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DOE OSTI2020

Materials Data on Zn4In2O7 by Materials Project

Zn4In2O7 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.99 Å) and three longer (2.06 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine ZnO4 tetrahedra and corners with three equivalent InO5 trigonal bipyramids. There are one shorter (1.99 Å) and three longer (2.07 Å) Zn–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.25 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent InO5 trigonal bipyramids. There are three shorter (1.98 Å) and two longer (2.22 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4GeS4 by Materials Project

Li4GeS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, corners with four LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Li–S bond distances ranging from 2.42–2.56 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, corners with four LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Li–S bond distances ranging from 2.42–2.56 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent GeS4 tetrahedra, corners with eight LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Li–S bond distances ranging from 2.47–2.51 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with six LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent GeS4 tetrahedra, and faces with two LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.56–3.09 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.23 Å) and one longer (2.26 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ge4+ atom to form distorted corner-sharing SLi4Ge trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded to four Li1+ and one Ge4+ atom to form distorted corner-sharing SLi4Ge trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnInGaO4 by Materials Project

InGaZnO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO5 tetrahedra, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–O bond distances ranging from 2.01–2.53 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent ZnO5 tetrahedra, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.22 Å) and three longer (2.23 Å) In–O bond lengths. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent ZnO5 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–O bond distances ranging from 1.94–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZnIn3 tetrahedra, a cornercorner with one OZnGa3 trigonal pyramid, and edges with three equivalent OIn3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with ten OZnIn3 tetrahedra, corners with three equivalent OZnGa3 trigonal pyramids, and edges with three equivalent OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form distorted OZnGa3 trigonal pyramids that share corners with four OZnIn3 tetrahedra, corners with six equivalent OZnGa3 trigonal pyramids, and edges with three equivalent OZn3Ga tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with ten OZnIn3 tetrahedra and edges with three equivalent OZnGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li20Si3P3S23Cl by Materials Project

Li20Si3P3S23Cl is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three S2- and one Cl1- atom to form distorted LiS3Cl tetrahedra that share corners with two LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with three LiS3Cl tetrahedra, corners with two equivalent LiS4 trigonal pyramids, an edgeedge with one LiS6 octahedra, and an edgeedge with one SiS3Cl tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–S bond distances ranging from 2.39–2.57 Å. The Li–Cl bond length is 2.40 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two LiS6 octahedra, corners with two SiS3Cl tetrahedra, corners with five LiS3Cl tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Li–S bond distances ranging from 2.42–2.65 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.56 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–3.06 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent PS4 tetrahedra, edges with two PS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.55–2.83 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SiS4 tetrahedra, edges with two PS4 tetrahedra, edges with four LiS3Cl tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.63–2.83 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS3Cl tetrahedra, corners with two equivalent SiS4 tetrahedra, edges with two SiS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.54–2.75 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra, corners with four LiS3Cl tetrahedra, edges with two SiS3Cl tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.76 Å. The Li–Cl bond length is 2.86 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.61 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.66 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.63 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share a cornercorner with one SiS3Cl tetrahedra, a cornercorner with one PS4 tetrahedra, corners with three LiS3Cl tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and an edgeedge with one SiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.66 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS4 tetrahedra and edges with two LiS6 octahedra. There are a spread of Si–S bond distances ranging from 2.12–2.19 Å. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and edges with two equivalent LiS3Cl tetrahedra. All Si–S bond lengths are 2.10 Å. The Si–Cl bond length is 2.29 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS6 octahedra, corners with four LiS3Cl tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent LiS4 trigonal pyramids and edges with two LiS6 octahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six LiS3Cl tetrahedra, edges with two LiS6 octahedra, and edges with two equivalent LiS4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Si4+ atom to form distorted SLi5Si octahedra that share corners with two equivalent SLi5Si octahedra, a cornercorner with one SLi3Si tetrahedra, a cornercorner with one ClLi3Si trigonal pyramid, an edgeedge with one SLi5Si pentagonal pyramid, and edges with three SLi3P trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–70°. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to five Li1+ and one Si4+ atom to form distorted SLi5Si pentagonal pyramids that share corners with two equivalent SLi3P tetrahedra, corners with two equivalent SLi3P trigonal pyramids, and edges with two equivalent SLi5Si octahedra. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Li1+ and one P5+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P trigonal pyramids that share corners with two equivalent SLi5Si pentagonal pyramids, corners with two equivalent SLi3P tetrahedra, a cornercorner with one SLi3P trigonal pyramid, edges with two equivalent SLi5Si octahedra, and an edgeedge with one SLi3P trigonal pyramid. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with two equivalent SLi3P tetrahedra, a cornercorner with one SLi3P trigonal pyramid, edges with two equivalent SLi5Si octahedra, and an edgeedge with one SLi3P trigonal pyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P tetrahedra that share a cornercorner with one SLi5Si pentagonal pyramid, corners with three SLi3P trigonal pyramids, and an edgeedge with one SLi3P tetrahedra. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with two SLi3P trigonal pyramids, corners with two equivalent ClLi3Si trigonal pyramids, and edges with two equivalent SLi5Si octahedra. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form SLi3Si tetrahedra that share corners with two equivalent SLi5Si octahedra and an edgeedge with one ClLi3Si trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. Cl1- is bonded to three Li1+ and one Si4+ atom to form ClLi3Si trigonal pyramids that share corners with two equivalent SLi5Si octahedra, corners with two equivalent SLi3P trigonal pyramids, and an edgeedge with one SLi3Si tetrahedra. The corner-sharing octahedral tilt angles are 71°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YCdBiO4 by Materials Project

