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DOE OSTI2020

Materials Data on Cs3InP2 by Materials Project

Cs3InP2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.53–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.99 Å. In the third 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 3.48–3.91 Å. In the fourth 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 3.60–4.06 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.49–4.23 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 3.47–3.78 Å. In the seventh Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted CsP4 tetrahedra that share corners with four InP4 tetrahedra and an edgeedge with one InP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.41–3.79 Å. In the eighth 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 3.55–3.97 Å. In the ninth 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 3.62–4.06 Å. In the tenth 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 3.56–3.97 Å. In the eleventh 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 3.60–4.16 Å. In the twelfth 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 3.67–4.08 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one CsP4 tetrahedra, an edgeedge with one CsP4 tetrahedra, and edges with two InP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.65–2.71 Å. In the second In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent CsP4 tetrahedra and edges with two InP4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) In–P bond lengths. In the third In3+ site, In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.47–2.61 Å. In the fourth In3+ site, In3+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.48–2.64 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to five Cs1+ and two In3+ atoms. In the fourth P3- site, P3- is bonded in a 2-coordinate geometry to seven Cs1+ and two equivalent In3+ atoms. In the fifth P3- site, P3- is bonded in a 7-coordinate geometry to six Cs1+ and two In3+ atoms. In the sixth P3- site, P3- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent In3+ atoms. In the seventh P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom. In the eighth P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom.

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Materials Data on Cs3Pb4Au by Materials Project

Cs3AuPb4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to one Au and eight Pb atoms. The Cs–Au bond length is 3.70 Å. There are a spread of Cs–Pb bond distances ranging from 3.97–4.38 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Au and eight Pb atoms. Both Cs–Au bond lengths are 3.89 Å. There are a spread of Cs–Pb bond distances ranging from 4.05–4.39 Å. Au is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. All Au–Pb bond lengths are 2.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. There are two shorter (3.12 Å) and one longer (3.30 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. The Pb–Pb bond length is 3.28 Å.

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Materials Data on Cs5Hg19 by Materials Project

Cs5Hg19 crystallizes in the tetragonal I4/m 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 seventeen Hg atoms. There are a spread of Cs–Hg bond distances ranging from 3.88–4.39 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are eight shorter (3.98 Å) and eight longer (4.27 Å) Cs–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to five Cs and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.16–3.29 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four Cs and six Hg atoms. There are two shorter (3.36 Å) and one longer (3.42 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a distorted cuboctahedral geometry to four equivalent Cs and eight equivalent Hg atoms.

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Materials Data on Cs8Tl8O by Materials Project

Cs8Tl8O crystallizes in the trigonal R-3 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 Tl atoms. There are three shorter (3.94 Å) and three longer (4.02 Å) Cs–Tl bond lengths. In the second Cs site, Cs is bonded in a single-bond geometry to five Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 4.00–4.42 Å. The Cs–O bond length is 2.95 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Cs and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.24 Å. In the second Tl site, Tl is bonded in a 10-coordinate geometry to five Cs and five Tl atoms. There are two shorter (3.23 Å) and two longer (3.34 Å) Tl–Tl bond lengths. O is bonded in an octahedral geometry to six equivalent Cs atoms.

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Materials Data on Cs3Bi by Materials Project

BiCs3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to four equivalent Cs and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing CsCs4Bi4 tetrahedra. All Cs–Cs bond lengths are 4.13 Å. All Cs–Bi bond lengths are 4.13 Å. In the second Cs site, Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Cs atoms.

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Materials Data on Cs7Cd3Br13 by Materials Project

Cs7Cd3Br13 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are eleven inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the fifth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.70–4.03 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.55–3.83 Å. In the tenth Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Br1- atoms. All Cs–Br bond lengths are 4.07 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the third Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Cd–Br bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to six Br1- atoms to form corner-sharing CdBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Br bond lengths are 2.85 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cd2+ atom. In the second Br1- site, Br1- is bonded to five Cs1+ and one Cd2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one Cd2+ atom. In the fourth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Cd2+ atoms to form BrCs4Cd2 octahedra that share corners with two equivalent BrCs4Cd2 octahedra and faces with eight equivalent BrCs5Cd octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on CsVGa(PO5)2 by Materials Project

CsVGa(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.65 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs, one V, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one V, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Ga, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one V atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs, one Ga, and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Cs and one V atom.

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Materials Data on Cs3Ni by Materials Project

Cs3Ni is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and four equivalent Ni atoms. There are four shorter (4.42 Å) and four longer (4.55 Å) Cs–Cs bond lengths. All Cs–Ni bond lengths are 4.42 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight equivalent Cs atoms. Ni is bonded in a 8-coordinate geometry to eight equivalent Cs atoms.

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Materials Data on Cs3Sn4Au by Materials Project

Cs3AuSn4 crystallizes in the orthorhombic Pmmn 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 three Sn atoms. There are one shorter (3.76 Å) and two longer (3.88 Å) Cs–Sn bond lengths. In the second Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Au and four equivalent Sn atoms. Both Cs–Au bond lengths are 4.01 Å. There are two shorter (3.77 Å) and two longer (4.34 Å) Cs–Sn bond lengths. Au is bonded in a 6-coordinate geometry to two equivalent Cs and four Sn atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four Cs, one Au, and three Sn atoms. There are two shorter (3.00 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to one Cs, one Au, and two equivalent Sn atoms.

