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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InP2H6NO8 by Materials Project

InP2(HO4)2NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one InP2(HO4)2 framework. In the InP2(HO4)2 framework, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiInP2O7 by Materials Project

LiInP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.12–2.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3In(BO3)3 by Materials Project

Ba3InB3O9 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.19 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.24 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one In3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sc3In(SiO3)8 by Materials Project

Li4Sc3In(SiO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are three shorter (2.09 Å) and one longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Li–O bond lengths are 2.09 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.10 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.09 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one InO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.28 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one InO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.27 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ScO6 octahedra. There are a spread of In–O bond distances ranging from 2.10–2.29 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent InO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two equivalent ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Sc3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Sc3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Sc3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Sc3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInCu(PO3)6 by Materials Project

CsCuInP6O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.48 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.38 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.19 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Cu2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2InFe(P2O7)2 by Materials Project

Li2FeIn(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.64 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.22 Å. There are four 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 FeO6 octahedra, corners with two equivalent InO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent InO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InP3Pb2O11 by Materials Project

Pb2InP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.26 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, one Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, two Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH10C2SeCl3O2 by Materials Project

InC2H10SeO2Cl3 is beta Np structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight InC2H10SeO2Cl3 clusters. In3+ is bonded in a distorted octahedral geometry to one Se2-, two O2-, and three Cl1- atoms. The In–Se bond length is 2.77 Å. There are one shorter (2.30 Å) and one longer (2.32 Å) In–O bond lengths. All In–Cl bond lengths are 2.50 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded in a 3-coordinate geometry to one In3+ and two C2- atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3In(PO4)2 by Materials Project

K3In(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.89 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 2.62–2.83 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.13 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 2.60–2.93 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.29 Å. There are two 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 InO6 octahedra and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(InS2)2 by Materials Project

CaIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent InS6 octahedra. There are four shorter (2.77 Å) and two longer (2.79 Å) Ca–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.49 Å) and two longer (2.57 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CaS6 octahedra. There are two shorter (2.65 Å) and four longer (2.71 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbInGe2O7 by Materials Project

InTbGe2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tb3+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and edges with three equivalent InO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.25–2.43 Å. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six GeO4 tetrahedra and edges with three equivalent TbO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.17–2.25 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with three equivalent TbO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with three equivalent TbO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one In3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one In3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH3(CO2)3 by Materials Project

In(OCHO)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.22 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoInGe2O7 by Materials Project

HoInGe2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and edges with three equivalent InO6 pentagonal pyramids. There are a spread of Ho–O bond distances ranging from 2.22–2.38 Å. In3+ is bonded to six O2- atoms to form distorted InO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and edges with three equivalent HoO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.18–2.26 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent HoO6 pentagonal pyramids, corners with three equivalent InO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent HoO6 pentagonal pyramids, corners with three equivalent InO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one In3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VIn(SeO4)2 by Materials Project

VIn(SeO4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. In3+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are a spread of In–O bond distances ranging from 2.15–2.25 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.79 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.80 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.78 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Se–O bond length. There are eleven 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 distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2AgSe3Br by Materials Project

AgIn2Se3Br is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent Se2- and one Br1- atom to form AgSe3Br trigonal pyramids that share corners with twelve InSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. All Ag–Se bond lengths are 2.62 Å. The Ag–Br bond length is 3.02 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe3Br trigonal pyramids and edges with six equivalent InSe4Br2 octahedra. All In–Se bond lengths are 2.80 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- and two equivalent Br1- atoms to form InSe4Br2 octahedra that share corners with six equivalent AgSe3Br trigonal pyramids and edges with six InSe6 octahedra. All In–Se bond lengths are 2.74 Å. Both In–Br bond lengths are 2.96 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. Br1- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2AgSe3Cl by Materials Project

AgIn2Se3Cl is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent Se2- and one Cl1- atom to form AgSe3Cl trigonal pyramids that share corners with twelve InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. All Ag–Se bond lengths are 2.61 Å. The Ag–Cl bond length is 2.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe3Cl trigonal pyramids and edges with six equivalent InSe4Cl2 octahedra. All In–Se bond lengths are 2.78 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form InSe4Cl2 octahedra that share corners with six equivalent AgSe3Cl trigonal pyramids and edges with six InSe6 octahedra. All In–Se bond lengths are 2.74 Å. Both In–Cl bond lengths are 2.87 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTe2O5F by Materials Project

InTe2O5F crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. In3+ is bonded to four O2- and two F1- atoms to form corner-sharing InO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of In–O bond distances ranging from 2.14–2.18 Å. There are one shorter (2.17 Å) and one longer (2.20 Å) In–F bond lengths. 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 1.89–2.40 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one Te4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3In2(PO4)4 by Materials Project

Ba3In2P4O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.49 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