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Materials Data on Ca(H8O5)2 by Materials Project

Ca(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca(H8O5)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to one H and eight O atoms. The Ca–H bond length is 2.62 Å. There are a spread of Ca–O bond distances ranging from 2.38–2.81 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. There are thirty-two inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.02 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. In the fifth 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 sixth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.12 Å) and one longer (1.38 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the tenth 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 eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.51 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the sixteenth 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 seventeenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the eighteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the twenty-fourth 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 twenty-fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the twenty-sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.58 Å) H–O bond length. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the twenty-ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the thirtieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirty-first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the thirty-second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ca and three H atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and three H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Ca and three H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Ca and three H atoms. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one H and one O atom. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one H and one O atom. The O–O bond length is 1.49 Å. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three H and one O atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to three H and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(H2O3)2 by Materials Project

Sr(H2O3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to one H and nine O atoms. The Sr–H bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.61–3.06 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 Sr and 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 0.99 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the second O site, O is bonded in a single-bond geometry to two equivalent Sr, one H, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr, one H, and one O atom. The O–O bond length is 1.32 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH32C8S4(NO5)2 by Materials Project

CoH8(S2O5)2(N(CH3)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two CoH8(S2O5)2 clusters. In each CoH8(S2O5)2 cluster, Co2+ is bonded in an octahedral geometry to two equivalent S2- and four O2- atoms. Both Co–S bond lengths are 2.49 Å. There are two shorter (2.15 Å) and two longer (2.18 Å) Co–O bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. 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 1.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Co2+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4AgP(XeF3)2 by Materials Project

(Xe)2Fe4AgF4PF2 crystallizes in the tetragonal I-4c2 space group. The structure is zero-dimensional and consists of four difluorophosphine molecules, eight xenon molecules, and four Fe4AgF4 clusters. In each Fe4AgF4 cluster, Fe is bonded in a distorted single-bond geometry to one F atom. The Fe–F bond length is 1.85 Å. Ag is bonded in a 4-coordinate geometry to four equivalent F atoms. All Ag–F bond lengths are 2.40 Å. F is bonded in an L-shaped geometry to one Fe and one Ag atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH4S2NO8 by Materials Project

(InH3(SO4)2)2N2H2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and one InH3(SO4)2 ribbon oriented in the (0, 1, 0) direction. In the InH3(SO4)2 ribbon, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The In–H bond length is 1.69 Å. There are a spread of In–O bond distances ranging from 2.16–2.43 Å. In the second In3+ site, In3+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and three O2- atoms. The In–H bond length is 1.68 Å. There are a spread of In–O bond distances ranging from 2.09–2.32 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one In3+ atom. 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 In3+ atom. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. In the third S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.60 Å. In the fourth S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one In3+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP4N2O19 by Materials Project

NiO6NiP8(NO13)2(NO)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitroxyl molecules, two oxygen molecules, one NiO6 cluster, and one NiP8(NO13)2 cluster. In the NiO6 cluster, Ni is bonded in a linear geometry to two equivalent O atoms. Both Ni–O bond lengths are 1.81 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. In the NiP8(NO13)2 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.92 Å) and two longer (2.00 Å) Ni–O bond length. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.66 Å) N–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ni and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a single-bond geometry to one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH3(CN)6 by Materials Project

Co(H(CN)2)3 crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one cobalt molecule and three H(CN)2 clusters. In each H(CN)2 cluster, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one C+2.33+ and one H1+ atom. The N–H bond length is 1.27 Å. H1+ is bonded in a linear geometry to two equivalent N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa2NiO2 by Materials Project

KNa2NiO2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K1+ is bonded in a single-bond geometry to one O2- atom. The K–O bond length is 2.84 Å. Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.31 Å) and two longer (2.47 Å) Na–O bond lengths. Ni1+ is bonded in a linear geometry to two O2- atoms. Both Ni–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, four equivalent Na1+, and one Ni1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one Ni1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cu2I4O by Materials Project

Rb2Cu2OI4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Rb–O bond length is 2.77 Å. There are a spread of Rb–I bond distances ranging from 3.70–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Rb–O bond length is 2.78 Å. There are a spread of Rb–I bond distances ranging from 3.66–3.87 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.67 Å. In the second Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.67 Å. O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.51–3.78 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the fourth I1- site, I1- is bonded in a 7-coordinate geometry to four Rb1+, two Cu2+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3HN2O7 by Materials Project

Hg3N2HO7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Hg3N2HO7 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Hg+1.67+ sites. In the first Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.18 Å. In the second Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one Hg+1.67+ and five O2- atoms. The Hg–Hg bond length is 2.60 Å. There are a spread of Hg–O bond distances ranging from 2.33–2.95 Å. In the third Hg+1.67+ site, Hg+1.67+ is bonded in a distorted single-bond geometry to one Hg+1.67+ and one O2- atom. The Hg–O bond length is 2.22 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Hg+1.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.67+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.67+ and one N4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.67+ and one N4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Hg+1.67+ and one N4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Hg20 by Materials Project

