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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd3InO6 by Materials Project

Gd3InO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.65 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. In3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.04 Å) and three longer (2.10 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six equivalent OGd3In trigonal pyramids, edges with three equivalent OGd4 tetrahedra, and an edgeedge with one OGd3In trigonal pyramid. In the second O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form distorted OGd3In trigonal pyramids that share corners with eight OGd4 tetrahedra, corners with two equivalent OGd3In trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OGd3In trigonal pyramid. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one In3+ atom. In the fourth O2- site, O2- is bonded to three Gd3+ and one In3+ atom to form distorted OGd3In tetrahedra that share corners with eight equivalent OGd4 tetrahedra, corners with four equivalent OGd3In trigonal pyramids, and edges with two equivalent OGd3In trigonal pyramids.

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 five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with four equivalent InO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, an edgeedge with one InO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Rb–O bond distances ranging from 2.80–3.17 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 2.82–3.23 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.43 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent RbO5 trigonal bipyramids, an edgeedge with one InO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of In–O bond distances ranging from 2.08–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InO5 by Materials Project

Mn2InO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.23–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn+3.50+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.50+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn+3.50+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ 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 AlInSe3 by Materials Project

InAlSe3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five Se2- atoms to form InSe5 trigonal bipyramids that share corners with four equivalent AlSe4 tetrahedra, an edgeedge with one AlSe4 tetrahedra, and edges with two equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–2.89 Å. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra, corners with four equivalent InSe5 trigonal bipyramids, and an edgeedge with one InSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.40–2.45 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Al3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Al3+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2InBiS5 by Materials Project

Ba2BiInS5 crystallizes in the orthorhombic Cmc2_1 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 S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.46 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and edges with two equivalent BiS6 octahedra. There are a spread of In–S bond distances ranging from 2.45–2.57 Å. Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share edges with two equivalent BiS6 octahedra and edges with two equivalent InS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.22 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Bi3+ atom to form SBa4Bi square pyramids that share corners with two equivalent SBa3InBi2 octahedra, corners with four equivalent SBa4In square pyramids, corners with two equivalent SBa3Bi2 trigonal bipyramids, edges with three equivalent SBa3InBi2 octahedra, edges with four SBa4Bi square pyramids, and edges with three equivalent SBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the second S2- site, S2- is bonded to three Ba2+, one In3+, and two equivalent Bi3+ atoms to form distorted SBa3InBi2 octahedra that share corners with six SBa4Bi square pyramids, corners with two equivalent SBa3Bi2 trigonal bipyramids, edges with two equivalent SBa3InBi2 octahedra, edges with three equivalent SBa4Bi square pyramids, edges with three equivalent SBa3Bi2 trigonal bipyramids, and a faceface with one SBa4In square pyramid. In the third S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form distorted SBa4In square pyramids that share corners with four equivalent SBa3InBi2 octahedra, corners with four equivalent SBa4Bi square pyramids, corners with four equivalent SBa3Bi2 trigonal bipyramids, edges with four SBa4Bi square pyramids, an edgeedge with one SBa3Bi2 trigonal bipyramid, and a faceface with one SBa3InBi2 octahedra. The corner-sharing octahedra tilt angles range from 42–67°. In the fourth S2- site, S2- is bonded to three Ba2+ and two equivalent Bi3+ atoms to form distorted SBa3Bi2 trigonal bipyramids that share corners with two equivalent SBa3InBi2 octahedra, corners with six SBa4Bi square pyramids, edges with three equivalent SBa3InBi2 octahedra, edges with four SBa4Bi square pyramids, and edges with two equivalent SBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InC6(NCl3)2 by Materials Project

InC6(NCl3)2 is Protactinium structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen InC6(NCl3)2 clusters. In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.43–3.10 Å. There are three inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one Cl1- atom. The C–C bond length is 1.22 Å. The C–Cl bond length is 1.62 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one C+1.50+ and one N3- atom. The C–N bond length is 1.30 Å. N3- is bonded in a linear geometry to two C+1.50+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and one C+1.50+ 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 LiIn(IO3)4 by Materials Project

LiIn(IO3)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LiIn(IO3)4 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.31 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share edges with two equivalent LiO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InN3 by Materials Project

