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DOE OSTI2020

Materials Data on BiB12H11O3 by Materials Project

(BH)6B6BiH5OO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules, four hydrogen peroxide molecules, and four B6BiH5O clusters. In each B6BiH5O cluster, there are four inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a distorted hexagonal planar geometry to five B+0.50- and one Bi1+ atom. There is three shorter (1.71 Å) and two longer (1.72 Å) B–B bond length. The B–Bi bond length is 2.52 Å. In the second B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.20 Å. In the third B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.19 Å. In the fourth B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.19 Å. Bi1+ is bonded in a distorted single-bond geometry to one B+0.50- and one O2- atom. The Bi–O bond length is 1.91 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. O2- is bonded in a single-bond geometry to one Bi1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuH4(CO2)4 by Materials Project

CuSr(HCOO)4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four hydrogen molecules and two SrCuH2(CO2)4 ribbons oriented in the (1, 0, 0) direction. In each SrCuH2(CO2)4 ribbon, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.51 Å. Cu2+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.94 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.10 Å. The C–O bond length is 1.63 Å. In the second C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two C2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.37 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cu2+, and one O2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBaV5(H2O7)2 by Materials Project

(KBaV5HO14)2(H2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one KBaV5HO14 framework. In the KBaV5HO14 framework, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 3.02 Å. There are a spread of K–O bond distances ranging from 2.56–3.02 Å. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.97 Å. There are five inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.38 Å. In the second V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. In the third V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.26 Å. In the fourth V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.34 Å. In the fifth V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.15 Å. H1+ is bonded in a distorted single-bond geometry to one K1+ atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one V+4.20+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one V+4.20+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, and two V+4.20+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, and two V+4.20+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+4.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one V+4.20+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the thirteenth O2- site, O2- is bonded to six V+4.20+ atoms to form distorted edge-sharing OV6 octahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one V+4.20+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on MnAg4P6(HO3)6 by Materials Project

MnAg4P6(HO9)2(H2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one MnAg4P6(HO9)2 framework. In the MnAg4P6(HO9)2 framework, Mn2+ is bonded in a square co-planar geometry to two equivalent H and two equivalent O2- atoms. Both Mn–H bond lengths are 1.68 Å. Both Mn–O bond lengths are 2.06 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.53 Å. In the second Ag1+ site, Ag1+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one AgO5 trigonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.25–2.52 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three equivalent AgO5 trigonal bipyramids. There is two shorter (1.51 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one AgO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one AgO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H is bonded in a single-bond geometry to one Mn2+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na3Mo9P(H5O17)2 by Materials Project

(Na3Mo9PH3O34)2(H2)7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of six hydrogen molecules, two H2 clusters, and one Na3Mo9PH3O34 framework. In each H2 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 1.07 Å. In the second H1+ site, H1+ is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the Na3Mo9PH3O34 framework, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.32–2.92 Å. There are three inequivalent Mo+5.56+ sites. In the first Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.46 Å. In the second Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.48 Å. In the third Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one Na1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo+5.56+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.56+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.56+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three equivalent Mo+5.56+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Mo+5.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.56+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.56+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.56+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al2Si3(HO5)2 by Materials Project

Na2Al2Si3O10H2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen hydrogen molecules and one Na2Al2Si3O10 framework. In the Na2Al2Si3O10 framework, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.56 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H13Se2N3O8 by Materials Project

H2N3H9Se2O7H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrogen molecules, four water molecules, and four N3H9Se2O7 clusters. In each N3H9Se2O7 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one Se2- and one O2- atom. The N–Se bond length is 2.28 Å. The N–O bond length is 1.19 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted trigonal non-coplanar geometry to one H1+, one Se2-, and one O2- atom. The N–H bond length is 1.03 Å. The N–Se bond length is 1.95 Å. The N–O bond length is 1.40 Å. In the third N+2.33+ site, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.77 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one N+2.33+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 1.80–2.07 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one N+2.33+ and two O2- atoms. Both Se–O bond lengths are 1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one N+2.33+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2N15O11 by Materials Project

(CoN2O3)2(N2)5NO3O2 crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of four ammonia molecules, two hydrogen peroxide molecules, two nitric acid molecules, eight nitrogen molecules, and four CoN2O3 clusters. In each CoN2O3 cluster, Co+2.50+ is bonded in a distorted water-like geometry to one N+1.13+ and one O2- atom. The Co–N bond length is 1.83 Å. The Co–O bond length is 1.92 Å. There are two inequivalent N+1.13+ sites. In the first N+1.13+ site, N+1.13+ is bonded in a linear geometry to one Co+2.50+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.13+ site, N+1.13+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.13+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one N+1.13+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.13+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2 by Materials Project

H2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of two hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3C8N2Cl3O2 by Materials Project

(C)2CNC2NH3O2(CCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six chloromethane molecules, two hydrogen cyanide molecules, four methane molecules, and two nh2cho meoh molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaVSi4H12O11 by Materials Project

CaVSi4O11(H2)6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twenty-eight hydrogen molecules and one CaVSi4O11 framework. In the CaVSi4O11 framework, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Ca–O bond lengths. V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. There are two inequivalent Si2+ sites. In the first Si2+ site, Si2+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si2+ site, Si2+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V2+, and one Si2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V2+, and one Si2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH14C4NOF4 by Materials Project

(C4NH11)2H2(AlH2OF4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, two tetramethylammonium molecules, and one AlH2OF4 cluster. In the AlH2OF4 cluster, Al3+ is bonded to one O2- and four F1- atoms to form edge-sharing AlOF4 trigonal bipyramids. The Al–O bond length is 1.76 Å. There are a spread of Al–F bond distances ranging from 1.74–2.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.56 Å) H–F 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 0.97 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2HI2 by Materials Project

(ISr)4H2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one hydrogen molecule and two ISr clusters. In each ISr cluster, Sr is bonded in a single-bond geometry to one I atom. The Sr–I bond length is 2.93 Å. I is bonded in a single-bond geometry to one Sr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U3P4H4O19 by Materials Project

Rb2U3P4H2O19H2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four hydrogen molecules and one Rb2U3P4H2O19 framework. In the Rb2U3P4H2O19 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.39 Å. There are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with six PHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. In the second U4+ site, U4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.56 Å. In the third U4+ site, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three PHO3 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one U4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one U4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two U4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two U4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2(HO3)2 by Materials Project

Ba(PO3)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one Ba(PO3)2 framework. In the Ba(PO3)2 framework, there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.20 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are eighteen 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 single-bond geometry to two Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C4NCl2 by Materials Project

CCN(CCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen chloromethane molecules, eight hydrogen cyanide molecules, and eight methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2SeNClO2 by Materials Project

CNCOSeOCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four hydrogen cyanide molecules, and four SeOCl clusters. In each SeOCl cluster, Se2- is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.65 Å. The Se–Cl bond length is 2.24 Å. O2- is bonded in a single-bond geometry to one Se2- atom. Cl1- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaU2Si2(HO3)4 by Materials Project

(CaU2Si2(HO4)3)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one CaU2Si2(HO4)3 framework. In the CaU2Si2(HO4)3 framework, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.33 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.60 Å. In the second U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.86–2.54 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.58–1.73 Å. There are three 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one U5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U5+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two U5+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two U5+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two U5+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two U5+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one U5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one U5+ atom.

36 MATERIALS SCIENCE↗