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DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Zn(OH)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.37 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 single-bond geometry to three equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CN)2 by Materials Project

Zn(CN)2 is Tungsten structured and crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of two Zn(CN)2 clusters. Zn2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Zn–N bond lengths are 1.99 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(BH4)2 by Materials Project

Zn(BH4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one Zn(BH4)2 sheet oriented in the (0, 1, 0) direction. Zn2+ is bonded in a 6-coordinate geometry to eight H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.88–2.22 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(PO2)2 by Materials Project

Zn(PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are two shorter (1.98 Å) and four longer (2.26 Å) Zn–O bond lengths. There are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. In the second P3+ site, P3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zn(OH)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent O2- atoms to form edge-sharing ZnO6 octahedra. All Zn–O bond lengths are 2.14 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 single-bond geometry to three equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AsO2)2 by Materials Project

Zn(AsO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Zn(AsO2)2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CoN)2 by Materials Project

Zn(CoN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(CoN)2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.73 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.18 Å. N3- is bonded in a see-saw-like geometry to two equivalent Co2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeN)2 by Materials Project

Zn(FeN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(FeN)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.77 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.18 Å. N3- is bonded in a see-saw-like geometry to two equivalent Fe2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NiN)2 by Materials Project

Zn(NiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(NiN)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.75 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.15 Å. N3- is bonded in a see-saw-like geometry to two equivalent Ni2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CrN)2 by Materials Project

Zn(CrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(CrN)2 sheet oriented in the (0, 0, 1) direction. Cr2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.84 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.24 Å. N3- is bonded in a see-saw-like geometry to two equivalent Cr2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CuN)2 by Materials Project

Zn(CuN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(CuN)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.81 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.10 Å. N3- is bonded in a see-saw-like geometry to two equivalent Cu2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(WN)2 by Materials Project

Zn(WN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(WN)2 sheet oriented in the (0, 0, 1) direction. W2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both W–N bond lengths are 1.93 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.07 Å. N3- is bonded to two equivalent W2+ and two equivalent Zn2+ atoms to form corner-sharing NZn2W2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(ReO4)2 by Materials Project

Zn(ReO4)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Zn(ReO4)2 sheet oriented in the (0, 0, 1) direction. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent ReO4 tetrahedra. All Zn–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Re7+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(Mo3O8)2 by Materials Project

Zn(Mo3O8)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zn(Mo3O8)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–O bond distances ranging from 1.94–2.09 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share an edgeedge with one ZnO6 octahedra and edges with four equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.13 Å) and three longer (2.22 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo5+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mo5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(Co2O5)2 by Materials Project

Zn(Co2O5)2 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zn(Co2O5)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.90 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share an edgeedge with one ZnO6 octahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share edges with six CoO6 octahedra. There are four shorter (2.00 Å) and two longer (2.04 Å) Zn–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Co and one Zn atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co and one Zn atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fission yeast Duf89 and Duf8901 are cobalt/nickel-dependent phosphatase–pyrophosphatases that act via a covalent aspartyl–phosphate intermediate

Domain of Unknown Function 89 (DUF89) proteins are metal-dependent phosphohydrolases. Exemplary DUF89 enzymes differ in their metal and phosphosubstrate preferences. Here, we interrogated the activities and structures of two DUF89 paralogs from fission yeast—Duf89 and Duf8901. We find that Duf89 and Duf8901 are cobalt/nickel-dependent phosphohydrolases adept at hydrolyzing p-nitrophenylphosphate and PP i . Crystal structures of metal-free Duf89 and Co 2+ -bound Duf8901 disclosed two enzyme conformations that differed with respect to the position of a three-helix module, which is either oriented away from the active site in Duf89 or forms a lid over the active site in Duf8901. Lid closure results in a 16 Å movement of Duf8901 Asp195, vis-à-vis Asp199 in Duf89, that brings Asp195 into contact with an octahedrally coordinated cobalt. Reaction of Duf8901 with BeCl 2 and NaF in the presence of divalent cations Co 2+ , Ni 2+ , or Zn 2+ generated covalent Duf8901-(Asp248)–beryllium trifluoride (BeF 3 )•Co 2+ , Duf8901-(Asp248)–BeF 3 •Ni 2+ , or Duf8901-(Asp248)–BeF 3 •Zn 2+ adducts, the structures of which suggest a two-step catalytic mechanism via formation and hydrolysis of an enzyme-(aspartyl)–phosphate intermediate. Alanine mutations of Duf8901 Asp248, Asn249, Lys401, Asp286, and Asp195 that interact with BeF 3 •Co 2+ squelched p-nitrophenylphosphatase activity. A 1.8 Å structure of a Duf8901-(Asp248)–AlF 4 –OH 2 •Co 2+ transition-state mimetic suggests an associative mechanism in which Asp195 and Asp363 orient and activate the water nucleophile. Whereas deletion of the duf89 gene elicited a phenotype in which expression of phosphate homeostasis gene pho1 was derepressed, deleting duf8901 did not, thereby hinting that the DUF89 paralogs have distinct functional repertoires in vivo.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Zn(CN)2 by Materials Project

Zn(CN)2 is Tungsten structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Zn(CN)4 cluster and one zinc molecule. In the Zn(CN)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(BIr)2 by Materials Project

Zn(IrB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.67 Å. All Ir–B bond lengths are 2.16 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent B atoms. All B–B bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