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Materials Data on Na4AsP(H15O11)2 by Materials Project

Na4AsH29O18HPO4 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two phosphoric acid molecules and two Na4AsH29O18 ribbons oriented in the (0, 1, 0) direction. In each Na4AsH29O18 ribbon, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.48 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.48 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.71 Å) and one longer (1.78 Å) As–O bond length. There are twenty-nine 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 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 0.98 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 0.98 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 0.98 Å. In the twenty-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 twenty-sixth 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 twenty-seventh 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 twenty-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 twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. 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 one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one 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 single-bond geometry to one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two 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 Na1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY(MnGe)4 by Materials Project

SmY(MnGe)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Sm–Ge bond lengths are 3.10 Å. Y is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Y–Ge bond lengths are 3.09 Å. Mn is bonded to four Ge atoms to form a mixture of edge and corner-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSm(MnGe)4 by Materials Project

SmNd(MnGe)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Sm–Ge bond lengths are 3.13 Å. Nd is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Nd–Ge bond lengths are 3.13 Å. Mn is bonded to four Ge atoms to form a mixture of corner and edge-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.71 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCl2O13 by Materials Project

UO13Cl2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four UO13Cl2 clusters. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two ClO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.50 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eleventh O site, O is bonded in a single-bond geometry to one U atom. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni43(GeB4)3 by Materials Project

Ni43(B4Ge)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seventeen inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two B atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two B atoms. The Ni–Ni bond length is 2.49 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.49 Å. Both Ni–B bond lengths are 2.08 Å. In the fourth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–B bond lengths are 2.08 Å. In the fifth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.49 Å. Both Ni–B bond lengths are 2.08 Å. In the sixth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–B bond lengths are 2.08 Å. In the seventh Ni site, Ni is bonded in a cuboctahedral geometry to twelve Ni atoms. In the eighth Ni site, Ni is bonded in a cuboctahedral geometry to twelve Ni atoms. In the ninth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Ni and three B atoms. The Ni–Ni bond length is 2.39 Å. All Ni–B bond lengths are 2.08 Å. In the tenth Ni site, Ni is bonded to three B and one Ge atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. There are two shorter (2.09 Å) and one longer (2.10 Å) Ni–B bond lengths. The Ni–Ge bond length is 2.38 Å. In the eleventh Ni site, Ni is bonded to three equivalent B and one Ge atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.37 Å. In the twelfth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Ni and three equivalent B atoms. The Ni–Ni bond length is 2.39 Å. All Ni–B bond lengths are 2.08 Å. In the thirteenth Ni site, Ni is bonded to three B and one Ge atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.37 Å. In the fourteenth Ni site, Ni is bonded to three B and one Ge atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.37 Å. In the fifteenth Ni site, Ni is bonded to three equivalent B and one Ge atom to form distorted corner-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.37 Å. In the sixteenth Ni site, Ni is bonded to three equivalent B and one Ge atom to form a mixture of distorted edge and corner-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.37 Å. In the seventeenth Ni site, Ni is bonded in a distorted tetrahedral geometry to four Ni atoms. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the fourth B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted tetrahedral geometry to four Ni atoms. In the second Ge site, Ge is bonded in a distorted tetrahedral geometry to four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be13W by Materials Project

Be13W crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are six inequivalent Be sites. In the first Be site, Be is bonded in a distorted single-bond geometry to two Be and one W atom. Both Be–Be bond lengths are 2.11 Å. The Be–W bond length is 2.19 Å. In the second Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.46 Å. In the third Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.46 Å. In the fourth Be site, Be is bonded in a cuboctahedral geometry to twelve Be atoms. All Be–Be bond lengths are 2.28 Å. In the fifth Be site, Be is bonded to four equivalent W atoms to form corner-sharing BeW4 tetrahedra. All Be–W bond lengths are 2.98 Å. In the sixth Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.46 Å. W is bonded in a 6-coordinate geometry to eight Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2(FeO4)2 by Materials Project

(LiMnO2)2LiFeO2FeO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one iron dihydroxide molecule; one LiFeO2 ribbon oriented in the (0, 1, 1) direction; and two LiMnO2 ribbons oriented in the (0, 1, 1) direction. In the LiFeO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.63 Å. Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.41 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Fe3+ atom. In each LiMnO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.41 Å. Mn+3.50+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.66 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9C3SeSN2Cl by Materials Project

CH3C2N2H6SeSCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two methane molecules and one C2N2H6SeSCl cluster. In the C2N2H6SeSCl cluster, there are two inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ 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 1.79 Å. In the second C+0.67+ site, C+0.67+ 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 1.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.90 Å. The N–S bond length is 1.57 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.84 Å. The N–S bond length is 1.59 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. Se2- is bonded in a distorted water-like geometry to two N3- and one Cl1- atom. The Se–Cl bond length is 2.97 Å. S2- is bonded in a distorted tetrahedral geometry to two C+0.67+ and two N3- atoms. Cl1- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Cu4Si3Ge by Materials Project

