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DOE OSTI2020

Materials Data on Zn6B6Ir11 by Materials Project

Ir11Zn6B6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.78 Å. All Ir–B bond lengths are 2.22 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.85 Å. All Ir–B bond lengths are 2.22 Å. In the third Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Zn and four B atoms. Both Ir–Zn bond lengths are 2.72 Å. There are two shorter (2.18 Å) and two longer (2.23 Å) Ir–B bond lengths. In the fourth Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.67–2.70 Å. Both Ir–B bond lengths are 2.14 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. In the second Zn site, Zn is bonded to eight equivalent Ir and two equivalent B atoms to form distorted face-sharing ZnB2Ir8 cuboctahedra. Both Zn–B bond lengths are 2.64 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to eight Ir, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.56 Å. Both Zn–B bond lengths are 2.69 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to six Ir atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Ir and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZn5 by Materials Project

SrZn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to seventeen Zn atoms. There are a spread of Sr–Zn bond distances ranging from 3.29–3.78 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to three equivalent Sr and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.94 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Sr and seven Zn atoms. There are two shorter (2.60 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Sr and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.66 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Sr and seven Zn atoms. Both Zn–Zn bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Y2Zn17 by Materials Project

Y2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.11–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Y and nine Zn atoms to form distorted ZnY3Zn9 cuboctahedra that share corners with twenty-three ZnY2Zn10 cuboctahedra, edges with ten ZnY2Zn10 cuboctahedra, and faces with twenty ZnY3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.87 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Y and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.97 Å. In the third Zn site, Zn is bonded to two equivalent Y and ten Zn atoms to form ZnY2Zn10 cuboctahedra that share corners with twenty-two ZnY2Zn10 cuboctahedra, edges with ten ZnY2Zn10 cuboctahedra, and faces with eighteen ZnY3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded to two equivalent Y and ten Zn atoms to form distorted ZnY2Zn10 cuboctahedra that share corners with twenty-four ZnY2Zn10 cuboctahedra, edges with five ZnY2Zn10 cuboctahedra, and faces with twenty-one ZnY3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å.

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DOE OSTI2020

Materials Data on La2Zn17 by Materials Project

La2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.19–3.50 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent La and nine Zn atoms to form distorted ZnLa3Zn9 cuboctahedra that share corners with twenty-three ZnLa2Zn10 cuboctahedra, edges with ten ZnLa2Zn10 cuboctahedra, and faces with twenty ZnLa3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.89 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one La and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.96 Å. In the third Zn site, Zn is bonded to two equivalent La and ten Zn atoms to form ZnLa2Zn10 cuboctahedra that share corners with twenty-two ZnLa2Zn10 cuboctahedra, edges with ten ZnLa2Zn10 cuboctahedra, and faces with eighteen ZnLa3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å. In the fourth Zn site, Zn is bonded to two equivalent La and ten Zn atoms to form distorted ZnLa2Zn10 cuboctahedra that share corners with twenty-four ZnLa2Zn10 cuboctahedra, edges with five ZnLa2Zn10 cuboctahedra, and faces with twenty-one ZnLa3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Zn17 by Materials Project

Pr2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.16–3.49 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Pr and nine Zn atoms to form distorted ZnPr3Zn9 cuboctahedra that share corners with twenty-three ZnPr2Zn10 cuboctahedra, edges with ten ZnPr2Zn10 cuboctahedra, and faces with twenty ZnPr3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.89 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Pr and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.96 Å. In the third Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form ZnPr2Zn10 cuboctahedra that share corners with twenty-two ZnPr2Zn10 cuboctahedra, edges with ten ZnPr2Zn10 cuboctahedra, and faces with eighteen ZnPr3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.61 Å. In the fourth Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form distorted ZnPr2Zn10 cuboctahedra that share corners with twenty-four ZnPr2Zn10 cuboctahedra, edges with five ZnPr2Zn10 cuboctahedra, and faces with twenty-one ZnPr3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å.

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Materials Data on Nd2Zn17 by Materials Project

Nd2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.15–3.48 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Nd and nine Zn atoms to form distorted ZnNd3Zn9 cuboctahedra that share corners with twenty-three ZnNd2Zn10 cuboctahedra, edges with ten ZnNd2Zn10 cuboctahedra, and faces with twenty ZnNd3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.88 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Nd and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.96 Å. In the third Zn site, Zn is bonded to two equivalent Nd and ten Zn atoms to form ZnNd2Zn10 cuboctahedra that share corners with twenty-two ZnNd2Zn10 cuboctahedra, edges with ten ZnNd2Zn10 cuboctahedra, and faces with eighteen ZnNd3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.60 Å. In the fourth Zn site, Zn is bonded to two equivalent Nd and ten Zn atoms to form distorted ZnNd2Zn10 cuboctahedra that share corners with twenty-four ZnNd2Zn10 cuboctahedra, edges with five ZnNd2Zn10 cuboctahedra, and faces with twenty-one ZnNd3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Zn17 by Materials Project

