cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1200097
title: Materials Data on K2MgH12(SO7)2 by Materials Project

description: K2MgH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.99 Å. There are a spread of K–O bond distances ranging from 2.78–3.34 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom.
DOI: 10.17188/1200098
title: Materials Data on GaRh by Materials Project

description: RhGa is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.64 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1200099
title: Materials Data on Na3SbH18S4O9 by Materials Project

description: Na3SbH18S4O9 crystallizes in the cubic P2_13 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 face-sharing NaO6 octahedra. There are three shorter (2.41 Å) and three longer (2.44 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are three shorter (2.42 Å) and three longer (2.45 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent O2- atoms. All Na–S bond lengths are 3.06 Å. All Na–O bond lengths are 2.37 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. All Sb–S bond lengths are 2.37 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.
DOI: 10.17188/1200101
title: Materials Data on LiH2SO4 by Materials Project

description: LiH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiH2SO4 ribbons oriented in the (1, 0, 0) direction. Li is bonded to five O atoms to form corner-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. There are two 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 0.98 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Li and two H atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one S atom.
DOI: 10.17188/1200102
title: Materials Data on FeCoH18(NCl)6 by Materials Project

description: FeCl6Co(NH3)6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four azane;cobalt molecules and four hexachloro iron molecules.
DOI: 10.17188/1200103
title: Materials Data on CaP2H6O7 by Materials Project

description: CaP2H6O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share corners with four PHO3 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and an edgeedge with one PHO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are six inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the sixth H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one P5+, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one P5+, and one H+0.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H+0.33+ atom.
DOI: 10.17188/1200104
title: Materials Data on SrH2N2O5 by Materials Project

description: SrN2H2O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.82 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. 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 one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one N3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one N3+ atom.
DOI: 10.17188/1200105
title: Materials Data on MgH6(SO4)4 by Materials Project

description: MgH6(SO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 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 (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. 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 bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.
DOI: 10.17188/1200106
title: Materials Data on H12OsN5Cl3O by Materials Project

description: OsN5H12OClCl2 crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two OsN5H12OCl clusters. In each OsN5H12OCl cluster, Os8+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There is one shorter (1.75 Å) and four longer (2.14 Å) Os–N bond length. The Os–Cl bond length is 2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Os8+ and one O2- atom. The N–O bond length is 1.18 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. There are two 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. O2- is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Os8+ atom.
DOI: 10.17188/1200107
title: Materials Data on H3SO4F by Materials Project

description: HFH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two HFH2SO4 sheets oriented in the (0, 0, 1) direction. 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 (1.00 Å) and one longer (1.68 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 (1.03 Å) and one longer (1.53 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1200108
title: Materials Data on MgH4S2O9 by Materials Project

description: MgH4S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MgH4S2O9 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.45 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 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 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.46 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one S6+, and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1200109
title: Materials Data on GaP3(HO5)2 by Materials Project

description: GaH2P3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.08 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.51–1.63 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 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 (1.71 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom.
DOI: 10.17188/1200110
title: Materials Data on H8S(NO2)2 by Materials Project

description: (NH4)2SO4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four sulfuric acid molecules.
DOI: 10.17188/1200112
title: Materials Data on P4Se5 by Materials Project

description: P4Se5 is beta-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four P4Se5 clusters. there are four inequivalent P+2.50+ sites. In the first P+2.50+ site, P+2.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.23 Å. In the second P+2.50+ site, P+2.50+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) P–Se bond lengths. In the third P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.14 Å) and two longer (2.30 Å) P–Se bond lengths. In the fourth P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.28–2.32 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one P+2.50+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to two P+2.50+ atoms.
DOI: 10.17188/1200113
title: Materials Data on BePH4NO4 by Materials Project

description: BePO4NH4 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one BePO4 framework. In the BePO4 framework, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom.