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DOE OSTI2020

Materials Data on H18Se3(NO3)4 by Materials Project

(NH3)2(N2H)2H2(HNO2)2(H2O)4(H3SeO3)4(H2SeO2)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules; two diazene molecules; two hydrogen molecules; two hydroxylamine, n-hydroxy- molecules; four water molecules; two H2SeO2 clusters; and two H3SeO3 clusters. In each H2SeO2 cluster, 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 Se2- atom. The H–Se bond length is 1.53 Å. Se2- is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.66 Å) and one longer (1.85 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In each H3SeO3 cluster, there are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 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 0.98 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 Se2- atom. The H–Se bond length is 1.52 Å. In the sixth 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 Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoMoH24N6ClO7 by Materials Project

(H2MoO5)2(Co(NH3)6)2(H2O)4Cl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, eight water molecules, and four H2MoO5 clusters. In each H2MoO5 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeH10Se3N4 by Materials Project

GeSe3(NH3)2(NH2)2 crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of thirty-two ammonia molecules, thirty-two ammonia molecules, and eight GeSe3 clusters. In each GeSe3 cluster, there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form edge-sharing GeSe4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.45 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form edge-sharing GeSe4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Ge4+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two Ge4+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3P11(H3N)3 by Materials Project

Cs3P11(NH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four P+0.09-, one N3-, and one H+0.78+ atom. There are a spread of Cs–P bond distances ranging from 3.75–4.06 Å. The Cs–N bond length is 3.09 Å. The Cs–H bond length is 3.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to eight P+0.09- and one N3- atom. There are a spread of Cs–P bond distances ranging from 3.74–4.06 Å. The Cs–N bond length is 3.55 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven P+0.09-, one N3-, and three H+0.78+ atoms. There are a spread of Cs–P bond distances ranging from 3.66–4.09 Å. The Cs–N bond length is 3.14 Å. There are a spread of Cs–H bond distances ranging from 3.02–3.45 Å. There are eleven inequivalent P+0.09- sites. In the first P+0.09- site, P+0.09- is bonded in a 6-coordinate geometry to three Cs1+ and three P+0.09- atoms. There are a spread of P–P bond distances ranging from 2.17–2.26 Å. In the second P+0.09- site, P+0.09- is bonded in a 5-coordinate geometry to two Cs1+ and three P+0.09- atoms. There are a spread of P–P bond distances ranging from 2.17–2.26 Å. In the third P+0.09- site, P+0.09- is bonded to three Cs1+ and two P+0.09- atoms to form a mixture of distorted edge and corner-sharing PCs3P2 square pyramids. There are one shorter (2.17 Å) and one longer (2.18 Å) P–P bond lengths. In the fourth P+0.09- site, P+0.09- is bonded to two equivalent Cs1+ and three P+0.09- atoms to form distorted PCs2P3 trigonal bipyramids that share a cornercorner with one PCs3P2 square pyramid, an edgeedge with one PCs3P2 square pyramid, and an edgeedge with one PCs2P3 trigonal bipyramid. There are a spread of P–P bond distances ranging from 2.17–2.27 Å. In the fifth P+0.09- site, P+0.09- is bonded in a 3-coordinate geometry to one Cs1+ and three P+0.09- atoms. There are one shorter (2.18 Å) and one longer (2.27 Å) P–P bond lengths. In the sixth P+0.09- site, P+0.09- is bonded in a 2-coordinate geometry to two Cs1+ and two P+0.09- atoms. In the seventh P+0.09- site, P+0.09- is bonded in a 3-coordinate geometry to one Cs1+ and three P+0.09- atoms. The P–P bond length is 2.28 Å. In the eighth P+0.09- site, P+0.09- is bonded in a distorted trigonal non-coplanar geometry to three P+0.09- atoms. In the ninth P+0.09- site, P+0.09- is bonded in a 4-coordinate geometry to one Cs1+ and three P+0.09- atoms. The P–P bond length is 2.27 Å. In the tenth P+0.09- site, P+0.09- is bonded in a 4-coordinate geometry to three Cs1+ and two P+0.09- atoms. In the eleventh P+0.09- site, P+0.09- is bonded in a 4-coordinate geometry to one Cs1+ and three P+0.09- atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H+0.78+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H+0.78+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H+0.78+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to two Cs1+ and one N3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2H12C2S3(NO8)2 by Materials Project

