cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287158
title: Materials Data on CaH6C2(NO)4 by Materials Project

description: CaC2H6(NO)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to two N2- and five O2- atoms to form edge-sharing CaN2O5 pentagonal bipyramids. There are one shorter (2.54 Å) and one longer (2.61 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.51 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.39 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N2- site, N2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six 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 N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom.
DOI: 10.17188/1287159
title: Materials Data on NaH5SO4 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1287160
title: Materials Data on BH4NF4 by Materials Project

description: NH4BF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1287162
title: Materials Data on H18RuN5(ClO)2 by Materials Project

description: (RuN5H15O)2(H2O)2(HCl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrochloric acid molecules, four water molecules, and two RuN5H15O clusters. In each RuN5H15O cluster, Ru3+ is bonded to six N3- atoms to form edge-sharing RuN6 octahedra. There are a spread of Ru–N bond distances ranging from 2.03–2.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Ru3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.09 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.65 Å. 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- atom. 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. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two H1+ atoms.
DOI: 10.17188/1287163
title: Materials Data on B10H13CSN by Materials Project

description: (BH)4B3H5B3CNH4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3CNH4S clusters, and four B3H5 clusters. In each B3CNH4S cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H+0.69+ atoms. The B–N bond length is 1.42 Å. Both B–H bond lengths are 1.39 Å. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. C4- is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.57 Å. N3- is bonded in a linear geometry to one B and one C4- atom. There are four inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fourth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. S2- is bonded in a single-bond geometry to one C4- atom. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H+0.69+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the second B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fifth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms.
DOI: 10.17188/1287164
title: Materials Data on B10H13CSN by Materials Project

description: (BH)4B3H5B3CNH4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3CNH4S clusters, and four B3H5 clusters. In each B3CNH4S cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H+0.69+ atoms. The B–N bond length is 1.42 Å. There is one shorter (1.38 Å) and one longer (1.40 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. C4- is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.57 Å. N3- is bonded in a linear geometry to one B and one C4- atom. There are four inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fourth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. S2- is bonded in a single-bond geometry to one C4- atom. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H+0.69+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H+0.69+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the third H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms. In the fifth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B atoms.
DOI: 10.17188/1287166
title: Materials Data on KH(IO3)2 by Materials Project

description: KH(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.03 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.87 Å. There are a spread of K–O bond distances ranging from 2.73–3.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.72 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.66 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.99 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.94 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.70 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.55 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.49 Å) O–I bond lengths. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.81 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to five O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1287168
title: Materials Data on CuH10SO9 by Materials Project

description: 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.
DOI: 10.17188/1287169
title: Materials Data on CaB3H7O9 by Materials Project

description: CaB3H7O9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaB3H7O9 ribbon oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.57 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 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 0.99 Å. In the seventh 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ 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 distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms.
DOI: 10.17188/1287171
title: Materials Data on Be2As(HO)9 by Materials Project

description: Be2AsH5O7(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight water molecules and one Be2AsH5O7 framework. In the Be2AsH5O7 framework, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.64 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one As5+ atom.
DOI: 10.17188/1287183
title: Materials Data on H4Ru3C9N2O9 by Materials Project

description: Ru2NH2RuNH2(CO)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four azanide;ruthenium(1+) molecules, thirty-six formaldehyde molecules, and four Ru2NH2 clusters. In each Ru2NH2 cluster, there are two inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one N3- and one H1+ atom. The Ru–N bond length is 2.13 Å. The Ru–H bond length is 1.82 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one N3- and one H1+ atom. The Ru–N bond length is 2.13 Å. The Ru–H bond length is 1.84 Å. N3- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1287185
title: Materials Data on P3H22C3N9O11 by Materials Project

description: (CN3H6)3(PO3)3(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve guanidinium molecules, four trimetaphosphoric acid molecules, and eight water molecules.