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DOE OSTI2020

Materials Data on Nd2TeMo6H38O43 by Materials Project

Nd2Mo6Te(H10O13)3(H2O)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four water molecules and one Nd2Mo6Te(H10O13)3 sheet oriented in the (0, 0, 1) direction. In the Nd2Mo6Te(H10O13)3 sheet, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.58 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.28 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.32 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.29 Å. There are twenty-nine 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the sixth 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 seventh 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 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 single-bond geometry to one O atom. The H–O bond length is 0.99 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 single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth 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 fourteenth 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 fifteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the seventeenth 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 eighteenth 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 nineteenth 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 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 0.98 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 0.99 Å. In the twenty-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 twenty-fourth 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-fifth 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-sixth 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-seventh 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-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 twenty-ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.96 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Nd and two equivalent H atoms. In the second O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the third O site, O is bonded in a water-like geometry to two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the sixth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the eighteenth O site, O is bonded to two Mo, one H, and one Te atom to form distorted corner-sharing OTeMo2H trigonal pyramids. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Mo atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Mo atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded to two Mo, one H, and one Te atom to form distorted corner-sharing OTeMo2H trigonal pyramids. In the twenty-fourth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Mo and one H atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-third O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the thirty-fourth O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the thirty-fifth O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the thirty-seventh O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the thirty-eighth O site, O is bonded in a water-like geometry to one Nd and two H atoms. In the thirty-ninth O site, O is bonded in a water-like geometry to one Nd and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgB6(H3O4)4 by Materials Project

Mg(H2O)6MgB12(H6O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two magnesium;hexahydrate molecules and one MgB12(H6O13)2 sheet oriented in the (1, 0, 0) direction. In the MgB12(H6O13)2 sheet, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.65 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. 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 thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2As2(HO)18 by Materials Project

MgAl2As2(H7O8)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one MgAl2As2(H7O8)2 framework. In the MgAl2As2(H7O8)2 framework, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 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 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Al3+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Si(H2O3)3 by Materials Project

Ti2SiH2O7(H2O)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of sixteen water molecules and one Ti2SiH2O7 framework. In the Ti2SiH2O7 framework, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ti4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6H17S6(NO)7 by Materials Project

P6N7H9S6O3(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight water molecules and one P6N7H9S6O3 cluster. In the P6N7H9S6O3 cluster, there are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There is one shorter (1.66 Å) and two longer (1.71 Å) P–N bond length. The P–S bond length is 1.92 Å. In the second P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.66–1.73 Å. The P–S bond length is 1.91 Å. In the third P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There is one shorter (1.67 Å) and two longer (1.72 Å) P–N bond length. The P–S bond length is 1.92 Å. In the fourth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.66–1.73 Å. The P–S bond length is 1.92 Å. In the fifth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.67–1.73 Å. The P–S bond length is 1.91 Å. In the sixth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.67–1.74 Å. The P–S bond length is 1.91 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.11 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.08 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.13 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.49 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.58 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.43 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH4(NO5)2 by Materials Project

UO2UO2(NO3)2(NO3)2(H2O)4 is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules; two pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules; eight water molecules; and two UO2(NO3)2 clusters. In each UO2(NO3)2 cluster, U6+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one U6+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH10S8N8ClO6 by Materials Project

(AgH8(NS)8)2(H2O)2O2(ClO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules, four water molecules, four AgH8(NS)8 clusters, and four ClO4 clusters. In each AgH8(NS)8 cluster, Ag3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ag–S bond distances ranging from 2.76–3.28 Å. There are eight inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the second N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the third N2+ site, N2+ is bonded in a trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.03 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the fourth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.67 Å) and one longer (1.68 Å) N–S bond length. In the fifth N2+ site, N2+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.69 Å) N–S bond length. In the sixth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.67 Å) and one longer (1.70 Å) N–S bond length. In the seventh N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.04 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the eighth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.03 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) N–S bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. 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 S2- atom. The H–S bond length is 1.37 Å. 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. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ag3+ and two N2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to one Ag3+ and two N2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag3+, two N2+, and one H1+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In each ClO4 cluster, there are four 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 1.45 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge7H18O23 by Materials Project

