Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “IN3”

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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5Ti7In(PO4)12 by Materials Project

Li5Ti7In(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 pentagonal pyramid, a faceface with one TiO6 octahedra, and a faceface with one InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.17–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.28–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.26–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.17–2.42 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one LiO6 octahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of In–O bond distances ranging from 2.05–2.21 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–49°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one InO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one In3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one In3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuPO5 by Materials Project

CuInPO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and faces with two equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cu–O bond distances ranging from 1.99–2.54 Å. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent InO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of In–O bond distances ranging from 2.11–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two equivalent In3+ atoms to form distorted corner-sharing OIn2Cu2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH5(NF)2 by Materials Project

InH5(NF)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InH5(NF)2 sheet oriented in the (-1, 0, 2) direction. In3+ is bonded to three N3- and three F1- atoms to form a mixture of distorted corner and edge-sharing InN3F3 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of In–N bond distances ranging from 2.20–2.26 Å. There are a spread of In–F bond distances ranging from 2.14–2.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent In3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2O5 by Materials Project

Ba2In2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with four OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, and edges with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyInO3 by Materials Project

DyInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.35 Å) and one longer (2.51 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.29–2.43 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one In3+ atom to form ODy3In tetrahedra that share corners with twelve ODyIn3 tetrahedra, edges with three equivalent ODy3In tetrahedra, and edges with two equivalent ODyIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one In3+ atom to form distorted ODy3In tetrahedra that share corners with ten ODy3In tetrahedra, corners with four equivalent ODyIn3 trigonal pyramids, and edges with four ODyIn3 tetrahedra. In the third O2- site, O2- is bonded to one Dy3+ and three equivalent In3+ atoms to form distorted ODyIn3 trigonal pyramids that share corners with nine ODyIn3 tetrahedra, corners with three equivalent ODyIn3 trigonal pyramids, and edges with three equivalent ODy3In tetrahedra. In the fourth O2- site, O2- is bonded to one Dy3+ and three equivalent In3+ atoms to form distorted ODyIn3 tetrahedra that share corners with six equivalent ODy3In tetrahedra, corners with six equivalent ODyIn3 trigonal pyramids, and edges with three equivalent ODy3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoInO3 by Materials Project

HoInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.50 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.27–2.42 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one HoO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one In3+ atom to form a mixture of edge and corner-sharing OHo3In tetrahedra. In the second O2- site, O2- is bonded to three Ho3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OHo3In tetrahedra. In the third O2- site, O2- is bonded to one Ho3+ and three equivalent In3+ atoms to form distorted OHoIn3 tetrahedra that share corners with twelve OHoIn3 tetrahedra and edges with three equivalent OHo3In tetrahedra. In the fourth O2- site, O2- is bonded to one Ho3+ and three equivalent In3+ atoms to form OHoIn3 tetrahedra that share corners with twelve OHoIn3 tetrahedra and edges with three equivalent OHo3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3InO9 by Materials Project

Ta3InO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Ta–O bond distances ranging from 1.86–2.19 Å. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one In3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErInO3 by Materials Project

ErInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.33 Å) and one longer (2.48 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.42 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one In3+ atom to form a mixture of corner and edge-sharing OEr3In tetrahedra. In the second O2- site, O2- is bonded to three Er3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OEr3In tetrahedra. In the third O2- site, O2- is bonded to one Er3+ and three equivalent In3+ atoms to form distorted OErIn3 tetrahedra that share corners with twelve OErIn3 tetrahedra and edges with three equivalent OEr3In tetrahedra. In the fourth O2- site, O2- is bonded to one Er3+ and three equivalent In3+ atoms to form OErIn3 tetrahedra that share corners with twelve OErIn3 tetrahedra and edges with three equivalent OEr3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5InO4 by Materials Project

Li5InO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with two equivalent InO4 trigonal pyramids, corners with six LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, corners with two equivalent InO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.30 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, corners with four equivalent InO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with two equivalent InO4 trigonal pyramids, corners with six LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, corners with two equivalent InO4 trigonal pyramids, edges with two LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and an edgeedge with one InO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In3+ is bonded to four O2- atoms to form InO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of In–O bond distances ranging from 2.05–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one In3+ atom. In the second O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 53–62°. In the third O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 53–57°. In the fourth O2- site, O2- is bonded to five Li1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OLi5In octahedra. The corner-sharing octahedra tilt angles range from 53–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSeClO3 by Materials Project

InSeO3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two InSeO3Cl sheets oriented in the (0, 0, 1) direction. In3+ is bonded to four O2- and two equivalent Cl1- atoms to form edge-sharing InCl2O4 octahedra. There are two shorter (2.17 Å) and two longer (2.22 Å) In–O bond lengths. There are one shorter (2.56 Å) and one longer (2.57 Å) In–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.82 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2InCuS5 by Materials Project

