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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2In4O7 by Materials Project

Rb2In4O7 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.11 Å) and three longer (3.31 Å) Rb–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six equivalent InO6 octahedra and a cornercorner with one InO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (2.06 Å) and three longer (2.10 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO4 tetrahedra and edges with three equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to six equivalent Rb1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3InO3 by Materials Project

Cs3InO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with five equivalent InO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.92–3.37 Å. In the second 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 2.91–3.31 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.50 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with five equivalent CsO4 trigonal pyramids and an edgeedge with one InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one In3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na2InO4 by Materials Project

K3Na2InO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.17 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.18 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra and an edgeedge with one InO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, two Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdIn2O4 by Materials Project

CdIn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent InO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with four equivalent InO6 octahedra. There are four shorter (2.31 Å) and two longer (2.35 Å) Cd–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six equivalent CdO6 octahedra and corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are two shorter (2.10 Å) and two longer (2.13 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four equivalent CdO6 octahedra. There are two shorter (2.19 Å) and four longer (2.24 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cd2+ and three In3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cd2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn2O4 by Materials Project

MgIn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent InO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are two shorter (2.13 Å) and four longer (2.15 Å) Mg–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are two shorter (2.10 Å) and two longer (2.11 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (2.18 Å) and four longer (2.20 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two In3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3InO3 by Materials Project

Rb3InO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with five equivalent InO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.84–3.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.20 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with five equivalent RbO4 trigonal pyramids and an edgeedge with one InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K14In4O13 by Materials Project

K14In4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.79 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.10 Å. In the third K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.04 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.92 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.25 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.06 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.27 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form corner-sharing InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.08–2.15 Å. In the second In3+ site, In3+ is bonded to four O2- atoms to form corner-sharing InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.06–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five K1+ and one In3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the seventh O2- site, O2- is bonded in an octahedral geometry to four K1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InO by Materials Project

InO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In2+ is bonded to four equivalent O2- atoms to form corner-sharing InO4 tetrahedra. All In–O bond lengths are 2.27 Å. O2- is bonded to four equivalent In2+ atoms to form corner-sharing OIn4 tetrahedra.

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↗