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DOE OSTI2020

Materials Data on CaCdPb by Materials Project

CaCdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to six equivalent Cd and five Pb atoms. There are two shorter (3.50 Å) and four longer (3.77 Å) Ca–Cd bond lengths. There are one shorter (3.34 Å) and four longer (3.36 Å) Ca–Pb bond lengths. Cd is bonded in a 4-coordinate geometry to six equivalent Ca and four Pb atoms. There are two shorter (3.00 Å) and two longer (3.11 Å) Cd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Ca and six equivalent Cd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd2Te3 by Materials Project

K2Cd2Te3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.91 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of K–Te bond distances ranging from 3.47–3.89 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.53–4.27 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.44–3.97 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.67–4.05 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.51–4.01 Å. There are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are one shorter (2.89 Å) and three longer (2.90 Å) Cd–Te bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.83–3.10 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.85–2.95 Å. In the fourth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.81–3.02 Å. In the fifth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.87–2.92 Å. In the sixth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.81–3.06 Å. There are nine inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to five K1+ and three Cd2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two Cd2+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+ and three Cd2+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+ and two Cd2+ atoms. In the fifth Te2- site, Te2- is bonded to four K1+ and two Cd2+ atoms to form distorted TeK4Cd2 pentagonal pyramids that share a cornercorner with one TeK4Cd3 pentagonal bipyramid, an edgeedge with one TeK4Cd3 pentagonal bipyramid, and an edgeedge with one TeK4Cd2 pentagonal pyramid. In the sixth Te2- site, Te2- is bonded to four K1+ and three Cd2+ atoms to form a mixture of distorted face and edge-sharing TeK4Cd3 pentagonal bipyramids. In the seventh Te2- site, Te2- is bonded to four K1+ and three Cd2+ atoms to form distorted TeK4Cd3 pentagonal bipyramids that share a cornercorner with one TeK4Cd2 pentagonal pyramid, an edgeedge with one TeK4Cd3 pentagonal bipyramid, an edgeedge with one TeK4Cd2 pentagonal pyramid, and faces with two equivalent TeK4Cd3 pentagonal bipyramids. In the eighth Te2- site, Te2- is bonded in a 7-coordinate geometry to four K1+ and three Cd2+ atoms. In the ninth Te2- site, Te2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCd2 by Materials Project

CeCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded to two equivalent Ce and six equivalent Cd atoms to form CeCe2Cd6 hexagonal bipyramids that share corners with two equivalent CeCe2Cd6 hexagonal bipyramids, corners with six equivalent CdCe3Cd5 hexagonal bipyramids, edges with six equivalent CeCe2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdCe3Cd5 hexagonal bipyramids. Both Ce–Ce bond lengths are 3.09 Å. All Ce–Cd bond lengths are 3.24 Å. Cd is bonded to three equivalent Ce and five equivalent Cd atoms to form distorted CdCe3Cd5 hexagonal bipyramids that share corners with three equivalent CeCe2Cd6 hexagonal bipyramids, corners with five equivalent CdCe3Cd5 hexagonal bipyramids, edges with nine equivalent CeCe2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdCe3Cd5 hexagonal bipyramids. There are two shorter (3.09 Å) and three longer (3.25 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3AsI3 by Materials Project

Cd3AsI3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.84 Å) and two longer (2.99 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent As3- and two I1- atoms to form corner-sharing CdAs2I2 tetrahedra. Both Cd–As bond lengths are 2.60 Å. There are one shorter (3.02 Å) and one longer (3.09 Å) Cd–I bond lengths. In the third Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.86 Å) and two longer (2.96 Å) Cd–I bond lengths. As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSnAs2 by Materials Project

CdSnAs2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.74 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 trigonal pyramids that share corners with three equivalent CdAs4 tetrahedra, corners with three equivalent SnAs4 tetrahedra, and corners with six equivalent CdAs4 trigonal pyramids. There are a spread of Cd–As bond distances ranging from 2.66–2.86 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.74 Å. In the fourth Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Cd–As bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.75 Å. In the sixth Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent SnAs4 tetrahedra and corners with nine CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.72 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with three equivalent CdAs4 tetrahedra and corners with nine SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.61–2.87 Å. In the second Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Sn–As bond lengths. In the third Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. All Sn–As bond lengths are 2.72 Å. In the fourth Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.71–2.73 Å. In the fifth Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.73 Å) Sn–As bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with nine SnAs4 tetrahedra and corners with three equivalent CdAs4 trigonal pyramids. There are a spread of Sn–As bond distances ranging from 2.75–2.84 Å. There are twelve inequivalent As3- sites. In the first As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the second As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the third As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the fourth As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the fifth As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the sixth As3- site, As3- is bonded to one Cd2+ and three equivalent Sn4+ atoms to form AsCdSn3 tetrahedra that share corners with nine AsSn4 tetrahedra and corners with three equivalent AsCd4 trigonal pyramids. In the seventh As3- site, As3- is bonded to four Cd2+ atoms to form AsCd4 trigonal pyramids that share corners with six AsCdSn3 tetrahedra and corners with six equivalent AsCd4 trigonal pyramids. In the eighth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the ninth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the tenth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the eleventh As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the twelfth As3- site, As3- is bonded to three equivalent Cd2+ and one Sn4+ atom to form corner-sharing AsCd3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCd2 by Materials Project

