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DOE OSTI2020

Materials Data on Mo3C8Se13N2 by Materials Project

Mo3C8N2Se13 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Mo3C8N2Se13 clusters. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven Se2- atoms to form face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.65 Å. In the second Mo6+ site, Mo6+ is bonded to seven Se2- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. There are four inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Se2- atom. The C–Se bond length is 2.24 Å. N3- is bonded in a 3-coordinate geometry to three C+1.75+ and one Se2- atom. The N–Se bond length is 3.69 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo6+, two equivalent C+1.75+, and one Se2- atom. The Se–Se bond length is 2.32 Å. In the second Se2- site, Se2- is bonded in a 12-coordinate geometry to three Mo6+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo6+ and one Se2- atom. The Se–Se bond length is 2.32 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mo6+ and one Se2- atom. The Se–Se bond length is 2.32 Å. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo6+ and one Se2- atom. In the sixth Se2- site, Se2- is bonded in a 8-coordinate geometry to two equivalent Mo6+ and one Se2- atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Mo6+, one N3-, and one Se2- atom. The Se–Se bond length is 2.26 Å. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mo6+ and one Se2- atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mo6+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.36 Å) Zn–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHS(NO)4 by Materials Project

CuHS(NO)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CuHS(NO)4 clusters. Cu1+ is bonded in a distorted bent 150 degrees geometry to two equivalent N2+, one H1+, and one O2- atom. Both Cu–N bond lengths are 1.95 Å. The Cu–H bond length is 1.51 Å. The Cu–O bond length is 1.84 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one N2+ atom. The N–N bond length is 1.11 Å. In the second N2+ site, N2+ is bonded in a distorted linear geometry to one Cu1+ and one N2+ atom. H1+ is bonded in a single-bond geometry to one Cu1+ atom. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re4Xe3(O5F7)2 by Materials Project

Xe3Re4(O5F7)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Xe3Re4(O5F7)2 cluster. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.22 Å. In the second Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.06 Å. The Xe–F bond length is 2.43 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to two O and four F atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 21°. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.88–2.08 Å. In the second Re site, Re is bonded to two O and four F atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 21°. There is one shorter (1.70 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.28 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Xe atoms. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Re atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Re atoms. In the third F site, F is bonded in a single-bond geometry to one Re atom. In the fourth F site, F is bonded in a single-bond geometry to one Re atom. In the fifth F site, F is bonded in a single-bond geometry to one Re atom. In the sixth F site, F is bonded in a single-bond geometry to one Re atom. In the seventh F site, F is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B12H21C4S2I by Materials Project

B12C4H21S2I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B12C4H21S2I clusters. there are twelve inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to two B and one H1+ atom. Both B–B bond lengths are 1.77 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to two B and one H1+ atom. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. There is two shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. The B–S bond length is 1.92 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to five B and one I1- atom. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–I bond length is 2.22 Å. In the fifth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–B bond length is 1.76 Å. The B–H bond length is 1.20 Å. In the sixth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the seventh B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. The B–B bond length is 1.77 Å. The B–S bond length is 1.91 Å. In the tenth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–H bond length is 1.19 Å. In the eleventh B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. In the twelfth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the third C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the fourth C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one B atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one B and two C4- atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one B and two C4- atoms. I1- is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Hg3S3O10 by Materials Project

K2(SO3)3Hg3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four Hg3O clusters and one K2(SO3)3 framework. In each Hg3O cluster, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.15 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.11 Å. O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. In the K2(SO3)3 framework, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.40 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Pb(CO)16 by Materials Project

Fe4Pb(CO)16 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Fe4Pb(CO)16 clusters. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.67 Å. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.68 Å. There are a spread of Fe–C bond distances ranging from 1.78–1.81 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.65 Å. There are a spread of Fe–C bond distances ranging from 1.78–1.81 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Pb2+ and four C+1.12+ atoms. The Fe–Pb bond length is 2.68 Å. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. Pb2+ is bonded in a 4-coordinate geometry to four Fe3+ atoms. There are sixteen inequivalent C+1.12+ sites. In the first C+1.12+ site, C+1.12+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.12+ site, C+1.12+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.12+ site, C+1.12+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.12+ site, C+1.12+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.12+ site, C+1.12+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.12+ site, C+1.12+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.12+ site, C+1.12+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.12+ site, C+1.12+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.12+ site, C+1.12+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.12+ site, C+1.12+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.12+ site, C+1.12+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.12+ site, C+1.12+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+1.12+ site, C+1.12+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+1.12+ site, C+1.12+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+1.12+ site, C+1.12+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+1.12+ site, C+1.12+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.12+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6SiB by Materials Project

Mg6BSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one B and two equivalent Si atoms. The Mg–B bond length is 2.45 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.66 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Si atoms. Both Mg–Si bond lengths are 2.67 Å. In the fourth Mg site, Mg is bonded in a distorted square co-planar geometry to two equivalent B and two equivalent Si atoms. Both Mg–B bond lengths are 2.66 Å. Both Mg–Si bond lengths are 2.74 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Si is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NiH12(SO7)2 by Materials Project

Cs2NiH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one H1+ and five O2- atoms. The Cs–H bond length is 3.13 Å. There are a spread of Cs–O bond distances ranging from 2.98–3.45 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one H1+, and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one S6+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Ni2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6O5F19 by Materials Project