Eu2Cu4GeSi3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Eu2Cu4GeSi3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Eu–Si bond lengths are 3.18 Å. In the second Eu2+ site, Eu2+ is bonded to eight Si4- atoms to form EuSi8 hexagonal bipyramids that share corners with eight equivalent CuSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, edges with four equivalent CuSi4 tetrahedra, and faces with four equivalent EuSi8 hexagonal bipyramids. There are four shorter (3.16 Å) and four longer (3.17 Å) Eu–Si bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Cu–Si bond lengths are 2.40 Å. In the second Cu1+ site, Cu1+ is bonded to four Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent EuSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with two equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.43 Å) Cu–Si bond lengths. Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.45 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Cu1+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 1-coordinate geometry to four equivalent Eu2+, four equivalent Cu1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeN2Cl5O by Materials Project

FeN2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeN2OCl5 clusters. Fe3+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Fe–O bond length is 1.85 Å. There are a spread of Fe–Cl bond distances ranging from 2.23–2.39 Å. N2+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.48 Å. O2- is bonded in a distorted single-bond geometry to one Fe3+ and three Cl1- atoms. There are two shorter (2.31 Å) and one longer (2.56 Å) O–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent N2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H12Pd(CCl)4 by Materials Project

PdSb2H12(CCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PdSb2H12(CCl)4 clusters. Pd2+ is bonded in a distorted L-shaped geometry to one Sb3+ and two Cl1- atoms. The Pd–Sb bond length is 2.55 Å. Both Pd–Cl bond lengths are 2.40 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.14 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to one Pd2+, two C4-, and two Cl1- atoms. There are one shorter (2.43 Å) and one longer (3.01 Å) Sb–Cl bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two C4- and two Cl1- atoms. There are one shorter (2.42 Å) and one longer (3.08 Å) Sb–Cl bond lengths. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- 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 C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- 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. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Pd2+ and one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr10O15 by Materials Project

LiCr10O15 is Ilmenite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.60 Å. There are three inequivalent Cr+2.90+ sites. In the first Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Cr–O bond distances ranging from 2.02–2.32 Å. In the second Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the third Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cr–O bond distances ranging from 1.96–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Cr+2.90+ atoms to form distorted OLiCr3 tetrahedra that share a cornercorner with one OCr6 octahedra, a cornercorner with one OLiCr3 tetrahedra, corners with four equivalent OCr4 trigonal pyramids, and an edgeedge with one OCr6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+2.90+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.90+ atoms. In the fourth O2- site, O2- is bonded to four Cr+2.90+ atoms to form OCr4 trigonal pyramids that share corners with two equivalent OLiCr3 tetrahedra, a cornercorner with one OCr4 trigonal pyramid, an edgeedge with one OCr6 octahedra, and an edgeedge with one OCr4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to four Cr+2.90+ atoms. In the sixth O2- site, O2- is bonded to six Cr+2.90+ atoms to form OCr6 octahedra that share corners with two equivalent OLiCr3 tetrahedra, edges with two equivalent OLiCr3 tetrahedra, and edges with four equivalent OCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCr3O8 by Materials Project

LiTiO2LiCrO2(CrO2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two chromhydroxyd molecules; one LiTiO2 ribbon oriented in the (1, 1, 1) direction; and one LiCrO2 sheet oriented in the (0, 1, -1) direction. In the LiTiO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.64 Å. Ti4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.40 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Ti4+ atom. In the LiCrO2 sheet, Li1+ is bonded in a distorted linear geometry to two O2- atoms. Both Li–O bond lengths are 1.67 Å. Cr+3.33+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.39–6.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Cr+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH6(OF)3 by Materials Project

MnH6(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MnH6(OF)3 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mn–O bond lengths are 2.17 Å. There is two shorter (1.90 Å) and two longer (1.92 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.03 Å) and two longer (2.15 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.86 Å. There are six 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. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mn3+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9B3C6Br5 by Materials Project

Ce9B3C6Br5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Ce+3.11+ sites. In the first Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the second Ce+3.11+ site, Ce+3.11+ is bonded in a 10-coordinate geometry to two equivalent B1-, four C+3.33-, and four Br1- atoms. Both Ce–B bond lengths are 2.65 Å. All Ce–C bond lengths are 2.70 Å. There are two shorter (3.21 Å) and two longer (3.57 Å) Ce–Br bond lengths. In the third Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.33 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the fourth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.32 Å) Ce–Br bond lengths. In the fifth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.40 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.25 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the sixth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.33 Å) Ce–Br bond lengths. In the seventh Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the eighth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.77 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.33 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the ninth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.33 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.32 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the tenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.33 Å) Ce–Br bond lengths. In the eleventh Ce+3.11+ site, Ce+3.11+ is bonded in a 10-coordinate geometry to two equivalent B1-, four C+3.33-, and four Br1- atoms. Both Ce–B bond lengths are 2.65 Å. All Ce–C bond lengths are 2.69 Å. There are two shorter (3.21 Å) and two longer (3.57 Å) Ce–Br bond lengths. In the twelfth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.26 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the thirteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.32 Å) and one longer (3.39 Å) Ce–Br bond lengths. In the fourteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.26 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the fifteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.13 Å) and one longer (3.32 Å) Ce–Br bond lengths. In the sixteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the seventeenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.25 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the eighteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted bent 150 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.52 Å. In the second B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the third B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.54 Å. In the fourth B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the fifth B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the sixth B1- site, B1- is bonded in a distorted bent 150 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.52 Å. There are twelve inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the second C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the third C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the fourth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the fifth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the sixth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the seventh C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the eighth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the ninth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the tenth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the eleventh C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the twelfth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the sixth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the seventh Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the eighth Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the ninth Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the tenth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtC4(NCl3)2 by Materials Project

