Å. There are a spread of Cs–Na bond distances ranging from 4.55–4.58 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra. There are two shorter (3.88 Å) and four longer (3.89 Å) Na–Na bond lengths. In the second Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.89–3.91 Å. In the third Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra. There are one shorter (3.88 Å) and one longer (3.90 Å) Na–Na bond lengths. In the fourth Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiPb4 by Materials Project

Cs3LiPb4 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 2-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.06–4.45 Å. In the second 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 3.89–4.21 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.16 Å) and four longer (3.26 Å) Li–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 Li, and three Pb atoms. There are two shorter (3.14 Å) and one longer (3.25 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Li, and three Pb atoms. The Pb–Pb bond length is 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6C by Materials Project

CsMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to two equivalent Cs and ten Mg atoms. Both Cs–Cs bond lengths are 3.38 Å. There are a spread of Cs–Mg bond distances ranging from 3.46–4.23 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Cs, two equivalent Mg, and two equivalent C atoms. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–C bond lengths are 2.26 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.38 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Cs, three Mg, and one C atom. The Mg–Mg bond length is 3.39 Å. The Mg–C bond length is 2.36 Å. In the fourth Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form a mixture of face and corner-sharing MgCs2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.38 Å. C is bonded in a 6-coordinate geometry to six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Fukushima Daiichi reactor source term attribution using cesium isotope ratios from contaminated environmental samples

Source term attribution of environmental contamination following the Fukushima Daiichi Nuclear Power Plant (FDNPP) disaster is complicated by a large number of possible similar emission source terms (e.g. FDNPP reactor cores 1–3 and spent fuel ponds 1–4). Cesium isotopic analyses can be utilized to discriminate between environmental contamination from different FDNPP source terms and, if samples are sufficiently temporally resolved, potentially provide insights into the extent of reactor core damage at a given time. In this work, rice, soil, mushroom, and soybean samples taken 100–250 km from the FDNPP site were dissolved using microwave digestion. Radiocesium was extracted and purified using two sequential ammonium molybdophosphate-polyacrylonitrile columns, following which 135 Cs/ 137 Cs isotope ratios were measured using thermal ionization mass spectrometry (TIMS). Results were compared with data reported previously from locations to the northwest of FDNPP and 30 km to the south of FDNPP. 135 Cs/ 137 Cs isotope ratios from samples 100–250 km to the southwest of the FDNPP site show a consistent value of 0.376 ± 0.008. 135 Cs/ 137 Cs versus 134 Cs/ 137 Cs correlation plots suggest that radiocesium to the southwest is derived from a mixture of FDNPP reactor cores 1, 2, and 3. Conclusions from the cesium isotopic data are in agreement with those derived independently based upon the event chronology combined with meteorological conditions at the time of the disaster. In conclusion, cesium isotopic analyses provide a powerful tool for source term discrimination of environmental radiocesium contamination at the FDNPP site. For higher precision source term attribution and forensic determination of the FDNPP core conditions based upon cesium, analyses of a larger number of samples from locations to the north and south of the FDNPP site (particularly time-resolved air filter samples) are needed. Published in 2016. This article is a U.S. Government work and is in the public domain in the USA.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