Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “CD”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr11(CdSb2)6 by Materials Project

Sr11Cd6Sb12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six Sb+2.83- atoms. There are a spread of Sr–Sb bond distances ranging from 3.43–3.61 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with two equivalent SrSb6 octahedra, edges with four CdSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one CdSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Sr–Sb bond distances ranging from 3.30–3.47 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with four equivalent CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with three equivalent CdSb4 trigonal pyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent CdSb4 tetrahedra, edges with three equivalent SrSb5 trigonal bipyramids, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Sr–Sb bond distances ranging from 3.32–3.56 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, corners with four equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with four equivalent SrSb6 octahedra, an edgeedge with one SrSb5 trigonal bipyramid, edges with three equivalent CdSb4 trigonal pyramids, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Sr–Sb bond distances ranging from 3.43–3.63 Å. In the fifth Sr2+ site, Sr2+ is bonded to five Sb+2.83- atoms to form distorted SrSb5 trigonal bipyramids that share corners with eight SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, a cornercorner with one CdSb4 trigonal pyramid, edges with four SrSb6 octahedra, an edgeedge with one CdSb4 tetrahedra, edges with four equivalent SrSb5 trigonal bipyramids, and edges with two equivalent CdSb4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–72°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.65 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb+2.83- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, corners with four equivalent CdSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are two shorter (3.43 Å) and four longer (3.46 Å) Sr–Sb bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with four CdSb4 tetrahedra, and edges with four SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Cd–Sb bond distances ranging from 2.83–3.32 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 tetrahedra that share corners with two equivalent SrSb6 octahedra, corners with four CdSb4 tetrahedra, corners with two equivalent SrSb5 trigonal bipyramids, corners with two equivalent CdSb4 trigonal pyramids, edges with four SrSb6 octahedra, and an edgeedge with one SrSb5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cd–Sb bond distances ranging from 2.87–3.06 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 trigonal pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, a cornercorner with one SrSb5 trigonal bipyramid, corners with two equivalent CdSb4 trigonal pyramids, edges with three equivalent SrSb6 octahedra, edges with two equivalent SrSb5 trigonal bipyramids, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Cd–Sb bond distances ranging from 2.91–3.14 Å. There are six inequivalent Sb+2.83- sites. In the first Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Sr2+ and two Cd2+ atoms. In the second Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to six Sr2+, two Cd2+, and one Sb+2.83- atom. The Sb–Sb bond length is 2.87 Å. In the third Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to seven Sr2+ and one Cd2+ atom. In the fourth Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to five Sr2+ and two equivalent Cd2+ atoms. In the fifth Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to four Sr2+ and three Cd2+ atoms. In the sixth Sb+2.83- site, Sb+2.83- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCd by Materials Project

BaCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ba–Cd bond lengths are 3.71 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Se3O10 by Materials Project

Cd3Se3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.78 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.59 Å. In the third Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.73 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Gd2Cd3S10 by Materials Project

