cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285641
title: Materials Data on RbP(HO2)2 by Materials Project

description: RbH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.13 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom.
DOI: 10.17188/1285642
title: Materials Data on CuSiH8(O2F3)2 by Materials Project

description: CuSiH8(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuSiH8(O2F3)2 sheets oriented in the (0, 1, 0) direction. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.44 Å. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–F bond distances ranging from 1.71–1.73 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 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.58 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.55 Å. There are two 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. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and one Si4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Si4+ and one H1+ atom.
DOI: 10.17188/1285643
title: Materials Data on AgB11H6CBr6 by Materials Project

description: Ag(BBr)5B5CH6BBr crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four bromoborane molecules; four B5CH6 clusters; and two Ag(BBr)5 ribbons oriented in the (1, 0, 0) direction. In each B5CH6 cluster, there are three inequivalent B+0.27+ sites. In the first B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the second B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the third B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. C4- is bonded in a 1-coordinate geometry to five B+0.27+ and one H1+ atom. The C–H bond length is 1.08 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In each Ag(BBr)5 ribbon, Ag1+ is bonded to six Br1- atoms to form corner-sharing AgBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ag–Br bond distances ranging from 2.83–3.02 Å. There are three inequivalent B+0.27+ sites. In the first B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.98 Å. In the second B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.97 Å. In the third B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one B+0.27+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and one B+0.27+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and one B+0.27+ atom.
DOI: 10.17188/1285644
title: Materials Data on CdH8(NO5)2 by Materials Project

description: CdH8(NO5)2 is gamma plutonium structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two cadmium;nitric acid;tetrahydrate molecules. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.66 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a 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 0.99 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. 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms.
DOI: 10.17188/1285645
title: Materials Data on SbH6C(NCl2)3 by Materials Project

description: CN3H6SbCl6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidinium molecules and four SbCl6 clusters. In two of the SbCl6 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In two of the SbCl6 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.41 Å) and two longer (2.43 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1285647
title: Materials Data on KSrAs(H4O3)4 by Materials Project

description: KSr(H2O)8AsO4 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional and consists of four AsO4 clusters and one KSr(H2O)8 framework. In each AsO4 cluster, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the KSr(H2O)8 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.94 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Sr–O bond lengths are 2.67 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 one O2- atom. The H–O bond length is 0.99 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+, one Sr2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+, one Sr2+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one K1+, one Sr2+, and two equivalent H1+ atoms.
DOI: 10.17188/1285648
title: Materials Data on TiH12N2(O2F3)2 by Materials Project

description: TiF6(NH3OH)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydroxyammonium molecules, four water molecules, and two TiF6 clusters. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.89 Å) and two longer (1.91 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1285649
title: Materials Data on BaH2(SO4)2 by Materials Project

description: BaH2(SO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.29 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 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.59 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S6+ atom.
DOI: 10.17188/1285650
title: Materials Data on CaH2(SO4)2 by Materials Project

description: CaH2(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.79 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 (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second 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 (1.66 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.61 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. There are eight 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 distorted trigonal planar geometry to two H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom.
DOI: 10.17188/1285651
title: Materials Data on K4Ti2H2O5F8 by Materials Project

description: K4Ti2H2O5F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 11-coordinate geometry to one H, three O, and seven F atoms. The K–H bond length is 2.99 Å. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. There are a spread of K–F bond distances ranging from 2.68–3.28 Å. In the second K site, K is bonded in a 9-coordinate geometry to one H, four O, and four F atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.74–3.02 Å. There are a spread of K–F bond distances ranging from 2.66–2.88 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. There is one shorter (1.91 Å) and one longer (1.92 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.91–2.16 Å. H is bonded in a single-bond geometry to two K and one O atom. The H–O bond length is 0.97 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. In the third O site, O is bonded in a water-like geometry to two equivalent K and two equivalent H atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent K and two equivalent Ti atoms. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Ti atom. In the third F site, F is bonded to three K and one Ti atom to form distorted edge-sharing FK3Ti tetrahedra. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Ti atom.
DOI: 10.17188/1285653
title: Materials Data on ZnP2(HO3)2 by Materials Project

description: ZnP2(HO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PHO3 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. The P–H bond length is 1.40 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 H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. The P–H bond length is 1.41 Å. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom.
DOI: 10.17188/1285654
title: Materials Data on Cd13I28 by Materials Project

description: (CdI2)13(I)2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of thirteen CdI2 sheets oriented in the (0, 0, 1) direction and one I sheet oriented in the (0, 0, 1) direction. In each CdI2 sheet, Cd is bonded to six I atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Cd atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Cd atoms. In the I sheet, I is bonded in a 3-coordinate geometry to three equivalent I atoms. All I–I bond lengths are 3.47 Å.
DOI: 10.17188/1285655
title: Materials Data on FeH4S2NO8 (SG:146) 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: 10.17188/1285656
title: Materials Data on YbVO3 by Materials Project

description: YbVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.62 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent V3+ atoms to form distorted corner-sharing OYb2V2 tetrahedra.
DOI: 10.17188/1285657
title: Materials Data on GdMn2O5 by Materials Project

description: GdMn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.52 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Mn+3.50+ atoms.
DOI: 10.17188/1285658
title: Materials Data on MnH12N2(Cl2O)2 by Materials Project

description: MnCl4(H2O)2(NH4)2 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of four ammonium molecules and two MnCl4(H2O)2 clusters. In each MnCl4(H2O)2 cluster, Mn2+ is bonded in an octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Mn–O bond lengths are 2.22 Å. All Mn–Cl bond lengths are 2.53 Å. 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 one Mn2+ and two equivalent H1+ atoms. Cl1- is bonded in a single-bond geometry to one Mn2+ atom.