Sm2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.13–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Sm and nine Zn atoms to form distorted ZnSm3Zn9 cuboctahedra that share corners with twenty-three ZnSm2Zn10 cuboctahedra, edges with ten ZnSm2Zn10 cuboctahedra, and faces with twenty ZnSm3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.88 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Sm and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.97 Å. In the third Zn site, Zn is bonded to two equivalent Sm and ten Zn atoms to form ZnSm2Zn10 cuboctahedra that share corners with twenty-two ZnSm2Zn10 cuboctahedra, edges with ten ZnSm2Zn10 cuboctahedra, and faces with eighteen ZnSm3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.60 Å. In the fourth Zn site, Zn is bonded to two equivalent Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with twenty-four ZnSm2Zn10 cuboctahedra, edges with five ZnSm2Zn10 cuboctahedra, and faces with twenty-one ZnSm3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Zn17 by Materials Project

Ho2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.10–3.45 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Ho and nine Zn atoms to form distorted ZnHo3Zn9 cuboctahedra that share corners with twenty-three ZnHo2Zn10 cuboctahedra, edges with ten ZnHo2Zn10 cuboctahedra, and faces with twenty ZnHo3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.86 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Ho and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.98 Å. In the third Zn site, Zn is bonded to two equivalent Ho and ten Zn atoms to form ZnHo2Zn10 cuboctahedra that share corners with twenty-two ZnHo2Zn10 cuboctahedra, edges with ten ZnHo2Zn10 cuboctahedra, and faces with eighteen ZnHo3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded to two equivalent Ho and ten Zn atoms to form distorted ZnHo2Zn10 cuboctahedra that share corners with twenty-four ZnHo2Zn10 cuboctahedra, edges with five ZnHo2Zn10 cuboctahedra, and faces with twenty-one ZnHo3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Zn17 by Materials Project

Tm2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.09–3.45 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Tm and nine Zn atoms to form distorted ZnTm3Zn9 cuboctahedra that share corners with twenty-three ZnTm2Zn10 cuboctahedra, edges with ten ZnTm2Zn10 cuboctahedra, and faces with twenty ZnTm3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.86 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Tm and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.98 Å. In the third Zn site, Zn is bonded to two equivalent Tm and ten Zn atoms to form ZnTm2Zn10 cuboctahedra that share corners with twenty-two ZnTm2Zn10 cuboctahedra, edges with ten ZnTm2Zn10 cuboctahedra, and faces with eighteen ZnTm3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded to two equivalent Tm and ten Zn atoms to form distorted ZnTm2Zn10 cuboctahedra that share corners with twenty-four ZnTm2Zn10 cuboctahedra, edges with five ZnTm2Zn10 cuboctahedra, and faces with twenty-one ZnTm3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Zn17 by Materials Project

Lu2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Lu–Zn bond distances ranging from 3.08–3.44 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Lu and nine Zn atoms to form distorted ZnLu3Zn9 cuboctahedra that share corners with twenty-three ZnLu2Zn10 cuboctahedra, edges with ten ZnLu2Zn10 cuboctahedra, and faces with twenty ZnLu3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.86 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Lu and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.98 Å. In the third Zn site, Zn is bonded to two equivalent Lu and ten Zn atoms to form ZnLu2Zn10 cuboctahedra that share corners with twenty-two ZnLu2Zn10 cuboctahedra, edges with ten ZnLu2Zn10 cuboctahedra, and faces with eighteen ZnLu3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.58 Å. In the fourth Zn site, Zn is bonded to two equivalent Lu and ten Zn atoms to form distorted ZnLu2Zn10 cuboctahedra that share corners with twenty-four ZnLu2Zn10 cuboctahedra, edges with five ZnLu2Zn10 cuboctahedra, and faces with twenty-one ZnLu3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrZn22 by Materials Project

ZrZn22 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are twelve shorter (3.03 Å) and four longer (3.07 Å) Zr–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form a mixture of edge, corner, and face-sharing ZnZn12 cuboctahedra. There are six shorter (2.51 Å) and six longer (2.84 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.97 Å. In the third Zn site, Zn is bonded to twelve Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.68–2.84 Å. In the fourth Zn site, Zn is bonded to one Zr and eleven Zn atoms to form a mixture of edge, corner, and face-sharing ZnZrZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.96 Å.