Ba4Gd2Cd3S10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent GdS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, edges with three GdS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, edges with two equivalent CdS4 tetrahedra, edges with two equivalent CdS4 trigonal pyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–S bond distances ranging from 3.12–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.66 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.58 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent GdS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, corners with five CdS4 trigonal pyramids, edges with three GdS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, an edgeedge with one CdS4 trigonal pyramid, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ba–S bond distances ranging from 3.18–3.34 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent BaS7 pentagonal bipyramids, corners with three equivalent CdS4 tetrahedra, edges with two equivalent GdS6 octahedra, and edges with three BaS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.78–2.82 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent BaS7 pentagonal bipyramids, edges with two equivalent GdS6 octahedra, edges with three BaS7 pentagonal bipyramids, and edges with four CdS4 trigonal pyramids. There are a spread of Gd–S bond distances ranging from 2.78–2.86 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent GdS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, a cornercorner with one CdS4 trigonal pyramid, and edges with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–72°. There are a spread of Cd–S bond distances ranging from 2.49–2.71 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent GdS6 octahedra, and an edgeedge with one BaS7 pentagonal bipyramid. There are a spread of Cd–S bond distances ranging from 2.45–2.73 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with three equivalent BaS7 pentagonal bipyramids, a cornercorner with one CdS4 tetrahedra, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent GdS6 octahedra, and edges with two equivalent BaS7 pentagonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.55–2.72 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and two equivalent Gd3+ atoms to form distorted SBa3Gd2 trigonal bipyramids that share corners with six SBa4Cd square pyramids, edges with two equivalent SBa4GdCd octahedra, edges with two SBa3Gd2 square pyramids, and edges with two equivalent SBa3Gd2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Gd3+, and two equivalent Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+, one Gd3+, and two equivalent Cd2+ atoms. In the fourth S2- site, S2- is bonded to three Ba2+ and two equivalent Gd3+ atoms to form distorted SBa3Gd2 square pyramids that share corners with four equivalent SBa4Cd2 octahedra, corners with two equivalent SBa3Gd2 trigonal bipyramids, edges with five SBa4GdCd octahedra, edges with two equivalent SBa3Gd2 square pyramids, and an edgeedge with one SBa3Gd2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–51°. In the fifth S2- site, S2- is bonded to four Ba2+, one Gd3+, and one Cd2+ atom to form SBa4GdCd octahedra that share corners with four SBa4Cd2 octahedra, corners with two equivalent SBa4Cd square pyramids, edges with three SBa4GdCd octahedra, edges with three SBa3Gd2 square pyramids, edges with two equivalent SBa3Gd2 trigonal bipyramids, and a faceface with one SBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. In the sixth S2- site, S2- is bonded to four Ba2+ and two Cd2+ atoms to form distorted SBa4Cd2 octahedra that share corners with six SBa4GdCd octahedra, corners with four equivalent SBa3Gd2 square pyramids, edges with two equivalent SBa4Cd2 octahedra, an edgeedge with one SBa3Gd2 square pyramid, and faces with two SBa4GdCd octahedra. The corner-sharing octahedra tilt angles range from 41–59°. In the seventh S2- site, S2- is bonded to four Ba2+ and one Cd2+ atom to form distorted SBa4Cd square pyramids that share corners with two equivalent SBa4GdCd octahedra, corners with four equivalent SBa3Gd2 trigonal bipyramids, an edgeedge with one SBa4GdCd octahedra, edges with two equivalent SBa4Cd square pyramids, and an edgeedge with one SBa3Gd2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. In the eighth S2- site, S2- is bonded to three Ba2+, two equivalent Gd3+, and one Cd2+ atom to form SBa3Gd2Cd octahedra that share corners with six SBa4GdCd octahedra, edges with three SBa4GdCd octahedra, edges with two equivalent SBa3Gd2 square pyramids, and a faceface with one SBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Gd3+, and one Cd2+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Gd3+, and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCdHg2 by Materials Project

PrHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pr–Hg bond lengths are 3.20 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Cd atoms. All Hg–Cd bond lengths are 3.20 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cd(SiO3)2 by Materials Project

Na2Cd(SiO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.94 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one CdO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.88 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.01 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.52 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.16–2.68 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SiO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.37 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CdO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Cd2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Cd2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cd2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two Cd2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cd2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cd2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Cd2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSbS2Br by Materials Project

CdSbS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form CdS2Br4 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent SbS5 square pyramids, and edges with two equivalent CdS2Br4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Cd–S bond lengths are 2.78 Å. All Cd–Br bond lengths are 2.78 Å. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS2Br4 octahedra, corners with four equivalent SbS5 square pyramids, edges with two equivalent CdS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.64 Å) and four longer (2.81 Å) Cd–S bond lengths. Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with four CdS2Br4 octahedra, edges with three equivalent CdS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–65°. There are a spread of Sb–S bond distances ranging from 2.50–2.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Cd2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Sb3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSiO3 by Materials Project

CdSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six SiO4 tetrahedra and edges with six CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with five SiO4 tetrahedra, edges with four CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.56 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with five SiO4 tetrahedra, edges with four CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.50 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–75°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–74°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra, corners with two SiO4 tetrahedra, and edges with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 14–69°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cd2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to three Cd2+ and one Si4+ atom to form distorted corner-sharing OCd3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBiS2Br by Materials Project

CdBiS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS2Br4 octahedra and edges with two equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.63 Å) and four longer (2.82 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form CdS2Br4 octahedra that share corners with two equivalent CdS6 octahedra and edges with two equivalent CdS2Br4 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Cd–S bond lengths are 2.68 Å. All Cd–Br bond lengths are 2.83 Å. Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.02 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to two Cd2+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCd2Bi2 tetrahedra. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2CdIr by Materials Project

Sm2IrCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Cd atoms. All Sm–Ir bond lengths are 3.15 Å. All Sm–Cd bond lengths are 3.15 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2CdHg by Materials Project

