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DOE OSTI2020

Materials Data on Na6CuP4(H13O15)2 by Materials Project

Na6CuP4(HO2)14(H2)5H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of six hydrogen molecules, two water molecules, and one Na6CuP4(HO2)14 framework. In the Na6CuP4(HO2)14 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.77 Å. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.45 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.92 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.90 Å) and two longer (2.05 Å) Cu–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.71 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are seven 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 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 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 0.97 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one P, and one O atom. The O–O bond length is 1.39 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cu, one P, and one H atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one H atom. In the eleventh O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10SO9 by Materials Project

CuH8SO9H2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen molecules and one CuH8SO9 ribbon oriented in the (0, 1, 1) direction. In the CuH8SO9 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.67 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Cu–O bond length. 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 0.99 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd2H8C10N15O4 by Materials Project

(K2Cd4C20H10(N6O)5)2H2H2O2(H2O)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule, two water molecules, one water molecule, and one K2Cd4C20H10(N6O)5 framework. In the K2Cd4C20H10(N6O)5 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.03–3.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.00–3.17 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.25–2.43 Å. The Cd–O bond length is 2.47 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.22–2.50 Å. The Cd–O bond length is 2.30 Å. In the third Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.30–2.43 Å. The Cd–O bond length is 2.31 Å. In the fourth Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.23–2.48 Å. The Cd–O bond length is 2.39 Å. There are twenty inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the seventh C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the eighth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the ninth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the tenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the eleventh C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the twelfth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the thirteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the fourteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fifteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the sixteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the seventeenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the eighteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the nineteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the twentieth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are thirty inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the tenth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twelfth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fifteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the eighteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the nineteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twentieth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twenty-first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twenty-second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-third N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-fourth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-fifth N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-sixth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-seventh N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-eighth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-ninth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the thirtieth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.53 Å) H–O bond length. 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 one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaH15N4(OF3)2 by Materials Project

GaH7(N2F3)2(H2)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules; eight water molecules; and two GaH7(N2F3)2 ribbons oriented in the (1, 1, 0) direction. In each GaH7(N2F3)2 ribbon, Ga3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.47 Å) and two longer (2.70 Å) Ga–F bond lengths. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one N2- atom. The N–N bond length is 1.17 Å. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to one N2- and two H1+ atoms. There is one shorter (1.34 Å) and one longer (1.41 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.96 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one N2- and one F1- atom. The H–F bond length is 1.08 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.43 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent N2- atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ga3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in an L-shaped geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH14(OF)6 by Materials Project

TiH6(OF)6(H2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two TiH6(OF)6 ribbons oriented in the (1, 0, 0) direction. In each TiH6(OF)6 ribbon, Ti4+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Ti–O bond length. Both Ti–F bond lengths are 1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.73 Å. The H–F bond length is 0.96 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one F1- atom. The O–F bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one H1+, and one O2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one H1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9CSO7F3 by Materials Project

CF3H9O4SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules, four hydrogen tetrahydrate molecules, and four sulfur trioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H13ClO6 by Materials Project

(H9O4)2(H2O)4Cl2 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen tetrahydrate molecules, and eight water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2H18SO15 by Materials Project

Al2H8SO12(H2)2(H2O)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules, four water molecules, four water water molecules, and one Al2H8SO12 framework. In the Al2H8SO12 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted corner-sharing AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.70–2.15 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 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 linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 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 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. There are twelve 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 bent 120 degrees geometry to one Al3+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Al3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4P2H20O17 by Materials Project

(Na2PH7O8)2(H2)2H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules; four water molecules; and eight Na2PH7O8 ribbons oriented in the (0, 1, 0) direction. In each Na2PH7O8 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.27 Å. There are a spread of Na–O bond distances ranging from 2.23–2.39 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.26 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and 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 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two H1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbB5(H2O3)4 by Materials Project

RbB5(HO3)4(H2)2 crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four RbB5(HO3)4 clusters. In each RbB5(HO3)4 cluster, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.17 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The B–H bond length is 1.19 Å. There is one shorter (1.34 Å) and one longer (1.46 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.32 Å) B–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(B3H8)2 by Materials Project

