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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SeO2 by Materials Project

SeO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of four SeO2 ribbons oriented in the (0, 1, 0) direction. Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.64 Å) and two longer (1.84 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. The O–Se bond length is 1.65 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeO2 by Materials Project

SeO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of two SeO2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.64 Å) and two longer (1.84 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.65 Å) and two longer (1.84 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeO2 by Materials Project

SeO2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of four SeO2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.64 Å) and two longer (1.85 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.65 Å) and two longer (1.84 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeO2 by Materials Project

SeO2 crystallizes in the tetragonal P4_2/mbc space group. The structure is one-dimensional and consists of four SeO2 ribbons oriented in the (0, 0, 1) direction. Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.65 Å) and two longer (1.84 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCu2Bi2(SeO2)2 by Materials Project

Bi2YO4Cu2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuSe sheets oriented in the (0, 0, 1) direction and two Y(BiO2)2 sheets oriented in the (0, 0, 1) direction. In each CuSe sheet, Cu+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.50+ atoms. In each Y(BiO2)2 sheet, Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.40 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YFe2Bi2(SeO2)2 by Materials Project

Y(BiO2)2(FeSe)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two FeSe sheets oriented in the (0, 0, 1) direction and two Y(BiO2)2 sheets oriented in the (0, 0, 1) direction. In each FeSe sheet, Fe+2.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.58 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Fe+2.50+ atoms. In each Y(BiO2)2 sheet, Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.27 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi2+ atoms to form a mixture of corner and edge-sharing OY2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn2H26Se6O13 by Materials Project

(Na2SnH12(SeO2)3)2H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Na2SnH12(SeO2)3 framework. In the Na2SnH12(SeO2)3 framework, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. In the second Na1+ site, Na1+ is bonded to one Se2- and five O2- atoms to form distorted NaSeO5 square pyramids that share a cornercorner with one NaSeO5 square pyramid, a cornercorner with one SnSe4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. The Na–Se bond length is 3.22 Å. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. In the fourth Na1+ site, Na1+ is bonded to one Se2- and five O2- atoms to form distorted NaSeO5 square pyramids that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaSeO5 square pyramid, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one NaSeO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–59°. The Na–Se bond length is 3.23 Å. There are a spread of Na–O bond distances ranging from 2.42–2.54 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one NaSeO5 square pyramid and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.64 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one NaSeO5 square pyramid and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.64 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 sixth 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 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 O2- atom. The H–O bond length is 0.99 Å. In the ninth 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 twentieth 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 twenty-first 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 twenty-second 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 twenty-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 twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Sn4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Na1+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the fifth Se2- site, Se2- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and one Sn4+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Engineering Forisome Scaffolds: Elucidating Spatial Self-Assembly Patterning of Bio-inorganic Complexes

Organisms can synthesize biomaterials incorporating an array of naturally occurring elements while overcoming challenges and insults. Although, it is known that most cellular biomaterials are synthesized in specialized cellular compartments, there are knowledge gaps about how organic/inorganic biomaterial synthesis is orchestrated inside cells. In addition, there is great potential in understanding how individual monomers can self-assembly into organized patterns to form responsive biomaterials. Forisomes are a natural responsive biomaterial found in legume plants that serve as a plug sieve element in the plant phloem that undergo anisotropic conformational changes by rapid (<1 s) ATP-independent from condensed spindle to plug-like form, triggered by the influx of Ca 2+ . Addressing principles of forisome synthesis and assembly will determine how biomaterials containing inorganic elements self-assemble and conduct chemical modification to produce biomaterials or undergo biomineralization. We employ transcription and translation (TXTL) using cell-free expression systems for forisome monomer expression, self-assembly, and pattern probing. We conducted experiments to precisely control forisome proteins synthesis of various monomers SEO1, SEO2, SEO3, and SEO4 to explore self- assembly. We demonstrate forisome self-assembly of the SEO monomers is possible and indicate unique monomer fluorescent labeling patterns that require additional analysis. We investigated locations and linkers for adding tetracysteine tag fluorophore probes to determine impacts of self-assembly and anisotropic conformational changes.

42 ENGINEERING↗