cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286428
title: Materials Data on K4Cu3As4(HO8)2 by Materials Project

description: K4Cu3As4(HO8)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 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.12 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.75 Å. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (2.09 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.42 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO5 square pyramids. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO5 square pyramids. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one As5+ atom.
DOI: 10.17188/1286430
title: Materials Data on Re6H12Pb3C2S2(N2O13)2 by Materials Project

description: Re6Pb3C2H12S2(N2O13)2 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.65 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to two equivalent S2- and seven O2- atoms. There are one shorter (3.03 Å) and one longer (3.05 Å) Pb–S bond lengths. There are a spread of Pb–O bond distances ranging from 2.51–2.94 Å. C4+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.73 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Pb2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1286431
title: Materials Data on B11H9C(Br3O2)2 by Materials Project

description: B5C(BBr)6H9O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four bromoborane molecules, four hydrogen tetrahydrate molecules, and four B5C clusters. In each B5C cluster, there are five inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.63 Å. In the second B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.57 Å. In the third B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.62 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.63 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.59 Å. C4- is bonded in a 5-coordinate geometry to five B+0.82+ atoms.
DOI: 10.17188/1286432
title: Materials Data on CdH24C4(BrN2)6 by Materials Project

description: CdBr6(CN3H6)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen guanidinium molecules and four CdBr6 clusters. In each CdBr6 cluster, Cd2+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Cd–Br bond distances ranging from 2.74–2.92 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1286433
title: Materials Data on Na2H5RuN5O12 by Materials Project

description: Na2RuN5H5O12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Na2RuN5H5O12 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.62 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. Ru4+ is bonded in a linear geometry to one N+2.60+ and one O2- atom. The Ru–N bond length is 1.77 Å. The Ru–O bond length is 1.99 Å. There are three inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ is bonded in a linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one N+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one N+2.60+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Ru4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom.
DOI: 10.17188/1286434
title: Materials Data on CuH6Se2NClO6 by Materials Project

description: NH4CuH2Se2O6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one CuH2Se2O6Cl framework. In the CuH2Se2O6Cl framework, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.10 Å. 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. Se1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1286435
title: Materials Data on KErP4(H2O9)2 by Materials Project

description: KErP4(H2O9)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.65 Å) and two longer (2.98 Å) K–O bond lengths. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.29–2.49 Å. 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 1.49–1.64 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 1.50–1.58 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. 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. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one H atom. In the third O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Er, one H, and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the seventh O site, O is bonded in an L-shaped geometry to one Er and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one P atom.
DOI: 10.17188/1286438
title: Materials Data on RbUP2H8O11 by Materials Project

description: RbUP2(H3O5)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one RbUP2(H3O5)2 sheet oriented in the (1, 0, 0) direction. In the RbUP2(H3O5)2 sheet, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.41 Å. U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.54 Å) P–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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U3+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms.
DOI: 10.17188/1286441
title: Materials Data on Na3AlP2H2O9 by Materials Project

description: Na3Al(OH)(HPO4)(PO4) crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.48 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.66 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Al–O bond distances ranging from 1.89–1.96 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 AlO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are two 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 single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Al3+, and one H1+ atom.
DOI: 10.17188/1286442
title: Materials Data on NaH8SeNO6 by Materials Project

description: NaH4SeO6NH4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four ammonium molecules and two NaH4SeO6 sheets oriented in the (0, 0, 1) direction. In each NaH4SeO6 sheet, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SeO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. There are four 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 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 0.99 Å. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1286444
title: Materials Data on H4C(N2O)2 by Materials Project

description: C2N5H8N3O4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two biguanide-3-ium molecules and two dinitramide molecules.
DOI: 10.17188/1286445
title: Materials Data on KHSeO4 by Materials Project

description: KHSeO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.25 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1286446
title: Materials Data on ZrP2(HO4)2 by Materials Project

description: Zr(HPO4)2 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1286447
title: Materials Data on H6C(N3O2)2 by Materials Project

description: CN3H6N3O4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four dinitramide molecules and four guanidinium molecules.