Be(B3H7)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen molecules and four Be(B3H7)2 clusters. In each Be(B3H7)2 cluster, Be2+ is bonded in a 3-coordinate geometry to one B3- and three H1+ atoms. The Be–B bond length is 1.99 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) Be–H bond length. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.43 Å. In the third B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.27 Å. In the fourth B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to one B3- and three H1+ atoms. The B–B bond length is 1.79 Å. There are a spread of B–H bond distances ranging from 1.20–1.33 Å. In the fifth B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to one B3- and three H1+ atoms. The B–B bond length is 1.54 Å. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the sixth B3- site, B3- is bonded in a 2-coordinate geometry to one Be2+, two B3-, and two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the twelfth H1+ site, H1+ is bonded in a 2-coordinate geometry to two B3- atoms. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourteenth H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH11C(NO2)2 by Materials Project

CPH9(NO2)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules and two CPH9(NO2)2 ribbons oriented in the (1, 0, 0) direction. In each CPH9(NO2)2 ribbon, C2- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.09 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to one C2- and three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are nine 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 (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.63 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgP2H12O11 by Materials Project

MgP2(H4O5)2H2H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen molecules; two water molecules; and one MgP2(H4O5)2 sheet oriented in the (1, 0, 0) direction. In the MgP2(H4O5)2 sheet, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are eight inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.83+ site, H+0.83+ 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 third H+0.83+ site, H+0.83+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H+0.83+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H+0.83+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.83+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one P5+, and one H+0.83+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one P5+ and one H+0.83+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.83+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C6S3(N3Cl)2 by Materials Project

CNS(CN)2CNSNCC(Cl2)NS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,2,4-thiadiazole molecules; four hydrogen cyanide molecules; four CNS clusters; and four NCC(Cl2)NS clusters. In each CNS cluster, C4+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.63 Å. N+2.67- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.53 Å. S2- is bonded in a 2-coordinate geometry to one C4+ and one N+2.67- atom. In each NCC(Cl2)NS cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.30 Å. The C–Cl bond length is 1.78 Å. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the second N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. S2- is bonded in a distorted water-like geometry to two N+2.67- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Tc2H6C8O21 by Materials Project

(K4Tc2C8H5O21)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one K4Tc2C8H5O21 framework. In the K4Tc2C8H5O21 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.98 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.86 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.07 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.82 Å. There are a spread of K–O bond distances ranging from 2.78–3.16 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six O2- atoms to form distorted edge-sharing TcO6 octahedra. There are a spread of Tc–O bond distances ranging from 1.90–2.10 Å. In the second Tc site, Tc is bonded to six O2- atoms to form distorted edge-sharing TcO6 octahedra. There are a spread of Tc–O bond distances ranging from 1.74–2.14 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. In the fourth C4+ site, C4+ 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) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are five 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tc, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Tc, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tc, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tc, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tc, and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tc and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tc and one C4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Tc atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tc and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Zn(HO)6 by Materials Project

Sr2Zn(HO3)2(H2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen molecules and one Sr2Zn(HO3)2 sheet oriented in the (-1, 0, 2) direction. In the Sr2Zn(HO3)2 sheet, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.60 Å. Zn2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Zn2+, and one O2- atom. The O–O bond length is 1.54 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Zn2+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnP(HO)7 by Materials Project

MnPH5O7H2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four MnPH5O7 clusters. In each MnPH5O7 cluster, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.65–2.08 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are five 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 (1.00 Å) and one longer (1.68 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 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 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. 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 single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Mn2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH16C4N8(ClO2)2 by Materials Project

CaC2N4H10(O2Cl)2(CN2H2)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrogen molecules, four methanediamine molecules, and two CaC2N4H10(O2Cl)2 clusters. In each CaC2N4H10(O2Cl)2 cluster, Ca2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.35 Å) and two longer (2.38 Å) Ca–O bond lengths. Both Ca–Cl bond lengths are 2.76 Å. C4+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.36 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one N3- and two H1+ atoms. The N–N bond length is 1.32 Å. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N3- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one 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 N3- 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Ca2+ atom.

36 MATERIALS SCIENCE↗