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62 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiFeSnO4 by Materials Project

LiFeSnO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is two shorter (1.97 Å) and two longer (2.01 Å) Sn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4SnO4 by Materials Project

Cs4SnO4 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 to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent SnO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.92–2.99 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 3.00–3.44 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 2.89–3.64 Å. In the fourth 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 3.04–3.30 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. All Sn–O bond lengths are 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Sn(PO6)2 by Materials Project

Li10Sn(PO6)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.57 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.17–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent SnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Sn–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted edge-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2SnO4 by Materials Project

Mg2SnO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SnO4 tetrahedra and edges with six equivalent MgO6 octahedra. All Mg–O bond lengths are 2.10 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–O bond lengths are 2.00 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2SnO4 by Materials Project

Cd2SnO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent SnO4 tetrahedra and edges with six equivalent CdO6 octahedra. All Cd–O bond lengths are 2.34 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with twelve equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Sn–O bond lengths are 2.01 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Cd2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5SnO8 by Materials Project

Mn5SnO8 is Spinel-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.32 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to four equivalent O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Mn–O bond lengths are 2.05 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Sn–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+2.40+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OMn3Sn trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2SnO4 by Materials Project

Zn2SnO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent SnO4 tetrahedra and edges with six equivalent ZnO6 octahedra. All Zn–O bond lengths are 2.13 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with twelve equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–O bond lengths are 2.00 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zn2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3H8C2NO7 by Materials Project

(CH3)2NH2Sn3O7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two dimethylazanium molecules and one Sn3O7 sheet oriented in the (0, 0, 1) direction. In the Sn3O7 sheet, there are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to five O2- atoms to form distorted corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.91–2.17 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.93–2.15 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.91–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.67+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