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DOE OSTI2020

Materials Data on Co6C13(SO6)2 by Materials Project

Co2C5O4Co(CO)2Co2C2SO2Co5C10SO9(CSCoO)2(CO)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five formaldehyde molecules, two CSCoO clusters, one Co(CO)2 cluster, one Co2C2SO2 cluster, one Co2C5O4 cluster, and one Co5C10SO9 cluster. In each CSCoO cluster, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.73 Å. The Co–S bond length is 1.81 Å. C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. S2- is bonded in a distorted single-bond geometry to one Co2+ atom. O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co(CO)2 cluster, Co2+ is bonded in a distorted L-shaped geometry to two C+1.23+ atoms. There is one shorter (1.53 Å) and one longer (1.70 Å) Co–C bond length. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.98 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C2SO2 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted bent 120 degrees geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.76 Å. The Co–S bond length is 1.85 Å. In the second Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.84 Å. The Co–S bond length is 2.14 Å. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 1-coordinate geometry to two Co2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C5O4 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.51–1.74 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.55–1.86 Å. There are five inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to two Co2+ atoms. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.99 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co5C10SO9 cluster, there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.78 Å) and one longer (1.81 Å) Co–C bond length. The Co–S bond length is 2.08 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.63 Å) and one longer (1.80 Å) Co–C bond length. The Co–S bond length is 2.27 Å. In the third Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.63–1.75 Å. In the fourth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two C+1.23+ atoms. There is one shorter (1.71 Å) and one longer (1.86 Å) Co–C bond length. In the fifth Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.39–1.81 Å. There are ten inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.09 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to three Co2+ atoms. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.06 Å. In the eighth C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.19 Å. In the ninth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. In the tenth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.11 Å. S2- is bonded in a 3-coordinate geometry to two Co2+ and one O2- atom. The S–O bond length is 3.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH5SO4 by Materials Project

Na2H10SO8S crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and four Na2H10SO8 ribbons oriented in the (1, 0, 0) direction. In each Na2H10SO8 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.45 Å. There are ten 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 0.98 Å. 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 0.99 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the third 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 fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCu(Mo2O9)6 by Materials Project

U(Mo2O7)6CuO12 is Modderite-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three CuO12 clusters and three U(Mo2O7)6 clusters. In each CuO12 cluster, Cu is bonded in an octahedral geometry to six equivalent O atoms. All Cu–O bond lengths are 2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In each U(Mo2O7)6 cluster, U is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.43 Å) and six longer (2.46 Å) U–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one U and three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Pd by Materials Project

Rb4PdRb8Pd3 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Rb4Pd clusters and two Rb8Pd3 sheets oriented in the (0, 0, 1) direction. In each Rb4Pd cluster, Rb is bonded in a single-bond geometry to one Pd atom. The Rb–Pd bond length is 3.16 Å. Pd is bonded in a square co-planar geometry to four equivalent Rb atoms. In each Rb8Pd3 sheet, Rb is bonded in a water-like geometry to two Pd atoms. There are one shorter (3.56 Å) and one longer (3.72 Å) Rb–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH12(BrO6)2 by Materials Project

CoH12(O6Br)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Co–O bond lengths are 2.13 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. Br5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B9H11 by Materials Project

B7H9(BH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and four B7H9 clusters. In each B7H9 cluster, there are fourteen inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–B bond length is 1.84 Å. The B–H bond length is 1.19 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to one B1- and two H+0.82+ atoms. The B–B bond length is 1.99 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourth B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.34 Å. In the fifth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the sixth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the seventh B1- site, B1- is bonded in a distorted bent 120 degrees geometry to one B1- and two H+0.82+ atoms. The B–B bond length is 1.82 Å. Both B–H bond lengths are 1.37 Å. In the eighth B1- site, B1- is bonded in a 7-coordinate geometry to seven B1- atoms. There are a spread of B–B bond distances ranging from 1.78–1.98 Å. In the ninth B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–H bond length is 1.19 Å. In the tenth B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–H bond length is 1.19 Å. In the eleventh B1- site, B1- is bonded in a distorted water-like geometry to one B1- and two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the twelfth B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.34 Å. In the thirteenth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourteenth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are eighteen inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the sixth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the seventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the eighth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the ninth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the tenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the eleventh H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the twelfth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the thirteenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fourteenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fifteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the sixteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the seventeenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the eighteenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSi6(H27C10)2 by Materials Project