Sm2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.12 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.19 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–74°. There are a spread of Cu–S bond distances ranging from 2.27–2.48 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sm3+ and one In3+ atom to form distorted SSm4In square pyramids that share corners with six SSm4Cu trigonal bipyramids, edges with two equivalent SSm4In square pyramids, and edges with nine SSm3In2 trigonal bipyramids. In the second S2- site, S2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with eleven SSm3In2 trigonal bipyramids, edges with four equivalent SSm4In square pyramids, and edges with three SSm4Cu trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with two equivalent SSm4In square pyramids, corners with nine SSm3In2 trigonal bipyramids, edges with three equivalent SSm4In square pyramids, and edges with six SSm3In2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Sm3+ and one Cu1+ atom to form distorted SSm4Cu trigonal bipyramids that share corners with four equivalent SSm4In square pyramids, corners with six SSm3In2 trigonal bipyramids, edges with two equivalent SSm4In square pyramids, and edges with five SSm4Cu trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sm3+, three equivalent Cu1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Sb2H16C4Se7N2 by Materials Project

In2Sb2Se7((CH3)2NH2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two In2Sb2Se7 sheets oriented in the (1, 0, 0) direction. In each In2Sb2Se7 sheet, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.64 Å. Sb3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Sb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one In3+ and one Sb3+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one In3+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a water-like geometry to one In3+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4InSbS9 by Materials Project

Nd4InSbS9 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six S2- atoms to form distorted NdS6 pentagonal pyramids that share corners with three equivalent NdS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent NdS6 pentagonal pyramids. There are a spread of Nd–S bond distances ranging from 2.82–2.94 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form distorted NdS6 pentagonal pyramids that share a cornercorner with one NdS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent NdS6 pentagonal pyramids. There are a spread of Nd–S bond distances ranging from 2.83–2.89 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–2.92 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.17 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four NdS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.95 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Nd3+, one In3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to four Nd3+ atoms to form distorted SNd4 trigonal pyramids that share a cornercorner with one SNd3In tetrahedra, corners with two equivalent SNd4 trigonal pyramids, an edgeedge with one SNd3In tetrahedra, and an edgeedge with one SNd4 trigonal pyramid. In the third S2- site, S2- is bonded to three Nd3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SNd3In tetrahedra. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form distorted SNd4 trigonal pyramids that share a cornercorner with one SNd3In tetrahedra, corners with two equivalent SNd4 trigonal pyramids, an edgeedge with one SNd3In tetrahedra, and an edgeedge with one SNd4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Nd3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn(TeO3)2 by Materials Project

KIn(TeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.03 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.22 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.86 Å. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one In3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to two equivalent K1+, one In3+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OK2InTe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2InCuS5 by Materials Project

La2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.25 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.19 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–75°. There are a spread of Cu–S bond distances ranging from 2.27–2.62 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.81 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to four La3+ and one Cu1+ atom to form distorted SLa4Cu square pyramids that share corners with four equivalent SLa4In square pyramids, corners with four equivalent SLa3In2 trigonal bipyramids, edges with four SLa4Cu square pyramids, and an edgeedge with one SLa3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent La3+, three equivalent Cu1+, and one In3+ atom. In the fourth S2- site, S2- is bonded to three equivalent La3+ and two equivalent In3+ atoms to form distorted SLa3In2 trigonal bipyramids that share corners with six SLa4Cu square pyramids, edges with four SLa4In square pyramids, and edges with four equivalent SLa3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In square pyramids that share corners with four equivalent SLa4Cu square pyramids, corners with two equivalent SLa3In2 trigonal bipyramids, edges with four SLa4Cu square pyramids, and edges with three equivalent SLa3In2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4InSbS9 by Materials Project

Sm4InSbS9 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six S2- atoms to form distorted SmS6 pentagonal pyramids that share corners with three equivalent SmS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent SmS6 pentagonal pyramids. There are a spread of Sm–S bond distances ranging from 2.79–2.91 Å. In the second Sm3+ site, Sm3+ is bonded to six S2- atoms to form distorted SmS6 pentagonal pyramids that share a cornercorner with one SmS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent SmS6 pentagonal pyramids. There are a spread of Sm–S bond distances ranging from 2.81–2.86 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–2.87 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.12 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four SmS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.48–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.92 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sm3+ atoms to form distorted SSm4 trigonal pyramids that share a cornercorner with one SSm3In tetrahedra, corners with two equivalent SSm4 trigonal pyramids, an edgeedge with one SSm3In tetrahedra, and an edgeedge with one SSm4 trigonal pyramid. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to three Sm3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SSm3In tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Sm3+, one In3+, and one Sb3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Sm3+ and one In3+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sm3+ atoms. In the ninth S2- site, S2- is bonded to four Sm3+ atoms to form distorted SSm4 trigonal pyramids that share a cornercorner with one SSm3In tetrahedra, corners with two equivalent SSm4 trigonal pyramids, an edgeedge with one SSm3In tetrahedra, and an edgeedge with one SSm4 trigonal pyramid. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Sb2H16C4S7N2 by Materials Project

In2Sb2S7((CH3)2NH2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two In2Sb2S7 sheets oriented in the (1, 0, 0) direction. In each In2Sb2S7 sheet, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.50 Å) In–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. All Sb–S bond lengths are 2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to one In3+ and one Sb3+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one In3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one In3+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8In2O7 by Materials Project

Cs8In2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.26 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.07 Å. In3+ is bonded to four O2- atoms to form corner-sharing InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cs1+ and two equivalent In3+ atoms to form distorted edge-sharing OCs4In2 octahedra. In the second O2- site, O2- is bonded to five Cs1+ and one In3+ atom to form distorted edge-sharing OCs5In octahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