cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285580
title: Materials Data on Ho2Be2SiO7 by Materials Project

description: Be2Ho2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.70 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.64 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Be2+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing OHo3Be tetrahedra. In the second O2- site, O2- is bonded to two equivalent Be2+ and two equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing OHo2Be2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Ho3+, and one Si4+ atom.
DOI: 10.17188/1285581
title: Materials Data on CsCeS2 by Materials Project

description: CsCeS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.54 Å. Ce3+ is bonded to six equivalent S2- atoms to form edge-sharing CeS6 octahedra. All Ce–S bond lengths are 2.89 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Ce3+ atoms to form a mixture of distorted edge and corner-sharing SCs3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1285582
title: Materials Data on NaNbN2 by Materials Project

description: NaNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N3- atoms to form distorted NaN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent NaN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Na–N bond lengths are 2.52 Å. Nb5+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent NaN6 octahedra, edges with six equivalent NaN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Nb–N bond lengths are 2.13 Å. N3- is bonded to three equivalent Na1+ and three equivalent Nb5+ atoms to form a mixture of corner and edge-sharing NNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1285583
title: Materials Data on LaGaS2O by Materials Project

description: LaGaS2O crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to eight S2- and two equivalent O2- atoms. There are a spread of La–S bond distances ranging from 3.03–3.31 Å. Both La–O bond lengths are 2.51 Å. Ga3+ is bonded to two S2- and two equivalent O2- atoms to form corner-sharing GaS2O2 tetrahedra. There are one shorter (2.23 Å) and one longer (2.27 Å) Ga–S bond lengths. Both Ga–O bond lengths are 1.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Ga3+ atom. O2- is bonded to two equivalent La3+ and two equivalent Ga3+ atoms to form distorted edge-sharing OLa2Ga2 tetrahedra.
DOI: 10.17188/1285584
title: Materials Data on CeHg by Materials Project

description: HgCe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ce–Hg bond lengths are 3.32 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1285585
title: Materials Data on LiYO2 by Materials Project

description: LiYO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of Y–O bond distances ranging from 2.22–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Y3+ atoms to form distorted OLi2Y3 square pyramids that share corners with two equivalent OLi2Y3 square pyramids, corners with seven equivalent OLiY3 tetrahedra, edges with three equivalent OLi2Y3 square pyramids, and edges with two equivalent OLiY3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Y3+ atoms to form distorted OLiY3 tetrahedra that share corners with seven equivalent OLi2Y3 square pyramids, corners with four equivalent OLiY3 tetrahedra, edges with two equivalent OLi2Y3 square pyramids, and an edgeedge with one OLiY3 tetrahedra.
DOI: 10.17188/1285586
title: Materials Data on V5As3 by Materials Project

description: V5As3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six As atoms. There are a spread of V–As bond distances ranging from 2.51–2.80 Å. In the second V site, V is bonded in a 4-coordinate geometry to four equivalent As atoms. All V–As bond lengths are 2.52 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 10-coordinate geometry to ten V atoms. In the second As site, As is bonded in a 10-coordinate geometry to eight equivalent V and two equivalent As atoms. Both As–As bond lengths are 2.47 Å.
DOI: 10.17188/1285587
title: Materials Data on Tb2C3 by Materials Project

description: Tb2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine equivalent C2- atoms. There are a spread of Tb–C bond distances ranging from 2.53–2.84 Å. C2- is bonded to six equivalent Tb3+ and one C2- atom to form a mixture of distorted corner, edge, and face-sharing CTb6C trigonal bipyramids. The C–C bond length is 1.34 Å.
DOI: 10.17188/1285588
title: Materials Data on RbTeAu by Materials Project

description: RbAuTe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Au1+ and six equivalent Te2- atoms to form a mixture of face and edge-sharing RbTe6Au6 cuboctahedra. All Rb–Au bond lengths are 3.84 Å. All Rb–Te bond lengths are 3.84 Å. Au1+ is bonded in a distorted trigonal planar geometry to six equivalent Rb1+ and three equivalent Te2- atoms. All Au–Te bond lengths are 2.76 Å. Te2- is bonded in a distorted trigonal planar geometry to six equivalent Rb1+ and three equivalent Au1+ atoms.
DOI: 10.17188/1285589
title: Materials Data on InBO3 by Materials Project

description: InBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. In3+ is bonded to six equivalent O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All In–O bond lengths are 2.20 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one B3+ atom.
DOI: 10.17188/1285590
title: Materials Data on YbOF by Materials Project

description: YbOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.49 Å. There are two shorter (2.26 Å) and two longer (2.33 Å) Yb–F bond lengths. O2- is bonded in a 5-coordinate geometry to four equivalent Yb3+ and one O2- atom. The O–O bond length is 1.52 Å. F1- is bonded to four equivalent Yb3+ atoms to form a mixture of corner and edge-sharing FYb4 tetrahedra.
DOI: 10.17188/1285591
title: Materials Data on SiO2 by Materials Project