InN3 is Uranium Silicide structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. In3+ is bonded to twelve N1- atoms to form a mixture of face and corner-sharing InN12 cuboctahedra. There are two shorter (2.48 Å) and ten longer (2.49 Å) In–N bond lengths. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent In3+ atoms. In the second N1- site, N1- is bonded in a distorted square co-planar geometry to four equivalent In3+ atoms. In the third N1- site, N1- is bonded in a distorted square co-planar geometry to four equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInHgS3 by Materials Project

HgTlInS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with four equivalent InS6 octahedra, edges with two equivalent HgS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Hg–S bond distances ranging from 2.40–3.30 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.39–3.47 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.47 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent HgS6 octahedra, edges with three equivalent HgS6 octahedra, and edges with four equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of In–S bond distances ranging from 2.62–2.76 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, three equivalent Tl1+, and one In3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Hg2+, two equivalent Tl1+, and two equivalent In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Hg2+, one Tl1+, and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn3Hg2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2InBiSe5 by Materials Project

Ba2InBiSe5 crystallizes in the orthorhombic Cmc2_1 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 Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.80 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent BiSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.58–2.70 Å. Bi3+ is bonded to six Se2- atoms to form distorted BiSe6 octahedra that share edges with two equivalent BiSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Bi–Se bond distances ranging from 2.76–3.36 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ba2+ and two equivalent Bi3+ atoms to form distorted SeBa3Bi2 trigonal bipyramids that share corners with two equivalent SeBa3InBi2 octahedra, corners with six SeBa4In square pyramids, edges with three equivalent SeBa3InBi2 octahedra, edges with four SeBa4In square pyramids, and edges with two equivalent SeBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the second Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3InBi2 octahedra, corners with four equivalent SeBa4Bi square pyramids, corners with four equivalent SeBa3Bi2 trigonal bipyramids, edges with four SeBa4In square pyramids, an edgeedge with one SeBa3Bi2 trigonal bipyramid, and a faceface with one SeBa3InBi2 octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Bi3+ atom. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form SeBa4Bi square pyramids that share corners with two equivalent SeBa3InBi2 octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Bi2 trigonal bipyramids, edges with three equivalent SeBa3InBi2 octahedra, edges with four SeBa4In square pyramids, and edges with three equivalent SeBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the fifth Se2- site, Se2- is bonded to three Ba2+, one In3+, and two equivalent Bi3+ atoms to form distorted SeBa3InBi2 octahedra that share corners with six SeBa4In square pyramids, corners with two equivalent SeBa3Bi2 trigonal bipyramids, edges with two equivalent SeBa3InBi2 octahedra, edges with three equivalent SeBa4Bi square pyramids, edges with three equivalent SeBa3Bi2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ErInSe5 by Materials Project

Ba2ErInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.67 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share edges with two equivalent ErSe6 octahedra and edges with two equivalent InSe4 trigonal pyramids. There are a spread of Er–Se bond distances ranging from 2.74–3.07 Å. In3+ is bonded to four Se2- atoms to form InSe4 trigonal pyramids that share corners with two equivalent InSe4 trigonal pyramids and edges with two equivalent ErSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.55–2.72 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Er3+ atom to form SeBa4Er square pyramids that share corners with two equivalent SeBa3Er2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Er2 trigonal bipyramids, edges with three equivalent SeBa3Er2In octahedra, edges with four SeBa4Er square pyramids, and edges with three equivalent SeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Er3+ atoms to form distorted SeBa3Er2 trigonal bipyramids that share corners with two equivalent SeBa3Er2In octahedra, corners with six SeBa4Er square pyramids, edges with three equivalent SeBa3Er2In octahedra, edges with four SeBa4Er square pyramids, and edges with two equivalent SeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Er3+, and one In3+ atom to form distorted SeBa3Er2In octahedra that share corners with six SeBa4Er square pyramids, corners with two equivalent SeBa3Er2 trigonal bipyramids, edges with two equivalent SeBa3Er2In octahedra, edges with three equivalent SeBa4Er square pyramids, edges with three equivalent SeBa3Er2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Er2In octahedra, corners with four equivalent SeBa4Er square pyramids, corners with four equivalent SeBa3Er2 trigonal bipyramids, edges with four SeBa4Er square pyramids, an edgeedge with one SeBa3Er2 trigonal bipyramid, and a faceface with one SeBa3Er2In octahedra. The corner-sharing octahedra tilt angles range from 40–67°. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ba2+, one Er3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4InTe4As by Materials Project

