Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “IO2”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on IO2 by Materials Project

O2I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one O2I sheet oriented in the (1, 0, 0) direction. there are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three I atoms. There are a spread of O–I bond distances ranging from 1.85–2.74 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent I atoms. There are one shorter (1.81 Å) and one longer (2.58 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.94 Å) and one longer (2.13 Å) O–I bond lengths. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.94 Å) and one longer (2.17 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to four O atoms. In the second I site, I is bonded to five O atoms to form distorted corner-sharing IO5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH36C12S6(IO2)3 by Materials Project

(CH3)12Al(SO)6(I)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydriodic acid molecules, thirty-six methane molecules, and three Al(SO)6 clusters. In each Al(SO)6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. O2- is bonded in a bent 120 degrees geometry to one Al3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaH36C12S6(IO2)3 by Materials Project

(CH3)12Ga(SO)6(I)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydriodic acid molecules, thirty-six methane molecules, and three Ga(SO)6 clusters. In each Ga(SO)6 cluster, Ga3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ga–O bond lengths are 2.01 Å. S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH36C12S6(IO2)3 by Materials Project

(CH3)12In(SO)6(I)3 is beta Plutonium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydriodic acid molecules, thirty-six methane molecules, and three In(SO)6 clusters. In each In(SO)6 cluster, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.19 Å. S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBi4(IO2)2 by Materials Project

BaOBi2O3(BiI)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and four BiI sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.76 Å. Bi2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.24 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi2+ atoms to form a mixture of distorted corner and edge-sharing OBa2Bi2 tetrahedra. In each BiI sheet, Bi2+ is bonded in a 4-coordinate geometry to four equivalent I1- atoms. All Bi–I bond lengths are 3.51 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Bi2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu3(IO2)2 by Materials Project

Sr2Cu3(O2I)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to one Cu2+, four equivalent O2-, and four equivalent I1- atoms. The Sr–Cu bond length is 2.61 Å. All Sr–O bond lengths are 3.19 Å. All Sr–I bond lengths are 3.34 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to two equivalent Sr2+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.84 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Cu2+ atoms. I1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing ISr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4Se(IO2)2 by Materials Project

Ag4Se(O2I)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.38–2.50 Å. The Ag–I bond length is 2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 3.02–3.41 Å. In the third Ag1+ site, Ag1+ is bonded to two O2- and three I1- atoms to form distorted AgI3O2 trigonal bipyramids that share corners with two equivalent SeO4 tetrahedra and corners with two equivalent AgI3O2 trigonal bipyramids. There are one shorter (2.51 Å) and one longer (2.80 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 2.88–2.91 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.42–3.00 Å. There are a spread of Ag–I bond distances ranging from 2.94–3.18 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent AgI3O2 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.68–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+, one Se6+, and one I1- atom. The O–I bond length is 3.81 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Se6+ atom. In the third O2- site, O2- is bonded to three Ag1+ and one Se6+ atom to form distorted corner-sharing OAg3Se tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one Se6+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second I1- site, I1- is bonded in a 7-coordinate geometry to six Ag1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Si(IO2)2 by Materials Project

La2Si(O2I)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one La2Si(O2I)2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.40–2.64 Å. There are a spread of La–I bond distances ranging from 3.34–3.38 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.39–2.65 Å. There are a spread of La–I bond distances ranging from 3.33–3.38 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.38–3.05 Å. There are one shorter (3.29 Å) and one longer (3.47 Å) La–I bond lengths. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.38–3.05 Å. There are one shorter (3.29 Å) and one longer (3.48 Å) La–I bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu3As8H24C8(IO2)4 by Materials Project