CdBiYO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.92 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.62 Å. Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form OCd2Bi2 tetrahedra that share corners with eight OCd2Bi2 tetrahedra and edges with two equivalent OY2CdBi tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+, two equivalent Cd2+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+, one Cd2+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OY2CdBi tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al4SiC4 by Materials Project

Al4SiC4 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 trigonal pyramids that share corners with three equivalent AlC4 tetrahedra, corners with three equivalent SiC4 tetrahedra, corners with seven AlC4 trigonal pyramids, and edges with three equivalent SiC4 tetrahedra. There are one shorter (1.87 Å) and three longer (2.27 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 tetrahedra. There are three shorter (1.97 Å) and one longer (2.09 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.93 Å) and one longer (2.40 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent SiC4 tetrahedra, corners with seven AlC4 tetrahedra, and corners with three equivalent AlC4 trigonal pyramids. There are three shorter (2.01 Å) and one longer (2.03 Å) Al–C bond lengths. Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share corners with three equivalent AlC4 tetrahedra, corners with six equivalent SiC4 tetrahedra, corners with three equivalent AlC4 trigonal pyramids, and edges with three equivalent AlC4 trigonal pyramids. There is one shorter (1.75 Å) and three longer (2.14 Å) Si–C bond length. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to five Al3+ atoms. In the second C4- site, C4- is bonded to three equivalent Al3+ and three equivalent Si4+ atoms to form CAl3Si3 octahedra that share corners with three equivalent CAl3Si tetrahedra and edges with six equivalent CAl3Si3 octahedra. In the third C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl3Si tetrahedra and corners with six equivalent CAl5 trigonal bipyramids. In the fourth C4- site, C4- is bonded to three equivalent Al3+ and one Si4+ atom to form CAl3Si tetrahedra that share corners with three equivalent CAl3Si3 octahedra, corners with six equivalent CAl3Si tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn2In2O5 by Materials Project

Zn2In2O5 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.61 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.98 Å) and three longer (2.10 Å) Zn–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. There are three shorter (2.25 Å) and three longer (2.27 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra and corners with six equivalent InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.01–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and edges with three equivalent OZnIn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra, a cornercorner with one OZnIn3 trigonal pyramid, and edges with three equivalent OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OZnIn3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and corners with three equivalent OZnIn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted OZnIn3 trigonal pyramids that share corners with four OZnIn3 tetrahedra, corners with six equivalent OZnIn3 trigonal pyramids, and edges with three equivalent OZn3In tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on InGaCuO4 by Materials Project

CuInGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cu–O bond distances ranging from 1.98–2.14 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.21 Å) and three longer (2.28 Å) In–O bond lengths. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.92–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three equivalent Ga3+ atoms to form OGa3Cu trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six equivalent OGa3Cu trigonal pyramids, and edges with three equivalent OGaCu3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cu2+ and one Ga3+ atom to form OGaCu3 trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six equivalent OGaCu3 trigonal pyramids, and edges with three equivalent OGa3Cu trigonal pyramids. In the third O2- site, O2- is bonded to one Cu2+ and three equivalent In3+ atoms to form OIn3Cu tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OIn3Ga tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OIn3Cu tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al8BC5 by Materials Project