Nd2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Nd–Hg bond lengths are 3.34 Å. All Nd–Cd bond lengths are 3.34 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on V3Cd by Materials Project

V3Cd crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Cd atoms. Both V–V bond lengths are 2.48 Å. All V–Cd bond lengths are 2.77 Å. Cd is bonded to twelve equivalent V atoms to form a mixture of face and edge-sharing CdV12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Cd4Pd13 by Materials Project

Pr6Pd13Cd4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to five Pd atoms. There are four shorter (2.97 Å) and one longer (3.00 Å) Pr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pr and two equivalent Cd atoms. Both Pd–Cd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in an octahedral geometry to six equivalent Pr atoms. Cd is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCdAu by Materials Project

CaAuCd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.14–3.19 Å. Au is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.87–2.97 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(CdSb2)6 by Materials Project

Ba11(CdSb2)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with seven BaSb6 octahedra, corners with two equivalent CdSb4 trigonal pyramids, edges with two equivalent BaSb6 octahedra, edges with two equivalent CdSb4 tetrahedra, a faceface with one BaSb6 octahedra, and a faceface with one CdSb4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Ba–Sb bond distances ranging from 3.45–3.62 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with three equivalent CdSb4 trigonal pyramids, edges with two equivalent BaSb6 octahedra, edges with two equivalent CdSb4 tetrahedra, and faces with two BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ba–Sb bond distances ranging from 3.49–3.72 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.83- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–3.68 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb+2.83- atoms. There are a spread of Ba–Sb bond distances ranging from 3.44–3.90 Å. In the fifth Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with seven BaSb6 octahedra, corners with two equivalent CdSb4 trigonal pyramids, edges with four equivalent BaSb6 octahedra, edges with three equivalent CdSb4 trigonal pyramids, and faces with two BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Ba–Sb bond distances ranging from 3.53–3.76 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with eight BaSb6 octahedra, corners with four equivalent CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and faces with two equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are two shorter (3.55 Å) and four longer (3.63 Å) Ba–Sb bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form CdSb4 tetrahedra that share corners with two equivalent BaSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, corners with two equivalent CdSb4 trigonal pyramids, and edges with four BaSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cd–Sb bond distances ranging from 2.93–3.16 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.83- atoms to form distorted CdSb4 trigonal pyramids that share corners with seven BaSb6 octahedra, corners with two equivalent CdSb4 tetrahedra, corners with two equivalent CdSb4 trigonal pyramids, edges with three equivalent BaSb6 octahedra, and a faceface with one BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Cd–Sb bond distances ranging from 2.93–3.30 Å. In the third Cd2+ site, Cd2+ is bonded in a distorted trigonal planar geometry to three Sb+2.83- atoms. There are two shorter (2.87 Å) and one longer (3.07 Å) Cd–Sb bond lengths. There are six inequivalent Sb+2.83- sites. In the first Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Ba2+ and two Cd2+ atoms. In the second Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent Cd2+ atoms. In the third Sb+2.83- site, Sb+2.83- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Cd2+ atoms. In the fourth Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to four Ba2+ and three Cd2+ atoms. In the fifth Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to seven Ba2+ and one Cd2+ atom. In the sixth Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one Sb+2.83- atom. The Sb–Sb bond length is 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3As2 by Materials Project

Cd3As2 is Hausmannite-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.69–3.05 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.65–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.71–3.10 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBiSe2I by Materials Project

CdBiSe2I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with two equivalent CdSe2I4 octahedra, corners with four equivalent BiSe5 square pyramids, edges with two equivalent CdSe6 octahedra, and edges with six equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.76 Å) and four longer (2.96 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent Se2- and four equivalent I1- atoms to form CdSe2I4 octahedra that share corners with two equivalent CdSe6 octahedra, corners with four equivalent BiSe5 square pyramids, and edges with two equivalent CdSe2I4 octahedra. The corner-sharing octahedral tilt angles are 47°. Both Cd–Se bond lengths are 2.89 Å. All Cd–I bond lengths are 2.99 Å. Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with four CdSe6 octahedra, edges with three equivalent CdSe6 octahedra, and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedra tilt angles range from 13–65°. There are a spread of Bi–Se bond distances ranging from 2.74–3.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cd2+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeCd2Bi3 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Cd2+ and two equivalent Bi3+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCd by Materials Project

SmCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Sm–Cd bond lengths are 3.31 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.

36 MATERIALS SCIENCE↗