Ge7H7O18H5O2(H2O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one molecular hydrogen;dihydrate molecule, three water molecules, and one Ge7H7O18 framework. In the Ge7H7O18 framework, there are seven inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.07 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.84–2.00 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.84–2.02 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three GeO4 tetrahedra and edges with three GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.82–2.15 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ge–O bond distances ranging from 1.74–1.86 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.58 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. 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ge4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ge4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ge4+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaAl8H24(C2O11)4 by Materials Project

Sr3CaAl8H16(CO5)8(H2O)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four water molecules and one Sr3CaAl8H16(CO5)8 framework. In the Sr3CaAl8H16(CO5)8 framework, there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.92 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.92 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.92 Å. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.91 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the third Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. 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 single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth 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 ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the thirteenth 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 fourteenth 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 fifteenth 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 sixteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca, two equivalent Al, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one C atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Sr, two equivalent Ca, and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three Sr and one C atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, one Ca, and one C atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one C atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one C atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5H8(ClO5)2 by Materials Project

Cu5H4(O4Cl)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Cu5H4(O4Cl)2 framework. In the Cu5H4(O4Cl)2 framework, there are four inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and one Cl1- atom. There is two shorter (1.82 Å) and two longer (1.93 Å) Cu–O bond length. The Cu–Cl bond length is 2.71 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.22 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.80 Å. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.95 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.80+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.80+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu+2.80+ atoms. Cl1- is bonded in a 2-coordinate geometry to three Cu+2.80+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3H28(S2O15)2 by Materials Project

Fe(H2O)6(FeH8(SO6)2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one iron hexahydrate molecule and one FeH8(SO6)2 sheet oriented in the (0, 0, 1) direction. In the FeH8(SO6)2 sheet, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 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 1.00 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Fe+2.67+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe+2.67+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe+2.67+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.67+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6C2SN3O2 by Materials Project

C2N3H2S(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 2-amino-1,3,4-thiadiazole molecules and sixteen water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5NiH20NO22 by Materials Project

V5Ni(H3O5)4NH4(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonium molecules, four water molecules, and one V5Ni(H3O5)4 cluster. In the V5Ni(H3O5)4 cluster, there are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.37 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.28 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.42 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.11 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.28 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.13 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrFeH8C6(N3O2)2 by Materials Project

FePrC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four iron molecules, eight water molecules, and four PrC6H4(N3O)2 clusters. In each PrC6H4(N3O)2 cluster, Pr3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.57 Å) and two longer (2.61 Å) Pr–N bond lengths. Both Pr–O bond lengths are 2.49 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Pr3+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Pr3+ and one C2+ atom. 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 water-like geometry to one Pr3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCuH28CS6(N2O7)2 by Materials Project

NaCuCH8(SO2)6(NH4)4(H2O)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of eight ammonium molecules; four water molecules; and two NaCuCH8(SO2)6 ribbons oriented in the (1, 0, 1) direction. In each NaCuCH8(SO2)6 ribbon, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CH3O tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. Cu3+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) Cu–S bond lengths. C4+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.43 Å. There are eight 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 C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.05 Å. In the fourth 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 1.48–1.50 Å. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There is one shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are twelve 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 single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to 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 distorted bent 150 degrees geometry to one Na1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S2- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2H22S6N4O3 by Materials Project

(SnS3)2(NH4)4(H2O)3 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of sixteen ammonium molecules, twelve water molecules, and four SnS3 clusters. In each SnS3 cluster, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH12(ClO6)2 by Materials Project

Mg(H2O)6(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5P6(H3O5)6 by Materials Project

Zn5P6(HO2)14(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Zn5P6(HO2)14 framework. In the Zn5P6(HO2)14 framework, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.13 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fourth 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 fifth 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 sixth 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 seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Zn, one P, and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one P, and one H atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Zn, one P, and one H atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zn and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.

36 MATERIALS SCIENCE↗