Cd4InAsTe4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and five Te2- atoms to form CdTe5As octahedra that share corners with six CdTe5As octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe5As octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Cd–As bond length is 2.82 Å. There are four shorter (3.04 Å) and one longer (3.23 Å) Cd–Te bond lengths. In the second Cd2+ site, Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share a cornercorner with one InTe2As4 octahedra, corners with five CdTe6 octahedra, and edges with twelve CdTe5As octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cd–Te bond distances ranging from 3.02–3.05 Å. In the third Cd2+ site, Cd2+ is bonded to one As3- and five Te2- atoms to form CdTe5As octahedra that share corners with six CdTe5As octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Cd–As bond length is 2.82 Å. There are four shorter (3.04 Å) and one longer (3.23 Å) Cd–Te bond lengths. In3+ is bonded to four equivalent As3- and two Te2- atoms to form InTe2As4 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four equivalent InTe2As4 octahedra, edges with four equivalent InTe2As4 octahedra, and edges with eight CdTe5As octahedra. The corner-sharing octahedral tilt angles are 0°. All In–As bond lengths are 3.03 Å. Both In–Te bond lengths are 3.06 Å. As3- is bonded to two Cd2+ and four equivalent In3+ atoms to form AsCd2In4 octahedra that share corners with two equivalent TeCd6 octahedra, corners with four equivalent AsCd2In4 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd5In octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Cd2+ atoms to form TeCd6 octahedra that share a cornercorner with one AsCd2In4 octahedra, corners with five TeCd6 octahedra, and edges with twelve TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to five Cd2+ and one In3+ atom to form TeCd5In octahedra that share corners with six TeCd6 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Te–Cd bond length is 3.05 Å. In the third Te2- site, Te2- is bonded to five Cd2+ and one In3+ atom to form TeCd5In octahedra that share corners with six TeCd6 octahedra, edges with four equivalent AsCd2In4 octahedra, and edges with eight TeCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Hg8As5Br7 by Materials Project

(Hg2As)4In2AsBr6Br is beta Tridymite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrobromic acid molecules, two In2AsBr6 clusters, and one Hg2As framework. In each In2AsBr6 cluster, In3+ is bonded to one As3- and three Br1- atoms to form corner-sharing InAsBr3 tetrahedra. The In–As bond length is 2.64 Å. All In–Br bond lengths are 2.58 Å. As3- is bonded in a linear geometry to two equivalent In3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the Hg2As framework, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.54 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. In the fourth Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2InSbSe5 by Materials Project

Ba2InSbSe5 crystallizes in the orthorhombic Cmc2_1 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 Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.70 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent SbSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.60–2.70 Å. Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share edges with two equivalent SbSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.66–3.39 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Sb3+ atoms to form distorted SeBa3Sb2 trigonal bipyramids that share corners with two equivalent SeBa3InSb2 octahedra, corners with six SeBa4In square pyramids, edges with three equivalent SeBa3InSb2 octahedra, edges with four SeBa4Sb square pyramids, and edges with two equivalent SeBa3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the third Se2- site, Se2- is bonded to three Ba2+, one In3+, and two equivalent Sb3+ atoms to form distorted SeBa3InSb2 octahedra that share corners with six SeBa4In square pyramids, corners with two equivalent SeBa3Sb2 trigonal bipyramids, edges with two equivalent SeBa3InSb2 octahedra, edges with three equivalent SeBa4Sb square pyramids, edges with three equivalent SeBa3Sb2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Sb3+ atom to form SeBa4Sb square pyramids that share corners with two equivalent SeBa3InSb2 octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Sb2 trigonal bipyramids, edges with three equivalent SeBa3InSb2 octahedra, edges with four SeBa4In square pyramids, and edges with three equivalent SeBa3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3InSb2 octahedra, corners with four equivalent SeBa4Sb square pyramids, corners with four equivalent SeBa3Sb2 trigonal bipyramids, edges with four SeBa4In square pyramids, an edgeedge with one SeBa3Sb2 trigonal bipyramid, and a faceface with one SeBa3InSb2 octahedra. The corner-sharing octahedra tilt angles range from 41–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SmInSe5 by Materials Project

