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At least 271 records · Page 15
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DOE OSTI2020

Materials Data on Hf2Te by Materials Project

Hf2Te crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Hf2Te sheet oriented in the (0, 0, 1) direction. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (3.13 Å) and one longer (3.16 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. All Hf–Te bond lengths are 2.92 Å. In the third Hf site, Hf is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.94 Å) and one longer (3.04 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Te atoms. Both Hf–Te bond lengths are 2.95 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 6-coordinate geometry to six Hf atoms. In the second Te site, Te is bonded in a distorted hexagonal planar geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(GePt3)3 by Materials Project

Tb2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Tb–Pt bond distances ranging from 2.97–3.21 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.49 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Tb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.75 Å. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Tb3+ and three Ge4+ atoms. There are one shorter (2.57 Å) and two longer (2.71 Å) Pt–Ge bond lengths. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two Ge4+ atoms. There are one shorter (2.47 Å) and one longer (2.51 Å) Pt–Ge bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.65–2.93 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(GePt3)3 by Materials Project

Ho2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Ho–Pt bond distances ranging from 2.97–3.19 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Ho3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.74 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Ho3+ and three Ge4+ atoms. There are one shorter (2.56 Å) and two longer (2.71 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.48 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two Ge4+ atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Pt–Ge bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.64–2.91 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cu2S by Materials Project

Cu2S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twenty-four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.30 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.36 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.38 Å. In the seventh Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.38 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. In the ninth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.41 Å. In the tenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.35 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.37 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.29 Å) Cu–S bond lengths. In the thirteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.36 Å. In the fourteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.35 Å. In the fifteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.29 Å. In the sixteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the seventeenth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.75 Å. In the eighteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.39 Å. In the nineteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the twentieth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the twenty-first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.34 Å. In the twenty-second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the twenty-third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.34 Å) Cu–S bond lengths. In the twenty-fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.47 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the tenth S2- site, S2- is bonded in a distorted hexagonal planar geometry to six Cu1+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(GePt3)3 by Materials Project

Dy2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Dy–Pt bond distances ranging from 2.97–3.21 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Dy3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.64–2.88 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Dy3+ and three Ge4+ atoms. There are one shorter (2.56 Å) and two longer (2.70 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Dy3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.73 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two Ge4+ atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Pt–Ge bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.49 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3BiSe2IO8 by Materials Project

Cu3BiSe2O8I crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent I1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–I bond lengths are 3.24 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent I1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–I bond lengths are 3.20 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.93 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se4+ atom. In the second O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OCu3Bi tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. I1- is bonded in a distorted hexagonal planar geometry to six Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Materials Data on CsAlH24(SO10)2 by Materials Project

Cs(H2O)6AlO6(H2)6(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of twenty-four hydrogen molecules, eight sulfuric acid molecules, four AlO6 clusters, and four Cs(H2O)6 clusters. In each AlO6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.86 Å. O2- is bonded in a single-bond geometry to one Al3+ atom. In each Cs(H2O)6 cluster, Cs1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.71 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Al2(Sb2O7)3 by Materials Project

Rb6Al2(Sb2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.26 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.97 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.95 Å) and one longer (2.00 Å) Sb–O bond length. In the third Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three O2- atoms. All Sb–O bond lengths are 1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Sb5+, and one O2- atom. The O–O bond length is 2.98 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Al3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted hexagonal planar geometry to six O2- atoms. All O–O bond lengths are 2.98 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Al3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Sb5+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPBrO8 by Materials Project

CaPO4BrO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four BrO4 clusters and two CaPO4 sheets oriented in the (1, 0, 0) direction. In each BrO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one Br atom. The O–Br bond length is 2.49 Å. Br is bonded in a linear geometry to two equivalent O atoms. In each CaPO4 sheet, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.51 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Sn3Rh)6 by Materials Project

Dy5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Dy5Rh6Sn17 framework. In the Dy5Rh6Sn17 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Dy–Rh bond lengths are 3.56 Å. All Dy–Sn bond lengths are 3.47 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to three equivalent Rh and ten Sn atoms. All Dy–Rh bond lengths are 3.05 Å. There are a spread of Dy–Sn bond distances ranging from 2.91–3.41 Å. Rh is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.82 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Dy atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Dy and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Sn by Materials Project