SrCd2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent Cd atoms. There are a spread of Sr–Cd bond distances ranging from 3.52–3.72 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCd2 by Materials Project

LuCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded to two equivalent Lu and twelve equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing LuLu2Cd12 cuboctahedra. Both Lu–Lu bond lengths are 3.37 Å. There are six shorter (3.29 Å) and six longer (3.34 Å) Lu–Cd bond lengths. Cd is bonded in a 11-coordinate geometry to six equivalent Lu and five equivalent Cd atoms. There are three shorter (2.86 Å) and two longer (3.37 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCd2 by Materials Project

CeCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce and twelve equivalent Cd atoms. Both Ce–Ce bond lengths are 3.30 Å. All Ce–Cd bond lengths are 3.41 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Ce and five equivalent Cd atoms. There are three shorter (2.98 Å) and two longer (3.30 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcCd3 by Materials Project

AcCd3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Cd atoms to form a mixture of distorted face and corner-sharing AcCd12 cuboctahedra. There are six shorter (3.43 Å) and six longer (3.61 Å) Ac–Cd bond lengths. Cd is bonded in a 10-coordinate geometry to four equivalent Ac and six equivalent Cd atoms. There are four shorter (3.17 Å) and two longer (3.24 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CdC by Materials Project

Ti2CdC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Cd and three equivalent C atoms. All Ti–Cd bond lengths are 3.08 Å. All Ti–C bond lengths are 2.12 Å. Cd is bonded to six equivalent Ti and six equivalent Cd atoms to form CdTi6Cd6 cuboctahedra that share corners with six equivalent CdTi6Cd6 cuboctahedra, corners with six equivalent CTi6 octahedra, edges with six equivalent CdTi6Cd6 cuboctahedra, edges with six equivalent CTi6 octahedra, and faces with six equivalent CdTi6Cd6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. All Cd–Cd bond lengths are 3.11 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent CdTi6Cd6 cuboctahedra, edges with six equivalent CdTi6Cd6 cuboctahedra, and edges with six equivalent CTi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCd by Materials Project

HfCd is beta Cu3Ti-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Cd atoms to form HfHf8Cd4 cuboctahedra that share corners with four equivalent HfHf8Cd4 cuboctahedra, corners with eight equivalent CdHf4Cd8 cuboctahedra, edges with eight equivalent HfHf8Cd4 cuboctahedra, edges with sixteen equivalent CdHf4Cd8 cuboctahedra, faces with six equivalent CdHf4Cd8 cuboctahedra, and faces with twelve equivalent HfHf8Cd4 cuboctahedra. There are four shorter (3.06 Å) and four longer (3.09 Å) Hf–Hf bond lengths. All Hf–Cd bond lengths are 3.22 Å. Cd is bonded to four equivalent Hf and eight equivalent Cd atoms to form CdHf4Cd8 cuboctahedra that share corners with four equivalent CdHf4Cd8 cuboctahedra, corners with eight equivalent HfHf8Cd4 cuboctahedra, edges with eight equivalent CdHf4Cd8 cuboctahedra, edges with sixteen equivalent HfHf8Cd4 cuboctahedra, faces with six equivalent HfHf8Cd4 cuboctahedra, and faces with twelve equivalent CdHf4Cd8 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.16 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCd2 by Materials Project

TmCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tm is bonded to two equivalent Tm and six equivalent Cd atoms to form TmTm2Cd6 hexagonal bipyramids that share corners with two equivalent TmTm2Cd6 hexagonal bipyramids, corners with six equivalent CdTm3Cd5 hexagonal bipyramids, edges with six equivalent TmTm2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdTm3Cd5 hexagonal bipyramids. Both Tm–Tm bond lengths are 3.20 Å. All Tm–Cd bond lengths are 3.12 Å. Cd is bonded to three equivalent Tm and five equivalent Cd atoms to form distorted CdTm3Cd5 hexagonal bipyramids that share corners with three equivalent TmTm2Cd6 hexagonal bipyramids, corners with five equivalent CdTm3Cd5 hexagonal bipyramids, edges with nine equivalent TmTm2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdTm3Cd5 hexagonal bipyramids. There are three shorter (3.14 Å) and two longer (3.20 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCd2 by Materials Project

NdCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd is bonded to two equivalent Nd and twelve equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing NdNd2Cd12 cuboctahedra. Both Nd–Nd bond lengths are 3.45 Å. There are six shorter (3.41 Å) and six longer (3.43 Å) Nd–Cd bond lengths. Cd is bonded in a 11-coordinate geometry to six equivalent Nd and five equivalent Cd atoms. There are three shorter (2.95 Å) and two longer (3.45 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCd2 by Materials Project

LuCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded to two equivalent Lu and six equivalent Cd atoms to form LuLu2Cd6 hexagonal bipyramids that share corners with two equivalent LuLu2Cd6 hexagonal bipyramids, corners with six equivalent CdLu3Cd5 hexagonal bipyramids, edges with six equivalent LuLu2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdLu3Cd5 hexagonal bipyramids. Both Lu–Lu bond lengths are 3.22 Å. All Lu–Cd bond lengths are 3.11 Å. Cd is bonded to three equivalent Lu and five equivalent Cd atoms to form distorted CdLu3Cd5 hexagonal bipyramids that share corners with three equivalent LuLu2Cd6 hexagonal bipyramids, corners with five equivalent CdLu3Cd5 hexagonal bipyramids, edges with nine equivalent LuLu2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdLu3Cd5 hexagonal bipyramids. There are three shorter (3.12 Å) and two longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCd2 by Materials Project

HoCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho is bonded to two equivalent Ho and six equivalent Cd atoms to form HoHo2Cd6 hexagonal bipyramids that share corners with two equivalent HoHo2Cd6 hexagonal bipyramids, corners with six equivalent CdHo3Cd5 hexagonal bipyramids, edges with six equivalent HoHo2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdHo3Cd5 hexagonal bipyramids. Both Ho–Ho bond lengths are 3.24 Å. All Ho–Cd bond lengths are 3.14 Å. Cd is bonded to three equivalent Ho and five equivalent Cd atoms to form distorted CdHo3Cd5 hexagonal bipyramids that share corners with three equivalent HoHo2Cd6 hexagonal bipyramids, corners with five equivalent CdHo3Cd5 hexagonal bipyramids, edges with nine equivalent HoHo2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdHo3Cd5 hexagonal bipyramids. There are three shorter (3.15 Å) and two longer (3.24 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCd by Materials Project

ZrCd crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Cd atoms to form ZrZr8Cd4 cuboctahedra that share corners with four equivalent ZrZr8Cd4 cuboctahedra, corners with eight equivalent CdZr4Cd8 cuboctahedra, edges with eight equivalent ZrZr8Cd4 cuboctahedra, edges with sixteen equivalent CdZr4Cd8 cuboctahedra, faces with six equivalent CdZr4Cd8 cuboctahedra, and faces with twelve equivalent ZrZr8Cd4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.16 Å) Zr–Zr bond lengths. All Zr–Cd bond lengths are 3.23 Å. Cd is bonded to four equivalent Zr and eight equivalent Cd atoms to form CdZr4Cd8 cuboctahedra that share corners with four equivalent CdZr4Cd8 cuboctahedra, corners with eight equivalent ZrZr8Cd4 cuboctahedra, edges with eight equivalent CdZr4Cd8 cuboctahedra, edges with sixteen equivalent ZrZr8Cd4 cuboctahedra, faces with six equivalent ZrZr8Cd4 cuboctahedra, and faces with twelve equivalent CdZr4Cd8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.16 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cd by Materials Project

Zr2Cd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Cd atoms to form ZrZr8Cd4 cuboctahedra that share corners with four equivalent CdZr8Cd4 cuboctahedra, corners with eight equivalent ZrZr8Cd4 cuboctahedra, edges with twelve equivalent ZrZr8Cd4 cuboctahedra, edges with twelve equivalent CdZr8Cd4 cuboctahedra, faces with five equivalent CdZr8Cd4 cuboctahedra, and faces with thirteen equivalent ZrZr8Cd4 cuboctahedra. There are four shorter (3.13 Å) and four longer (3.17 Å) Zr–Zr bond lengths. All Zr–Cd bond lengths are 3.21 Å. Cd is bonded to eight equivalent Zr and four equivalent Cd atoms to form CdZr8Cd4 cuboctahedra that share corners with four equivalent CdZr8Cd4 cuboctahedra, corners with eight equivalent ZrZr8Cd4 cuboctahedra, edges with twenty-four equivalent ZrZr8Cd4 cuboctahedra, faces with eight equivalent CdZr8Cd4 cuboctahedra, and faces with ten equivalent ZrZr8Cd4 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCd3 by Materials Project

ThCd3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Cd atoms to form a mixture of face and corner-sharing ThCd12 cuboctahedra. There are six shorter (3.27 Å) and six longer (3.43 Å) Th–Cd bond lengths. Cd is bonded in a 4-coordinate geometry to four equivalent Th and six equivalent Cd atoms. There are four shorter (3.13 Å) and two longer (3.23 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