Ba2SmInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.62 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share edges with two equivalent SmSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Sm–Se bond distances ranging from 2.83–3.15 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent SmSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.56–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Sm3+ atom to form SeBa4Sm square pyramids that share corners with two equivalent SeBa3Sm2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Sm2 trigonal bipyramids, edges with three equivalent SeBa3Sm2In octahedra, edges with four SeBa4Sm square pyramids, and edges with three equivalent SeBa3Sm2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Sm3+ atoms to form distorted SeBa3Sm2 trigonal bipyramids that share corners with two equivalent SeBa3Sm2In octahedra, corners with six SeBa4Sm square pyramids, edges with three equivalent SeBa3Sm2In octahedra, edges with four SeBa4Sm square pyramids, and edges with two equivalent SeBa3Sm2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Sm3+, and one In3+ atom to form distorted SeBa3Sm2In octahedra that share corners with six SeBa4Sm square pyramids, corners with two equivalent SeBa3Sm2 trigonal bipyramids, edges with two equivalent SeBa3Sm2In octahedra, edges with three equivalent SeBa4Sm square pyramids, edges with three equivalent SeBa3Sm2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Sm2In octahedra, corners with four equivalent SeBa4Sm square pyramids, corners with four equivalent SeBa3Sm2 trigonal bipyramids, edges with four SeBa4Sm square pyramids, an edgeedge with one SeBa3Sm2 trigonal bipyramid, and a faceface with one SeBa3Sm2In octahedra. The corner-sharing octahedra tilt angles range from 41–66°. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Sm3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3InP3 by Materials Project

Eu3InP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to five P3- atoms to form distorted EuP5 trigonal bipyramids that share corners with nine EuP6 octahedra, corners with two equivalent InP4 tetrahedra, edges with four EuP6 octahedra, edges with two equivalent InP4 tetrahedra, edges with two equivalent EuP5 trigonal bipyramids, and a faceface with one EuP6 octahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Eu–P bond distances ranging from 2.95–3.11 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 octahedra that share corners with seven equivalent EuP6 octahedra, corners with three equivalent InP4 tetrahedra, corners with six equivalent EuP5 trigonal bipyramids, edges with four equivalent EuP6 octahedra, edges with two equivalent InP4 tetrahedra, an edgeedge with one EuP5 trigonal bipyramid, a faceface with one EuP6 octahedra, and a faceface with one EuP5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Eu–P bond distances ranging from 2.94–3.41 Å. In the third Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 octahedra that share corners with seven equivalent EuP6 octahedra, corners with three equivalent InP4 tetrahedra, corners with three equivalent EuP5 trigonal bipyramids, edges with four equivalent EuP6 octahedra, edges with three equivalent InP4 tetrahedra, edges with three equivalent EuP5 trigonal bipyramids, and a faceface with one EuP6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Eu–P bond distances ranging from 3.00–3.64 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with six EuP6 octahedra, corners with two equivalent InP4 tetrahedra, corners with two equivalent EuP5 trigonal bipyramids, edges with five EuP6 octahedra, and edges with two equivalent EuP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–52°. There are three shorter (2.61 Å) and one longer (2.65 Å) In–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Eu2+ and one In3+ atom. In the second P3- site, P3- is bonded to six Eu2+ and one In3+ atom to form distorted face-sharing PEu6In pentagonal bipyramids. In the third P3- site, P3- is bonded in a 7-coordinate geometry to five Eu2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InCuTe4 by Materials Project

Mn2CuInTe4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with four equivalent MnTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with four equivalent InTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.92 Å) and four longer (2.93 Å) Mn–Te bond lengths. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent InTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.93 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent InTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.93 Å) and two longer (3.10 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Mn2+, two equivalent Cu1+, and two equivalent In3+ atoms to form a mixture of corner and edge-sharing TeMn2In2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Mn2+, one Cu1+, and one In3+ atom to form TeMn4InCu octahedra that share corners with six equivalent TeMn4InCu octahedra and edges with twelve TeMn2In2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third Te2- site, Te2- is bonded to two equivalent Mn2+, two equivalent Cu1+, and two equivalent In3+ atoms to form TeMn2In2Cu2 octahedra that share corners with six TeMn2In2Cu2 octahedra and edges with twelve TeMn4InCu octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Cu bond lengths are 2.93 Å. Both Te–In bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