Zr2Sn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and four Sn atoms. The Zr–Zr bond length is 3.17 Å. There are a spread of Zr–Sn bond distances ranging from 3.04–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and four Sn atoms. The Zr–Zr bond length is 3.18 Å. There are a spread of Zr–Sn bond distances ranging from 2.98–3.20 Å. In the third Zr site, Zr is bonded in a distorted bent 120 degrees geometry to three equivalent Zr and two Sn atoms. There are one shorter (3.16 Å) and two longer (3.26 Å) Zr–Zr bond lengths. There are one shorter (3.03 Å) and one longer (3.07 Å) Zr–Sn bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and three Sn atoms. Both Zr–Zr bond lengths are 3.21 Å. There are a spread of Zr–Sn bond distances ranging from 3.05–3.14 Å. In the fifth Zr site, Zr is bonded to nine Zr and three Sn atoms to form distorted ZrZr9Sn3 cuboctahedra that share a cornercorner with one ZrZrSn4 cuboctahedra, edges with two equivalent ZrZr9Sn3 cuboctahedra, and faces with two equivalent ZrZr9Sn3 cuboctahedra. There are one shorter (3.14 Å) and one longer (3.20 Å) Zr–Zr bond lengths. There are one shorter (3.15 Å) and two longer (3.20 Å) Zr–Sn bond lengths. In the sixth Zr site, Zr is bonded to one Zr and four Sn atoms to form distorted ZrZrSn4 cuboctahedra that share corners with three ZrZr9Sn3 cuboctahedra and edges with two equivalent ZrZrSn4 cuboctahedra. There are one shorter (3.15 Å) and three longer (3.17 Å) Zr–Sn bond lengths. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.05–3.21 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.06–3.24 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the fourth Sn site, Sn is bonded in a distorted hexagonal planar geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd3Se2 by Materials Project

Bi2Pd3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are a spread of Pd–Bi bond distances ranging from 2.84–3.09 Å. Both Pd–Se bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.48 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.49 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six Pd atoms. Se is bonded in a distorted T-shaped geometry to three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Sn3Os)6 by Materials Project

Dy5Os6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Dy5Os6Sn17 framework. In the Dy5Os6Sn17 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Os and twelve equivalent Sn atoms. All Dy–Os bond lengths are 3.55 Å. All Dy–Sn bond lengths are 3.46 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to three equivalent Os and ten Sn atoms. All Dy–Os bond lengths are 3.03 Å. There are a spread of Dy–Sn bond distances ranging from 2.95–3.37 Å. Os is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are four shorter (2.68 Å) and two longer (2.83 Å) Os–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Dy atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Dy and three equivalent Os atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Nb7Te6 by Materials Project

Nb7Te6 is Titanium telluride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Nb–Nb bond lengths. There are a spread of Nb–Te bond distances ranging from 2.81–2.92 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to seven Nb and four Te atoms. There are a spread of Nb–Nb bond distances ranging from 2.85–3.00 Å. There are a spread of Nb–Te bond distances ranging from 2.93–3.14 Å. In the third Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. The Nb–Nb bond length is 3.03 Å. There are a spread of Nb–Te bond distances ranging from 2.84–2.92 Å. In the fourth Nb site, Nb is bonded to two Nb and five Te atoms to form distorted NbNb2Te5 square pyramids that share a cornercorner with one NbNb2Te5 square pyramid, an edgeedge with one NbNb8Te4 cuboctahedra, edges with two NbNb2Te5 square pyramids, and faces with two NbNb2Te5 square pyramids. The Nb–Nb bond length is 2.85 Å. There are a spread of Nb–Te bond distances ranging from 2.84–2.90 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. The Nb–Nb bond length is 2.98 Å. There are a spread of Nb–Te bond distances ranging from 2.78–2.90 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. The Nb–Nb bond length is 2.86 Å. There are a spread of Nb–Te bond distances ranging from 2.82–2.92 Å. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. The Nb–Nb bond length is 2.91 Å. There are a spread of Nb–Te bond distances ranging from 2.76–2.86 Å. In the eighth Nb site, Nb is bonded to eight Nb and four Te atoms to form a mixture of distorted edge and corner-sharing NbNb8Te4 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.84–3.01 Å. There are a spread of Nb–Te bond distances ranging from 2.91–3.08 Å. In the ninth Nb site, Nb is bonded to two Nb and five Te atoms to form distorted NbNb2Te5 square pyramids that share a cornercorner with one NbNb2Te5 square pyramid, an edgeedge with one NbNb8Te4 cuboctahedra, edges with two NbNb2Te5 square pyramids, and faces with two NbNb2Te5 square pyramids. There are a spread of Nb–Te bond distances ranging from 2.82–2.93 Å. In the tenth Nb site, Nb is bonded in a 11-coordinate geometry to seven Nb and four Te atoms. There are a spread of Nb–Nb bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Te bond distances ranging from 2.91–3.07 Å. In the eleventh Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. There are a spread of Nb–Te bond distances ranging from 2.86–2.92 Å. In the twelfth Nb site, Nb is bonded to two Nb and five Te atoms to form distorted NbNb2Te5 square pyramids that share a cornercorner with one NbNb2Te5 square pyramid, an edgeedge with one NbNb8Te4 cuboctahedra, edges with two NbNb2Te5 square pyramids, and faces with two NbNb2Te5 square pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.97 Å. In the thirteenth Nb site, Nb is bonded to two Nb and five Te atoms to form distorted NbNb2Te5 square pyramids that share a cornercorner with one NbNb8Te4 cuboctahedra, a cornercorner with one NbNb2Te5 square pyramid, an edgeedge with one NbNb8Te4 cuboctahedra, edges with three NbNb2Te5 square pyramids, and faces with two NbNb2Te5 square pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.90 Å. In the fourteenth Nb site, Nb is bonded in a 5-coordinate geometry to two Nb and five Te atoms. There are a spread of Nb–Te bond distances ranging from 2.83–2.93 Å. There are twelve inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Nb atoms. In the second Te site, Te is bonded in a distorted pentagonal planar geometry to five Nb atoms. In the third Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms. In the fifth Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms. In the sixth Te site, Te is bonded in a 5-coordinate geometry to five Nb atoms. In the seventh Te site, Te is bonded in a 5-coordinate geometry to five Nb atoms. In the eighth Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms. In the ninth Te site, Te is bonded in a 5-coordinate geometry to five Nb atoms. In the tenth Te site, Te is bonded in a distorted hexagonal planar geometry to six Nb atoms. In the eleventh Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms. In the twelfth Te site, Te is bonded in a 6-coordinate geometry to six Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Zn9(InSb3)2 by Materials Project