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Materials Data on Cs3Ac by Materials Project

Cs3Ac is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent Ac atoms. All Cs–Cs bond lengths are 4.75 Å. All Cs–Ac bond lengths are 4.75 Å. In the second Cs site, Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. Ac is bonded in a body-centered cubic geometry to eight equivalent Cs atoms.

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Materials Data on CsZn8 by Materials Project

CsZn8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to two equivalent Cs and fifteen Zn atoms. Both Cs–Cs bond lengths are 3.43 Å. There are a spread of Cs–Zn bond distances ranging from 3.38–4.08 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Zn atoms. There are four shorter (2.69 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to four equivalent Cs and six Zn atoms. All Zn–Zn bond lengths are 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Zn atoms. There are four shorter (2.79 Å) and four longer (2.85 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 9-coordinate geometry to one Cs and eight Zn atoms. There are four shorter (2.76 Å) and four longer (2.80 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to one Cs and eight Zn atoms. There are one shorter (2.52 Å) and one longer (2.89 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Cs and eight Zn atoms. The Zn–Zn bond length is 3.00 Å.

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Materials Data on Cs2MgZr(PO4)3 by Materials Project

Cs2MgZr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.42 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.36 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Mg–O bond lengths. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.14 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–41°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Cs, one Mg, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs, one Mg, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to three Cs, one Zr, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zr, and one P atom.

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Materials Data on Cs2In(IO3)6 by Materials Project

Cs2In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.32 Å. In is bonded in an octahedral geometry to six O atoms. There are four shorter (2.17 Å) and two longer (2.18 Å) In–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Cs, one In, and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cs and one I atom. The O–I bond length is 1.84 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

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Materials Data on CsU2(AsO9)2 by Materials Project

CsU2(AsO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.83 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.28 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.30 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. All As–O bond lengths are 1.72 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one U atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Cs and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cs and one O atom. The O–O bond length is 1.22 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Cs and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one O atom. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom.

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Materials Data on Cs2FeCl5O by Materials Project

Cs2FeOCl5 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 11-coordinate geometry to two equivalent O and nine Cl atoms. Both Cs–O bond lengths are 3.68 Å. There are eight shorter (3.62 Å) and one longer (3.95 Å) Cs–Cl bond lengths. In the second Cs site, Cs is bonded in a distorted q6 geometry to ten Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.83 Å. Fe is bonded in an octahedral geometry to one O and five Cl atoms. The Fe–O bond length is 1.79 Å. There are one shorter (2.29 Å) and four longer (2.40 Å) Fe–Cl bond lengths. O is bonded in a single-bond geometry to two equivalent Cs and one Fe atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three Cs and one Fe atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four Cs and one Fe atom.

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Materials Data on CsOs2O9 by Materials Project

CsOs2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to fourteen O atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.67 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (1.74 Å) and one longer (2.29 Å) Os–O bond lengths. In the second Os site, Os is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Os–O bond distances ranging from 1.74–2.20 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Os atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Os atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs and two Os atoms. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the eighth O site, O is bonded in a single-bond geometry to one Cs and one Os atom. In the ninth O site, O is bonded in a single-bond geometry to one Cs and one Os atom.

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DOE OSTI2020

Materials Data on CsDyN4O15 by Materials Project

CsDyN4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 3-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.66 Å. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.54 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one Dy, and one N atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs, one Dy, and one N atom. In the third O site, O is bonded in a single-bond geometry to one Cs and one N atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Cs, one Dy, and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one N atom. In the seventh O site, O is bonded in a water-like geometry to one Dy and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cs and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cs, one Dy, and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Cs, one Dy, and one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.33 Å) O–O bond length. In the fourteenth O site, O is bonded in a water-like geometry to one Dy and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Alteration of the Cesium-137 soil profile by wild boar rooting after the Fukushima Daiichi Nuclear Power Plant accident

Large amounts of Cesium-137 ( 137 Cs, physical half-life ca. 30 years) were released into the environment from the 2011 Fukushima Daiichi Nuclear Power Plant (FDNPP) accident in Japan. Initially contaminants from the accident were deposited on the surface soil layers in terrestrial ecosystems, but over time vertical migration of 137 Cs has occurred, with most 137 Cs now distributed a few centimeters below the soil surface. Wild boar (Sus scrofa) rooting likely alters the distribution of contaminants in soil profiles. Such impacts may be particularly pronounced in areas contaminated from the FDNPP accident, given the increase in abundance of wild boar in these areas. Our objective was to determine whether rooting by wild boar alters the distribution of 137 Cs contamination within soil profiles through collection of soil cores from control sites and two different types of rooting samples, “new depressions” and “old depressions” within the difficult-to-return zone surrounding the FDNPP. The 137 Cs ratio [activity concentration of 137 Cs at each depth / the maximum activity concentration of 137 Cs in each core sample] rapidly decreased after reaching a peak at the control sites. However, the 137 Cs ratio at all rooted sites decreased more slowly, and 137 Cs was distributed deeper into the soil layers than control sites, across both new and old rooting sites. Moreover, the 137 Cs soil profiles varied greatly among core samples and sampling sites. Furthermore, these results demonstrate that soil disturbance from wild boar rooting can directly influence the distribution of contaminants within soil profiles. However, the extent to which deeper layers are affected by contamination depends on the unique characteristics (i.e., depth of rooting) of each wild boar rooting disturbance. Further studies are needed to examine the effects of long-term rooting on the alteration of 137 Cs in soil profiles.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