FeSi6(C10H27)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 345950-17-6 molecules. Fe is bonded in a linear geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.07 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four C atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. In the second Si site, Si is bonded to four C atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the third Si site, Si is bonded to four C atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. There are ten inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Fe and three Si atoms to form corner-sharing CFeSi3 tetrahedra. In the ninth C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are twenty-seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoC8(SF3)4 by Materials Project

CoC8(SF3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CoC8(SF3)4 cluster. Co2+ is bonded to five S2- atoms to form edge-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.16–2.41 Å. There are eight inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the second C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the third C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fourth C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fifth C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.72 Å. In the sixth C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the seventh C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. In the eighth C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+ and one C+2.25+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+, one C+2.25+, and two F1- atoms. There are one shorter (2.79 Å) and one longer (3.34 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Co2+, one C+2.25+, and one F1- atom. The S–F bond length is 2.79 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+, one C+2.25+, and one F1- atom. The S–F bond length is 2.77 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cd(BrO2)6 by Materials Project

(CaO5Br2)2Cd(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Cd(OBr)2 clusters and two CaO5Br2 ribbons oriented in the (1, 1, 0) direction. In each Cd(OBr)2 cluster, Cd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 2.13 Å. O2- is bonded in a water-like geometry to one Cd2+ and one Br3+ atom. The O–Br bond length is 1.83 Å. Br3+ is bonded in a single-bond geometry to one O2- atom. In each CaO5Br2 ribbon, Ca2+ is bonded to five O2- atoms to form distorted edge-sharing CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.73 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Br3+ atom. The O–Br bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Br3+ atom. The O–Br bond length is 1.72 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlS2NCl4 by Materials Project

AlCl4NS2 is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AlCl4 clusters and four NS2 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. All Al–Cl bond lengths are 2.16 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each NS2 cluster, N5+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom.

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 fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the second 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 third S2- site, S2- is bonded to four equivalent 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 equivalent 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. All S–Zn bond lengths are 2.36 Å. In the sixth 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 seventh 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 eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth 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 tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eleventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the twelfth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the thirteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourteenth 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 fifteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAg(CN)2 by Materials Project

AgTl(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.09 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two C2+ and one N3- atom. Both Ag–C bond lengths are 2.08 Å. The Ag–N bond length is 3.10 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.08 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.91–3.50 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Tl–N bond distances ranging from 2.82–3.08 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Ag1+, two Tl1+, and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAu2(CN)4 by Materials Project

CoAu2(CN)4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional and consists of two CoAu2(CN)4 frameworks. Co2+ is bonded in a tetrahedral geometry to four N3- atoms. All Co–N bond lengths are 1.93 Å. Au1+ is bonded in a distorted linear geometry to two C2+ atoms. Both Au–C bond lengths are 1.99 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Au1+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one Au1+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Co2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Co2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9BrO4 by Materials Project

H9O4Br is alpha U structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two H9O4Br clusters. there are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.20 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.21 Å. 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 0.99 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 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 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 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.23 Å. In the sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. 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- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3H24Ru(ClO2)6 by Materials Project

(Li(H2O)4)3RuCl6 is Tungsten Carbide-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ruthenium(6+) hexachloride molecules and four Li(H2O)4 clusters. In each Li(H2O)4 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are two shorter (2.14 Å) and four longer (2.16 Å) Li–O bond lengths. There are twelve 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 0.98 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 O2- atom. The H–O bond length is 0.98 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3S2(OF2)2 by Materials Project

CF3C2S2O2F crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four fluoroform molecules and two C2S2O2F ribbons oriented in the (2, 0, 1) direction. In each C2S2O2F ribbon, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.80 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and one F1- atom. The S–F bond length is 3.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3BrO by Materials Project

H3OBr crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one H3OBr sheet oriented in the (1, 1, 1) direction. there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.08 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.09 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Br1- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