description: SiO2 is low (alpha) Cristobalite structured and crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1285592
title: Materials Data on Pu5Rh4 by Materials Project

description: Pu5Rh4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded in a 7-coordinate geometry to seven Rh atoms. There are a spread of Pu–Rh bond distances ranging from 2.79–3.12 Å. In the second Pu site, Pu is bonded in a 7-coordinate geometry to one Pu and six Rh atoms. The Pu–Pu bond length is 2.57 Å. There are a spread of Pu–Rh bond distances ranging from 2.82–3.21 Å. In the third Pu site, Pu is bonded in a 8-coordinate geometry to two equivalent Pu and six Rh atoms. There are a spread of Pu–Rh bond distances ranging from 2.66–3.21 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to eight Pu and two equivalent Rh atoms. There are one shorter (2.74 Å) and one longer (2.92 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Pu atoms. In the third Rh site, Rh is bonded in a 4-coordinate geometry to eight Pu and two equivalent Rh atoms.
DOI: 10.17188/1285593
title: Materials Data on LaSiNi by Materials Project

description: LaNiSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing LaSi6 pentagonal pyramids. There are four shorter (3.16 Å) and two longer (3.17 Å) La–Si bond lengths. Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Ni–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to six equivalent La3+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1285594
title: Materials Data on HfMoP by Materials Project

description: HfMoP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Mo and five P atoms. There are two shorter (2.93 Å) and four longer (2.98 Å) Hf–Mo bond lengths. There are four shorter (2.71 Å) and one longer (2.80 Å) Hf–P bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Hf and four P atoms. There are two shorter (2.45 Å) and two longer (2.63 Å) Mo–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Mo atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Mo atoms.
DOI: 10.17188/1285595
title: Materials Data on CdFe2Sb2(PO4)6 by Materials Project

description: Fe2CdSb2(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) Fe–O bond lengths. Cd2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Cd–O bond lengths are 2.40 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sb–O bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1285596
title: Materials Data on RbFeSe2O7 by Materials Project

description: RbFe(SeO4)(SeO3) crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SeO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.21 Å) and six longer (3.24 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra and edges with six equivalent FeO6 octahedra. All Rb–O bond lengths are 3.27 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent SeO4 tetrahedra, edges with three equivalent RbO12 cuboctahedra, and a faceface with one RbO12 cuboctahedra. There are three shorter (1.98 Å) and three longer (2.10 Å) Fe–O bond lengths. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. There is one shorter (1.64 Å) and three longer (1.68 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one Fe3+, and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Se5+ atom.
DOI: 10.17188/1285597
title: Materials Data on PbWO4 by Materials Project

description: PbWO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.75 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms.
DOI: 10.17188/1285598
title: Materials Data on K5NO4 by Materials Project

description: K5NO4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one K5NO4 sheet oriented in the (0, 0, 1) direction. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a single-bond geometry to one O2- atom. The K–O bond length is 2.50 Å. In the second K1+ site, K1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.65 Å) and one longer (2.66 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted corner-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.59–2.85 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.96 Å. N3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.34–1.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded to three K1+ and one N3+ atom to form distorted OK3N trigonal pyramids that share a cornercorner with one OK5 trigonal bipyramid and corners with two equivalent OK3N trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded to five K1+ atoms to form distorted OK5 trigonal bipyramids that share corners with two equivalent OK5 trigonal bipyramids and a cornercorner with one OK3N trigonal pyramid.
DOI: 10.17188/1285602
title: Materials Data on Sr2La2Mg(RuO4)3 by Materials Project

description: Sr2MgLa2(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.06 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are four shorter (2.04 Å) and two longer (2.14 Å) Mg–O bond lengths. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ru–O bond distances ranging from 1.98–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Ru4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, and two equivalent Ru4+ atoms.
DOI: 10.17188/1285604
title: Materials Data on P5HC(NCl6)3 by Materials Project

description: CHCl2P4N3Cl10PCl6 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight dichloromethane molecules, eight P4N3Cl10 clusters, and eight PCl6 clusters. In each P4N3Cl10 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is one shorter (1.59 Å) and two longer (1.60 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.54 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.17 Å) and two longer (2.18 Å) P–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1285605
title: Materials Data on SrH2I2O by Materials Project

description: SrH2OI2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven I1- atoms. Both Sr–O bond lengths are 2.72 Å. There are a spread of Sr–I bond distances ranging from 3.43–3.82 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Sr2+, two H1+, and one I1- atom. The O–I bond length is 3.51 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and one O2- atom.
DOI: 10.17188/1285606
title: Materials Data on H7S(NO2)2 by Materials Project

description: NH4NH3SO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonium molecules and two schwefelsaurem ammoniak molecules.