(VOF3)4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VOF3 ribbon oriented in the (1, 1, 0) direction; one V2OF7 sheet oriented in the (0, 0, 1) direction; and one VOF3 sheet oriented in the (0, 0, 1) direction. In the VOF3 ribbon, V+4.83+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.61 Å. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ atom. The O–V bond length is 1.61 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.83+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.78 Å. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.77 Å. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.83+ atoms. In the V2OF7 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.76–1.94 Å. In the second V+4.83+ site, V+4.83+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 2.18 Å. There are a spread of V–F bond distances ranging from 1.77–1.99 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.83+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the VOF3 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.66 Å) and one longer (2.13 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.27 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.65 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSi2(NO)2 by Materials Project

CaSi2O2N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.60 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.80 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.74 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.79 Å. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.81 Å. There are a spread of Ca–O bond distances ranging from 2.32–3.06 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ca–N bond length is 2.60 Å. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.62 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. The Si–O bond length is 1.64 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. The Si–O bond length is 1.63 Å. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. The Si–O bond length is 1.63 Å. In the sixth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.62 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.78 Å. The Si–O bond length is 1.63 Å. In the ninth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.76 Å) and one longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.62 Å. In the twelfth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. The Si–O bond length is 1.62 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to one Ca2+ and three Si4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to one Ca2+ and three Si4+ atoms. In the ninth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH16C4N(OF2)2 by Materials Project

MnH4(OF2)2N(CH3)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four MnH4(OF2)2 clusters. In each MnH4(OF2)2 cluster, Mn2+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mn–O bond lengths are 2.31 Å. There is two shorter (1.86 Å) and two longer (1.92 Å) Mn–F bond length. There are two 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 0.99 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. O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH10Cl4O5 by Materials Project

SnCl4(H2O)2(H2O)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve water molecules and four SnCl4(H2O)2 clusters. In each SnCl4(H2O)2 cluster, Sn4+ is bonded in an octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Sn–O bond lengths are 2.16 Å. All Sn–Cl bond lengths are 2.43 Å. There are two 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH10Br4O5 by Materials Project

SnH4(OBr2)2(H2O)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve water molecules and four SnH4(OBr2)2 clusters. In each SnH4(OBr2)2 cluster, Sn4+ is bonded in an octahedral geometry to two equivalent O2- and four Br1- atoms. Both Sn–O bond lengths are 2.19 Å. There are two shorter (2.58 Å) and two longer (2.60 Å) Sn–Br bond lengths. There are two 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 1.00 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ultrafast x-ray imaging of coherently controlled molecular dynamics in real space and time

Coherent control aims to manipulate chemical processes on the latent length and timescales of atoms and bonds, scales that are intrinsic to molecular dynamics but not directly resolved by most experimental probes. As a result, existing coherent-control experiments, which overwhelmingly rely on spectroscopic observables, leave a crucial blind spot: the direct, real-space recovery of all atomic and molecular rearrangements in response to coherently controlled excitations. Here, we overcome this limitation by integrating a Tannor-Kosloff-Rice pump-control-probe scheme with ultrafast X-ray scattering to capture snapshots of the wavepacket motion in a benchmark molecular system. We demonstrate this by photoexciting diatomic iodine vapor with a visible pump pulse, selectively steering the wavepacket toward ground-state recombination or dissociative pathways with a time-delayed near-IR control pulse, and recording the dynamics with angstrom and femtosecond precision with an ultrashort hard X-ray probe pulse. By comparing these structural observations with numerical solutions of the time-dependent Schrödinger equation, we reveal how coherent control actively reshapes the molecular charge density distribution. Our results pave the way for leveraging structural feedback as a control handle and provide a fundamental microscopic visualization of quantum decoherence and energy redistribution at the atomic level.

Hopper, Thomas R. [SLAC National Accelerator Labor↗
DOE OSTI2020

Materials Data on AgH24C9S3N6ClO4 by Materials Project

AgC9H24(N2S)3ClO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AgC9H24(N2S)3 cluster and two ClO4 clusters. In the AgC9H24(N2S)3 cluster, Ag1+ is bonded to four S2- atoms to form edge-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.70 Å. There are nine inequivalent C+0.89+ sites. In the first C+0.89+ site, C+0.89+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.73 Å. In the second C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the fourth C+0.89+ site, C+0.89+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.73 Å. In the fifth C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the sixth C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the seventh C+0.89+ site, C+0.89+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.35 Å. The C–S bond length is 1.71 Å. In the eighth C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+0.89+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+0.89+ and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+0.89+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C+0.89+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C+0.89+ and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C+0.89+ and one H1+ atom. The N–H bond length is 1.01 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one C+0.89+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C+0.89+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C+0.89+ atom. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta10SeS3 by Materials Project

Ta10SeS3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ta10SeS3 sheet oriented in the (0, 0, 1) direction. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to one Se and four equivalent S atoms. The Ta–Se bond length is 3.21 Å. All Ta–S bond lengths are 2.54 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.66 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to four equivalent Ta and one Se atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–Se bond length is 2.92 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.73 Å. In the seventh Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.87 Å. The Ta–S bond length is 2.68 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.72 Å. In the ninth Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. In the tenth Ta site, Ta is bonded in a body-centered cubic geometry to eight Ta atoms. Se is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the second S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the third S site, S is bonded in a 5-coordinate geometry to five Ta atoms.

36 MATERIALS SCIENCE↗