Zn9Sb6In2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are eighteen inequivalent Zn sites. In the first Zn site, Zn is bonded to one In and four Sb atoms to form corner-sharing ZnInSb4 tetrahedra. The Zn–In bond length is 3.39 Å. There are a spread of Zn–Sb bond distances ranging from 2.71–2.80 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–2.90 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.67–2.89 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.68–2.83 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. The Zn–Zn bond length is 2.76 Å. There are a spread of Zn–Sb bond distances ranging from 2.69–2.82 Å. In the sixth Zn site, Zn is bonded to one Zn, one In, and four Sb atoms to form distorted corner-sharing ZnZnInSb4 tetrahedra. The Zn–Zn bond length is 3.06 Å. The Zn–In bond length is 3.25 Å. There are a spread of Zn–Sb bond distances ranging from 2.72–2.75 Å. In the seventh Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.68–2.80 Å. In the eighth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Zn and four Sb atoms. There are one shorter (2.95 Å) and one longer (3.01 Å) Zn–Zn bond lengths. There are a spread of Zn–Sb bond distances ranging from 2.70–2.81 Å. In the ninth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.71–2.87 Å. In the tenth Zn site, Zn is bonded in a 3-coordinate geometry to three Zn and three Sb atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.95 Å. There are one shorter (2.79 Å) and two longer (2.93 Å) Zn–Sb bond lengths. In the eleventh Zn site, Zn is bonded in a 3-coordinate geometry to four Zn and three Sb atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.98 Å. There are a spread of Zn–Sb bond distances ranging from 2.87–2.97 Å. In the twelfth Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.73–2.89 Å. In the thirteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Zn and three Sb atoms. The Zn–Zn bond length is 2.56 Å. There are a spread of Zn–Sb bond distances ranging from 2.69–2.97 Å. In the fourteenth Zn site, Zn is bonded in a 3-coordinate geometry to four Zn and three Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.78–2.84 Å. In the fifteenth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.69–2.87 Å. In the sixteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Zn and three Sb atoms. The Zn–Zn bond length is 2.55 Å. There are a spread of Zn–Sb bond distances ranging from 2.69–2.97 Å. In the seventeenth Zn site, Zn is bonded in a 3-coordinate geometry to two Zn and three Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.70–2.84 Å. In the eighteenth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. There are three shorter (2.70 Å) and one longer (2.92 Å) Zn–Sb bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a distorted single-bond geometry to one Sb atom. The In–Sb bond length is 3.41 Å. In the second In site, In is bonded in a 3-coordinate geometry to one Zn and one Sb atom. The In–Sb bond length is 3.44 Å. In the third In site, In is bonded in a 1-coordinate geometry to one Zn and one Sb atom. The In–Sb bond length is 3.48 Å. In the fourth In site, In is bonded in a distorted single-bond geometry to one Sb atom. The In–Sb bond length is 3.40 Å. There are twelve inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five Zn atoms. In the second Sb site, Sb is bonded in a 5-coordinate geometry to five Zn atoms. In the third Sb site, Sb is bonded in a 5-coordinate geometry to five Zn and one In atom. In the fourth Sb site, Sb is bonded in a 5-coordinate geometry to five Zn atoms. In the fifth Sb site, Sb is bonded in a 6-coordinate geometry to six Zn atoms. In the sixth Sb site, Sb is bonded in a 6-coordinate geometry to six Zn atoms. In the seventh Sb site, Sb is bonded in a 6-coordinate geometry to five Zn and one In atom. In the eighth Sb site, Sb is bonded in a 6-coordinate geometry to six Zn and one In atom. In the ninth Sb site, Sb is bonded in a distorted pentagonal pyramidal geometry to six Zn atoms. In the tenth Sb site, Sb is bonded in a distorted hexagonal planar geometry to six Zn atoms. In the eleventh Sb site, Sb is bonded in a 6-coordinate geometry to six Zn atoms. In the twelfth Sb site, Sb is bonded in a 6-coordinate geometry to five Zn and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5(Sn3Rh)6 by Materials Project