PtC4(NCl3)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtC4(NCl3)2 ribbons oriented in the (1, 0, 0) direction. Pt2- is bonded in an octahedral geometry to six Cl1- atoms. All Pt–Cl bond lengths are 2.35 Å. C+3.50+ is bonded in a distorted single-bond geometry to one N3- and two equivalent Cl1- atoms. The C–N bond length is 1.25 Å. Both C–Cl bond lengths are 2.61 Å. N3- is bonded in a linear geometry to two equivalent C+3.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and two equivalent C+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2- atom.

36 MATERIALS SCIENCE↗
NASA NTRS2019

X-Ray Photoelectron Spectroscopy

The interaction of photon and the electron goes back to the early part of 19th century emanating from the photo-electric effect depicted by none other than Albert Einstein (Ref 1) described in 1905, and the redistribution of kinetic energy resulting from the interaction of x-ray and solids reported during early part of the century (Ref.2). The spectrum resolutions obtained at that time was not sufficient to observe distinct peaks in spectra for materials. Thus, these phenomena hardly attracted any attention for many years following these discoveries. The modern X-ray Photoelectron Spectroscopy (XPS) has been possible by the extensive and significant contribution from Kai Siegbahn and others (Ref.3, 4) of Uppsala University. Siegbahn developed and employed a high-resolution electron spectrometer that revealed electron peaks in a spectrum emerging from the interaction of x-rays and solids. Eventually, Kai Siegbahn received Nobel Prize in 1981 for his contributions to XPS. Around 1958, shifts in elemental peaks were realized in compounds when the same elements are bound to other but different elements. This discovery resulted in the chemical state identification in various chemicals as well as the oxidation states of atoms in compounds. Because of these useful physical effects, the Uppsala group named XPS with a synonymous name of ESCA (Electron Spectroscopy for Chemical Analysis) used widely today and will be used here alternatively. Therefore, XPS or ESCA not only identifies the element, but also the compound these elements form, from their chemical shifts. Compared to other micro-analytical techniques such as Energy Dispersive (EDS) or Wavelength Dispersive (WDS) techniques, XPS analyzes only few atomic layers present on the surface. This was discovered early in 1966 (Ref. 5). While this has awarded a merit to the analytical technique to analyze very thin layers such as films and coatings, it often analyzes the adsorbed superficial gases and contaminations on a sample introduced to its analytical chamber. This necessitates the surface is cleaned and the underlying material, material of interest, is exposed in a clean environment such that the material of interest is analyzed. The cleaning is accomplished by a scanning ion gun within the analytical chamber of the instrument. Ion gun uses an argon gas and is commonly attached in most modern machines. Reliable and efficient vacuum systems employed in modern machines does not allow adsorbed layers to rebuild after the surface is cleaned. Development of efficient and reliable vacuum pumps over these developmental years is yet another important step in the commercialization of XPS machines. Vacuum levels of better than 10-7 torr are essential to increase the mean free path of electrons released from the sample surface. Thus, modern machines are equipped with high capacity ion, turbo or cryogenic pumps in their analytical chambers. Today, XPS has advanced from an applied physics laboratory to industry for use in quality control as well as analysis of contaminants and has taken a dominant role in microanalysis. Its uniqueness arises from the fact that it is considered non-destructive compared to other common micro-analytical techniques using the electron and ion excitation sources. Polymers and plastics could be analyzed since the binding energies of saturated and unsaturated bonds in atoms could be separated. Extremely thin layers could be analyzed including materials with layered structures. The technique, though did not advance for many years, has now opened a new window for research as well as applications in industry due to its ability to separate and measure the chemical shifts in bound elements. Principles

Panda, Binayak↗
DOE OSTI2020

Materials Data on H8AuC2S2N4ClO4 by Materials Project

AuC2H8(N2S)2ClO4 crystallizes in the orthorhombic Pcca space group. The structure is zero-dimensional and consists of four AuC2H8(N2S)2 clusters and four ClO4 clusters. In each AuC2H8(N2S)2 cluster, Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.32 Å. C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. S2- is bonded in a water-like geometry to one Au1+ and one C4+ atom. In each ClO4 cluster, there are two 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 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