Al8BC5 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Al sites. In the first Al site, Al is bonded to four C atoms to form a mixture of distorted edge and corner-sharing AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.20 Å) Al–C bond lengths. In the second Al site, Al is bonded to three equivalent B and one C atom to form distorted AlB3C tetrahedra that share corners with nine equivalent AlB3C tetrahedra, corners with four AlC4 trigonal pyramids, and edges with three equivalent AlB3C tetrahedra. All Al–B bond lengths are 2.21 Å. The Al–C bond length is 1.96 Å. In the third Al site, Al is bonded to four C atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.97 Å) and one longer (2.23 Å) Al–C bond lengths. In the fourth Al site, Al is bonded to four C atoms to form a mixture of distorted edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.14 Å) Al–C bond lengths. B is bonded to six equivalent Al atoms to form BAl6 octahedra that share corners with six equivalent CAl5 trigonal bipyramids and edges with six equivalent BAl6 octahedra. There are three inequivalent C sites. In the first C site, C is bonded to five Al atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to five Al atoms to form CAl5 trigonal bipyramids that share corners with three equivalent BAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the third C site, C is bonded to six equivalent Al atoms to form CAl6 octahedra that share corners with six equivalent CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn13Fe(SiO11)2 by Materials Project

Mn13Fe(SiO11)2 is Aluminum carbonitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.54+ sites. In the first Mn+2.54+ site, Mn+2.54+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.23 Å) and six longer (2.35 Å) Mn–O bond lengths. In the second Mn+2.54+ site, Mn+2.54+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.21 Å) and four longer (2.26 Å) Mn–O bond lengths. In the third Mn+2.54+ site, Mn+2.54+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the fourth Mn+2.54+ site, Mn+2.54+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are four shorter (1.92 Å) and two longer (2.42 Å) Mn–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO5 trigonal bipyramids and edges with six equivalent MnO6 octahedra. All Fe–O bond lengths are 2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.54+ atoms to form a mixture of distorted corner and edge-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded to three Mn+2.54+ and one Fe3+ atom to form distorted OMn3Fe tetrahedra that share corners with eleven OMn4 tetrahedra and edges with three OMn3Fe tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.54+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to four Mn+2.54+ atoms to form OMn4 tetrahedra that share corners with seven OMn3Fe tetrahedra and edges with three equivalent OMn4 tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Mn+2.54+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMn3Si tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4SnS4 by Materials Project

Li4SnS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SnS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent SnS4 tetrahedra, and faces with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.66–2.86 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent SnS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.44–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS6 octahedra, corners with four equivalent SnS4 tetrahedra, corners with eight LiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.41 Å) and one longer (2.44 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sn4+ atom to form distorted corner-sharing SLi4Sn trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tm(FeO2)2 by Materials Project

TmFe2O4 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent TmO6 octahedra. All Tm–O bond lengths are 2.26 Å. Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent TmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four equivalent OTm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Tm3+ and one Fe+2.50+ atom to form OTm3Fe tetrahedra that share corners with nine equivalent OTm3Fe tetrahedra, corners with four equivalent OFe4 trigonal pyramids, and edges with three equivalent OTm3Fe tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2024