Tb5Rh6Sn18 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four tin powder molecules and one Tb5Rh6Sn17 framework. In the Tb5Rh6Sn17 framework, there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 1-coordinate geometry to three equivalent Rh and ten Sn atoms. All Tb–Rh bond lengths are 3.05 Å. There are a spread of Tb–Sn bond distances ranging from 2.91–3.41 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Tb–Rh bond lengths are 3.56 Å. All Tb–Sn bond lengths are 3.47 Å. Rh is bonded in a 9-coordinate geometry to three Tb and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.83 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Tb atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Tb and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Tb and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Sn3Rh)6 by Materials Project

Ho5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Ho5Rh6Sn17 framework. In the Ho5Rh6Sn17 framework, there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Ho–Rh bond lengths are 3.56 Å. All Ho–Sn bond lengths are 3.46 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to three equivalent Rh and ten Sn atoms. All Ho–Rh bond lengths are 3.04 Å. There are a spread of Ho–Sn bond distances ranging from 2.91–3.40 Å. Rh is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.81 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Ho atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Ho and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Ho and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Non-destructive structural characterization of graphite components using mechanical resonance and deep learning

As compared to conventional nuclear reactors, microreactors have the potential to significantly reduce construction timelines and capital costs, decreasing the barriers for advanced nuclear reactor technologies. However, the lower power output of these microreactors (typically < 20 MWe) creates challenging economics if operation and maintenance costs cannot be sufficiently reduced. The compact size of these designs presents an opportunity for comprehensive in-situ structural health monitoring to provide real-time feedback in order to reduce operational costs associated with maintenance and downtime. Many microreactor concepts use graphite for both in-core neutron moderation and as a structural material, which has typically required some form of periodic and laborious inspection. This report provides a description and assessment of recent work with graphite to couple acoustic-based experimental measurements and characterization with machine learning models to mature structural health monitoring capabilities and generate benefits for the nuclear microreactor industry. With resilient embedded sensors in development in other programs funded by the US Department of Energy’s Office of Nuclear Energy and elsewhere, the work described herein builds upon previously funded efforts to mature non-destructive testing technology that relates measured vibrational signatures to structural changes, using a combination of new experimental measurements and machine learning processing. Building on past successful demonstrations of predictive workflows to identify structural changes in a hexagonal stainless steel test article with excellent acoustic propagation, we first performed baseline characterization on graphite samples with canonical geometries to ensure compatibility and confidence in the applied techniques for a material with distinctly different mechanical properties. In contrast to efforts in previous years, we worked exclusively with unidirectional vibration data that is more comparable to those expected from the existing embedded sensor technologies which are suitable for deployment in a reactor setting. Established acoustic and modern machine-learning-based characterization approaches were applied to the resulting datasets from these simple geometries. Both approaches were found to be highly capable of detecting even small geometric irregularities amongst nominally identical samples. As such, we then moved to testing these approaches for detection of artificial local stress perturbations introduced into a more complex geometry: a hexagonal block with drilled holes. A main outcome of this work is that a generalizable ML workflow can be used to detect and predict the characteristics of small artificial anomalies in a graphite component with a relevant geometry. While this work was performed using surficial vibration data, we expect the approach to be flexible and viable for other monitoring scenarios, such as those with different arrangements or types of sensor arrays. As compared to previously funded efforts, an existing ML workflow based on neural networks was enhanced through the addition of recently developed Fourier neural operators. As applied to previously collected and new vibration datasets, prediction accuracies of anomaly characterizations were greatly improved with minimal added computational cost. As trained on small durations of vibration data (tens of seconds) collected over a realistic number of locations, the model was able to reliably determine the presence of a subtle stress anomaly and begin to provide location estimates. Such an approach is likely to be viable for more relevant reactor damage scenarios for graphite components, such as progressive crack growth or creep.

36 MATERIALS SCIENCE↗