U2S3O16(CH3)2(NH3)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ammonia molecules; four methane molecules; and one U2S3O16 sheet oriented in the (1, 0, 0) direction. In the U2S3O16 sheet, there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.45 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.51 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.45 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourth S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the fifth S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the sixth S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one S2- atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH36S4N11 by Materials Project

(NH3)8(NH4)3SbS4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, six ammonium molecules, and two SbS4 clusters. In each SbS4 cluster, Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.36–2.38 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5N2Cl by Materials Project

(NH2)2(NH3)2Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of sixteen ammonia molecules; sixteen ammonia molecules; and sixteen Cl2 ribbons oriented in the (1, 0, 0) direction. In each Cl2 ribbon, Cl1- is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH12N4F3 by Materials Project

BNH3F3(NH3)3 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four BNH3F3 clusters. In each BNH3F3 cluster, B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.55 Å. There is one shorter (1.42 Å) and two longer (1.43 Å) B–F bond length. N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH18Br2N6ClO3 by Materials Project

Co(NH3)6ClO3(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrobromic acid molecules, and four ClO3 clusters. In each ClO3 cluster, there are three 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 1.52 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3P4H8N2(O3F)4 by Materials Project

Co3P4H2(O3F)4(NH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one Co3P4H2(O3F)4 sheet oriented in the (0, 0, 1) direction. In the Co3P4H2(O3F)4 sheet, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.02–2.23 Å. In the second Co2+ site, Co2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.49 Å) and one longer (1.55 Å) P–O bond length. Both P–F bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and a cornercorner with one PO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.50–1.72 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH16Se3N7 by Materials Project

SnSe3(NH2)5(NH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten ammonia molecules, four ammonia molecules, and one SnSe3 cluster. In the SnSe3 cluster, Sn3+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.63 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sn3+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Sn3+ atoms. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7N2F by Materials Project

(NH4)2(NH3)2F2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonium molecules, and four hydrofluoric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBH18N6(ClF2)2 by Materials Project

Co(NH3)6BF4Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrochloric acid molecules, and four BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H23RuS2N5ClO12 by Materials Project

Ru(Cl)(NH3)5(H2O)4(SO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten ammonia molecules, two chlororuthenium molecules, four sulfuric acid molecules, and eight water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H17RuN6Cl3O2 by Materials Project

RuN4H7O2Cl(NH3)2H2(HCl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight hydrochloric acid molecules, four hydrogen molecules, and four RuN4H7O2Cl clusters. In each RuN4H7O2Cl cluster, Ru2+ is bonded in a trigonal bipyramidal geometry to two N2-, two O2-, and one Cl1- atom. There is one shorter (1.86 Å) and one longer (1.87 Å) Ru–N bond length. There is one shorter (1.90 Å) and one longer (2.06 Å) Ru–O bond length. The Ru–Cl bond length is 2.38 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one N2- and two H1+ atoms. The N–N bond length is 1.32 Å. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one N2- and one O2- atom. The N–O bond length is 1.26 Å. There are seven 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 N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ru2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru2+ and one N2- atom. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2B10(H5N)5 by Materials Project

Rb2B2NH5(BH)8(NH3)4 is Ammonia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of sixteen ammonia molecules; thirty-two boranediylradical molecules; and four Rb2B2NH5 ribbons oriented in the (1, 0, 0) direction. In each Rb2B2NH5 ribbon, Rb1+ is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of Rb–H bond distances ranging from 2.94–3.13 Å. There are two inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. N3- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B+1.20- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoHgH18Br4N6Cl by Materials Project

(Co(NH3)6)2(HgBr4)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, and four HgBr4 clusters. In each HgBr4 cluster, Hg2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.58–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ge9(H3N)2 by Materials Project

Cs3Ge9(NH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.83–4.22 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to six Ge and one N atom. There are a spread of Cs–Ge bond distances ranging from 3.88–4.34 Å. The Cs–N bond length is 3.39 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to two Ge and one N atom. There are one shorter (3.94 Å) and one longer (4.03 Å) Cs–Ge bond lengths. The Cs–N bond length is 3.21 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.68 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.62–2.81 Å. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.63–2.69 Å. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. The Ge–Ge bond length is 2.59 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.88 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. In the eighth Ge site, Ge is bonded in a distorted pentagonal bipyramidal geometry to three Cs and four Ge atoms. The Ge–Ge bond length is 2.68 Å. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