UZrCN Synthesis via Arc Melting

The next generation of nuclear reactors for both power production and space nuclear propulsion require fuel that is more durable, thermally stable, and more thermally conductive to support rapid heat transfer. High temperature gas reactors (HTGR), advanced gas reactors (AGR), and space-based nuclear thermal propulsion (NTP) are advanced reactor concepts that require a fuel type that can withstand high temperatures (1000-2900K) and flow of corrosive gas coolants such as helium, hydrogen, and carbon dioxide. One fuel with the potential to meet these demanding requirements is uranium-zirconium-carbonitride (UZrCN). UZrCN has many favorable fuel qualities compared to other eligible fuel forms such as uranium dioxide (UO 2 ) and uranium mononitride (UN) that could support the aforementioned reactor concepts. UZrCN has an exceptionally high operating temperature and thermal conductivity which are highly desirable to improve reactor economics and safety. It far exceeds the properties of UO 2 which is the most common fuel form in the United States. UZrCN also surpasses UN in terms of thermal conductivity and operating temperature by eliminating the dissociation problem UN has at 1700K. UZrCN could improve gas reactor performance and enable NTP technologies; however, it is an under-researched fuel that lacks rigorous scientific study. In recent efforts by the Idaho National Laboratory, a variety of novel methods to produce this fuel composition have been explored. One such method is via arc melting of uranium, zirconium, and carbon under a nitrogen atmosphere. Alloy fabrication using arc melting has been utilized for close to 150 years now and is well-understood as a method for rapid alloy prototyping. This process will be used to perform in-situ nitriding to form UZrCN.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Comparison of Nuclear Thermal Propulsion Reactor Cores Using Different Fuel Forms, Neutron Spectra, and Uranium Enrichments

A comparison of 300 MWt HEU and HALEU NTP cores using different fuel forms is presented to demonstrate trends and potentially inform fuel development. Compared to HEU, HALEU cores require additional in-core moderation. Beryllium was chosen as the reference in-core moderator material; metal hydrides may also be considered. Typical NTP fuel forms such as carbide and carbonitride solid solutions, carbide-graphite composites, CERMETs and CERCERs were considered together with less typical fuel forms such as UC and U metal. Be-moderated HALEU cores are heavier than HEU cores (1.9-2.7 and 0.9-2.0 metric tons, respectively). Furthermore, HALEU loading is very sensitive to the amount of in-core moderation which translates into tight fabrication tolerances. HALEU cores requires more reactivity control mechanisms than HEU cores to compensate for temperature feed-back. Using enrichments only slightly above HALEU (e.g., 25%) may provide a compromise between the administrative preference for using HALEU and the engineering preference for simplifying the reactor systems by, for example, not using in-core moderators.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Laser Powder Directed Energy Deposition of Steels for Nuclear Applications

This comprehensive investigation examines the structure–property relationships in two nuclear alloy systems—Alloy 709 (A709) austenitic stainless steel and Grade 92 (G-92) ferritic/martensitic (F/M) steel—manufactured via directed energy deposition (DED) for sodium-cooled fast reactor applications. This study establishes the fundamental mechanisms for controlling microstructures for optimizing the mechanical performance of additively manufactured nuclear materials through systematic heat treatment optimization and multiscale characterization. As-deposited A709 steel develops a complex multiscale strengthening architecture consisting of a fine cellular solidification structure with diameter of 2-3 µm within10–50 µm grains, elevated dislocation densities from rapid thermal cycling, and grain boundary precipitates that activate concurrent Hall–Petch, dislocation, and precipitation hardening mechanisms to achieve exceptional properties [yield strength (YS): 603 MPa, ultimate tensile strength (UTS): 844 MPa, Vickers hardness: 220 HV] that achieve a 44% superior strength compared to that of the wrought material. Heat treatments produce different results. Solution annealing (SA) dissolves the cellular structure and reduces the hardness to 190 HV. Precipitation treatment (PT) keeps the cellular structure but adds carbides, allowing the hardness to reach 205 HV. The best approach combines both treatments (SA+PT) and creates uniform precipitate distributions with M 23 C 6 carbides at the grain boundaries and MX carbonitrides in the matrix, achieving a hardness of 195 HV. However, directional differences persist, with a 12%–15% strength variation between orientations due to the inherited layered microstructural architecture that survives aggressive heat treatment. While tensile testing at 550°C demonstrates 40%–50% thermal softening with dynamic strain aging, DED A709 steel still maintains a 71% higher YS than that of the wrought material. Ion irradiation studies (100–400 dpa) of DED A709 steel reveal progressive radiation damage with increasing void density and radiation-induced segregation causing nickel enrichment and chromium depletion, which will ultimately compromise mechanical properties. As-deposited G-92 exhibits exceptional strength (UTS: 1650–1700 MPa, 430 HV) through a complex microstructure containing both ferrite and martensite phases, a high geometrically necessary dislocation (GND) density (17.04×10 14 /m 2 ), and fine carbides. Heat treatments create distinct changes. Normalizing produces fresh martensite with the highest hardness (460 HV) and an increased GND density (20.23×10 14 /m 2 ). Tempering develops dual precipitation systems and reduces the hardness to 290 HV. The optimal approach uses sequential normalizing plus tempering, achieving balanced properties with the lowest hardness (250 HV) and a reduced GND density (11.01×10 14 /m 2 ). A processing-dependent anisotropy is observed: horizontal specimens achieve superior ductile behavior, while vertical specimens exhibit brittle failure. A tempering heat treatment successfully mitigates this anisotropic behavior by transforming the hard martensitic as-deposited structure into tempered martensite enabling both horizontal and vertical specimens to exhibit similar stress–strain characteristics with visible necking behavior. Remarkably, testing at 550°C reveals a reversal in the anisotropy, where as-deposited specimens achieve near isotropy with superior thermal stability (a 15%–20% strength reduction), while tempered specimens develop an orientation dependence with a 25%–30% strength reduction. Both alloy systems demonstrate that DED processing creates specimens with a superior strength through refined microstructural features, though with distinct strengthening mechanisms—austenitic through cellular structures and precipitates versus F/M through phase transformations and precipitates. Heat treatment optimization requires alloy-specific approaches, with A709 benefiting from controlled precipitation while G-92 requires careful phase transformation control. The results show that DED manufacturing can produce nuclear materials with exceptional performance, but directional effects and temperature-dependent behavior must be carefully considered for reactor component design and qualification.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Stress Relaxation Cracking in 347H Stainless Steel Arc Welds: Susceptibility Evaluation of Heat-Affected Zone