Rb3Hg20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Hg atoms. All Rb–Hg bond lengths are 4.09 Å. There are nineteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Hg bond lengths are 3.20 Å. In the second Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.36 Å. In the fifth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Hg bond lengths are 3.20 Å. In the sixth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.11–3.36 Å. In the seventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.11 Å. In the eighth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. In the ninth Hg site, Hg is bonded in a cuboctahedral geometry to twelve Hg atoms. All Hg–Hg bond lengths are 3.36 Å. In the tenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the eleventh Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. Both Hg–Hg bond lengths are 3.20 Å. In the twelfth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.11 Å. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the fourteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the fifteenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. In the sixteenth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. The Hg–Hg bond length is 3.07 Å. In the seventeenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the eighteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six equivalent Hg atoms. In the nineteenth Hg site, Hg is bonded in a cuboctahedral geometry to twelve Hg atoms. All Hg–Hg bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2IO by Materials Project

C2OI crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of eight 3,4-diiodo-3-cyclobutene-1,2-dione molecules. there are four inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one O atom. The C–C bond length is 1.49 Å. The C–O bond length is 1.21 Å. In the second C site, C is bonded in a distorted T-shaped geometry to two C and one I atom. The C–C bond length is 1.39 Å. The C–I bond length is 2.04 Å. In the third C site, C is bonded in a distorted T-shaped geometry to two C and one I atom. The C–C bond length is 1.50 Å. The C–I bond length is 2.05 Å. In the fourth C site, C is bonded in a distorted single-bond geometry to one C and one O atom. The C–O bond length is 1.22 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a single-bond geometry to one C atom. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one C atom. In the second I site, I is bonded in a single-bond geometry to one C 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 eleven 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. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the seventh 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 eighth 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 ninth 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. In the tenth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the eleventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. There are sixteen inequivalent S2- sites. In the first 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 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. All S–Zn bond lengths are 2.36 Å. In the fifth 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 sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. 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 equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. 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 Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the twelfth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the thirteenth 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 fourteenth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixteenth 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 H2RuN2Cl5O by Materials Project

RuH2OCl5N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four RuH2OCl5 clusters. In each RuH2OCl5 cluster, Ru5+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Ru–O bond length is 2.17 Å. There are a spread of Ru–Cl bond distances ranging from 2.24–2.32 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 0.98 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. O2- is bonded in a distorted bent 120 degrees geometry to one Ru5+ and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnC8(S3N)2 by Materials Project

(C)4Sn(CS)2(C3N)2Sn3C20(N3S11)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; eight methane molecules; two Sn(CS)2 clusters; and one Sn3C20(N3S11)2 sheet oriented in the (0, 0, 1) direction. In each Sn(CS)2 cluster, Sn2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 3.05 Å. C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.62 Å. S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ atom. In the Sn3C20(N3S11)2 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted octahedral geometry to six S2- atoms. There are two shorter (2.33 Å) and four longer (2.66 Å) Sn–S bond lengths. In the second Sn2+ site, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.01 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–S bond length. In the second C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two S2- atoms. The C–N bond length is 1.54 Å. There is one shorter (1.79 Å) and one longer (1.88 Å) C–S bond length. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the fourth C2+ site, C2+ is bonded in a water-like geometry to two equivalent S2- atoms. Both C–S bond lengths are 1.69 Å. In the fifth C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one N3- and one S2- atom. The C–N bond length is 1.42 Å. The C–S bond length is 1.64 Å. In the sixth C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one N3- and one S2- atom. The C–N bond length is 1.35 Å. The C–S bond length is 1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in an L-shaped geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three C2+ atoms. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Sn2+ and one C2+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Sn2+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Sn2+ and two C2+ atoms. In the sixth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.84 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.90 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.09 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.04 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.97–3.14 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.90–2.98 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.03 Å. In the ninth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si+2.40- atoms. There are two shorter (2.83 Å) and one longer (2.91 Å) Mg–Si bond lengths. In the tenth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.09 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a linear geometry to two Si+2.40- atoms. There are one shorter (2.72 Å) and one longer (2.83 Å) Mg–Si bond lengths. In the twelfth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.91–3.11 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.37 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.40 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are two shorter (2.47 Å) and one longer (2.70 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.63 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.59 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are one shorter (2.53 Å) and two longer (2.54 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMnSb2 by Materials Project

BaMnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. Mn2+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.75 Å. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the third Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the fourth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Ba bond lengths are 3.62 Å. All Sb–Mn bond lengths are 2.75 Å. In the sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Mn bond lengths are 2.75 Å. In the seventh Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the eighth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2N5F11 by Materials Project

(N2)5(Sb2F11)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight N2 clusters and eight Sb2F11 clusters. In each N2 cluster, there are four inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a bent 120 degrees geometry to two N+0.20+ atoms. Both N–N bond lengths are 1.28 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one N+0.20+ atom. The N–N bond length is 1.13 Å. In the third N+0.20+ site, N+0.20+ is bonded in a distorted linear geometry to two N+0.20+ atoms. The N–N bond length is 1.13 Å. In the fourth N+0.20+ site, N+0.20+ is bonded in a distorted linear geometry to two N+0.20+ atoms. In each Sb2F11 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