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Materials Data on Er2Zn17 by Materials Project

Er2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.10–3.45 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Er and nine Zn atoms to form distorted ZnEr3Zn9 cuboctahedra that share corners with twenty-three ZnEr2Zn10 cuboctahedra, edges with ten ZnEr2Zn10 cuboctahedra, and faces with twenty ZnEr3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.86 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Er and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.98 Å. In the third Zn site, Zn is bonded to two equivalent Er and ten Zn atoms to form ZnEr2Zn10 cuboctahedra that share corners with twenty-two ZnEr2Zn10 cuboctahedra, edges with ten ZnEr2Zn10 cuboctahedra, and faces with eighteen ZnEr3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded to two equivalent Er and ten Zn atoms to form distorted ZnEr2Zn10 cuboctahedra that share corners with twenty-four ZnEr2Zn10 cuboctahedra, edges with five ZnEr2Zn10 cuboctahedra, and faces with twenty-one ZnEr3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2Zn17 by Materials Project

Dy2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.11–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Dy and nine Zn atoms to form distorted ZnDy3Zn9 cuboctahedra that share corners with twenty-three ZnDy2Zn10 cuboctahedra, edges with ten ZnDy2Zn10 cuboctahedra, and faces with twenty ZnDy3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.87 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Dy and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.98 Å. In the third Zn site, Zn is bonded to two equivalent Dy and ten Zn atoms to form ZnDy2Zn10 cuboctahedra that share corners with twenty-two ZnDy2Zn10 cuboctahedra, edges with ten ZnDy2Zn10 cuboctahedra, and faces with eighteen ZnDy3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded to two equivalent Dy and ten Zn atoms to form distorted ZnDy2Zn10 cuboctahedra that share corners with twenty-four ZnDy2Zn10 cuboctahedra, edges with five ZnDy2Zn10 cuboctahedra, and faces with twenty-one ZnDy3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Zn17 by Materials Project

U2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.12–3.43 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent U and nine Zn atoms to form distorted ZnU3Zn9 cuboctahedra that share corners with twenty-three ZnU2Zn10 cuboctahedra, edges with ten ZnU2Zn10 cuboctahedra, and faces with twenty ZnU3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.86 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to one U and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.99 Å. In the third Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form distorted ZnU2Zn10 cuboctahedra that share corners with twenty-two ZnU2Zn10 cuboctahedra, edges with ten ZnU2Zn10 cuboctahedra, and faces with eighteen ZnU3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form distorted ZnU2Zn10 cuboctahedra that share corners with twenty-four ZnU2Zn10 cuboctahedra, edges with five ZnU2Zn10 cuboctahedra, and faces with twenty-one ZnU3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Zn17 by Materials Project

Th2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.16–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Th and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnTh2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.77 Å. In the second Zn site, Zn is bonded to two equivalent Th and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnTh2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.97 Å. In the third Zn site, Zn is bonded to three equivalent Th and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnTh3Zn9 cuboctahedra. There are two shorter (2.59 Å) and one longer (2.89 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one Th and thirteen Zn atoms. The Zn–Zn bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zn17 by Materials Project

Gd2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Gd–Zn bond distances ranging from 3.12–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Gd and nine Zn atoms to form distorted ZnGd3Zn9 cuboctahedra that share corners with twenty-three ZnGd2Zn10 cuboctahedra, edges with ten ZnGd2Zn10 cuboctahedra, and faces with twenty ZnGd3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.87 Å. In the second Zn site, Zn is bonded to two equivalent Gd and ten Zn atoms to form distorted ZnGd2Zn10 cuboctahedra that share corners with twenty-four ZnGd2Zn10 cuboctahedra, edges with five ZnGd2Zn10 cuboctahedra, and faces with twenty-one ZnGd3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the third Zn site, Zn is bonded to two equivalent Gd and ten Zn atoms to form ZnGd2Zn10 cuboctahedra that share corners with twenty-two ZnGd2Zn10 cuboctahedra, edges with ten ZnGd3Zn9 cuboctahedra, and faces with eighteen ZnGd3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.74 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one Gd and thirteen Zn atoms. The Zn–Zn bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn17 by Materials Project

Ce2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.14–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Ce and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.97 Å. In the second Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form ZnCe2Zn10 cuboctahedra that share corners with twenty-two ZnCe2Zn10 cuboctahedra, edges with ten ZnCe3Zn9 cuboctahedra, and faces with eighteen ZnCe2Zn10 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.65 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.77 Å. In the fourth Zn site, Zn is bonded to three equivalent Ce and nine Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Yb2Zn17 by Materials Project

Yb2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of Yb–Zn bond distances ranging from 3.06–3.45 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Yb and ten Zn atoms to form ZnYb2Zn10 cuboctahedra that share corners with fourteen ZnYb2Zn10 cuboctahedra, edges with six equivalent ZnYb3Zn9 cuboctahedra, and faces with ten ZnYb2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.75 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Yb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.71–3.04 Å. In the third Zn site, Zn is bonded to three equivalent Yb and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnYb3Zn9 cuboctahedra. There are two shorter (2.58 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Yb and thirteen Zn atoms. The Zn–Zn bond length is 2.73 Å.

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