Stress relaxation cracking (SRC) is considered one of the major failure mechanisms for 347H stainless steel welds at elevated service temperatures or during post weld heat treatment (PWHT), especially within the heat-affected zone (HAZ). This work focuses on the characterization of SRC susceptibility within 347H physically simulated arc welded HAZ at elevated temperatures. A four-step SRC thermomechanical test in combination with finite element modeling (FEM) of the welding and testing processes is developed to establish a susceptibility map for HAZ. The test first runs a thermal cycle with three different peak temperatures (1335, 1275, and 1150 °C) to duplicate representative HAZ subzone microstructures, followed by time-to-failure examination under a variety of pre-stress (260–600 MPa) and pre-strain conditions (0.03–0.19) as a function of reheat temperatures between 750 and 1050 °C. With the aid of FEM, SRC susceptibility maps are generated to identify the threshold stress, plastic strain, and creep strain as a function of test temperature. It was found out that HAZ subzone with a lower peak temperature (1150 °C) appears to be slightly less susceptible to SRC than the other two subzones that experienced higher peak temperatures. Generally, time-to-fracture reduces with increasing initially applied stress and strain for all test temperatures. The pre-stress thresholds decrease from about 500 to 330 MPa as the testing temperature increases from 800 to 1050 °C, while the corresponding initial plastic strain thresholds reduces from 0.15 to 0.06. The SRC susceptibility was also evaluated through the Larson–Miller Parameter (LMP) analysis as a function of plastic strain, initial stress and starting stress upon reaching the testing temperature, respectively. The 1050 °C test with a high pre-applied strain (0.1) exhibits an extremely short time to failure (t = 3 s) that lies outside the general trend in LMP analysis. Additionally, it was identified that a plastic strain above 0.07 is identified to significantly reduce the bulk creep strain tolerance to fracture and therefore increases SRC susceptibility. Hardness measurement and fractography analysis indicated that the strain aging of niobium carbonitrides and other potential phases in conjunction with intergranular precipitates contributes to an increase in microhardness and increased intergranular cracking susceptibility.

14 SOLAR ENERGY↗

DOE OSTI2021

Nanofiber electrocatalyst

A nanofibrous catalyst for in the electrolyzer and methods of making the catalyst. The catalysts are composed of highly porous transition metal carbonitrides, metal oxides or perovskites derived from the metal-organic frameworks and integrated into a 3D porous nano-network electrode architecture. The catalysts are low-cost, highly active toward OER, with excellent conductivity yet resistant to the oxidation under high potential operable under both acidic and alkaline environments.

Liu, Di-Jia↗

DOE OSTI2024

Nanofiber electrocatalyst

Liu, Di-Jia↗