CsCu3C8As8H24(O2I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one As3-, two H1+, four O2-, and four I1- atoms. The Cs–As bond length is 4.23 Å. There are one shorter (3.28 Å) and one longer (3.46 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.30–3.67 Å. There are a spread of Cs–I bond distances ranging from 3.87–4.18 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two As3- and two I1- atoms to form CuAs2I2 tetrahedra that share a cornercorner with one CAsH3 tetrahedra and corners with two equivalent CuAsI3 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–As bond lengths. There are one shorter (2.61 Å) and one longer (2.67 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to two As3- and two I1- atoms to form corner-sharing CuAs2I2 tetrahedra. There are one shorter (2.38 Å) and one longer (2.40 Å) Cu–As bond lengths. There are one shorter (2.60 Å) and one longer (2.63 Å) Cu–I bond lengths. In the third Cu1+ site, Cu1+ is bonded to one As3- and three I1- atoms to form corner-sharing CuAsI3 tetrahedra. The Cu–As bond length is 2.38 Å. There are a spread of Cu–I bond distances ranging from 2.61–2.86 Å. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. All C–H bond lengths are 1.10 Å. In the third C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.97 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. All C–H bond lengths are 1.10 Å. In the seventh C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three H1+ atoms. The C–As bond length is 1.96 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighth C2+ site, C2+ is bonded to one As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one CuAs2I2 tetrahedra. The C–As bond length is 1.96 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are eight inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C2+, and two O2- atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) As–O bond length. In the second As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C2+, and two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. In the third As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C2+, and two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) As–O bond length. In the fourth As3- site, As3- is bonded in a 4-coordinate geometry to one Cu1+, one C2+, and two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. In the fifth As3- site, As3- is bonded in a 3-coordinate geometry to one Cs1+, one C2+, and two O2- atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) As–O bond length. In the sixth As3- site, As3- is bonded in a 3-coordinate geometry to one C2+ and two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) As–O bond length. In the seventh As3- site, As3- is bonded in a distorted tetrahedral geometry to one Cu1+, one C2+, and two O2- atoms. Both As–O bond lengths are 1.82 Å. In the eighth As3- site, As3- is bonded in a 3-coordinate geometry to one C2+ and two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) As–O bond length. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As3- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two As3- atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As3- atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Cu1+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to one Cs1+ and two Cu1+ atoms. In the third I1- site, I1- is bonded in a distorted water-like geometry to one Cs1+ and two Cu1+ atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Cs1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi3(IO2)2 by Materials Project

LiBi3(O2I)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.30 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.28 Å. There are a spread of Bi–I bond distances ranging from 3.58–3.66 Å. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OLiBi3 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAg2(IO2)4 by Materials Project

SrAg2(O2I)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.38 Å. O2- is bonded to one Sr2+, one Ag3+, and two equivalent I2+ atoms to form a mixture of distorted edge and corner-sharing OSrAgI2 tetrahedra. There are one shorter (2.01 Å) and one longer (2.40 Å) O–I bond lengths. I2+ is bonded in a square co-planar geometry to four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(IO2)2 by Materials Project

Mn(O2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Mn(O2I)2 ribbons oriented in the (1, 0, 1) direction. Mn4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one I2+ atom. The O–I bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one I2+ atom. The O–I bond length is 2.03 Å. I2+ is bonded in a linear geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHg(IO2)4 by Materials Project

Ca(O2I)4Hg crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of eight mercury molecules and one Ca(O2I)4 framework. In the Ca(O2I)4 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.44 Å) and four longer (2.53 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.51 Å) and four longer (2.69 Å) Ca–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two I atoms. There are one shorter (1.89 Å) and one longer (2.52 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.84 Å. There are three inequivalent I sites. In the first I site, I is bonded in a water-like geometry to two equivalent O atoms. In the second I site, I is bonded in a water-like geometry to two equivalent O atoms. In the third I site, I is bonded in a distorted water-like geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu(IO2)2 by Materials Project

NaO4Cu(I)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four cuprum molecules; eight hydriodic acid molecules; and two NaO4 ribbons oriented in the (0, 0, 1) direction. In each NaO4 ribbon, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–3.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi3(IO2)2 by Materials Project

LiBi3(O2I)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.11 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.60 Å) and two longer (3.66 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.56 Å) and two longer (3.62 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.30 Å. There are two shorter (3.54 Å) and two longer (3.60 Å) Bi–I bond lengths. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(IO2)2 by Materials Project

Ca(O2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ca(O2I)2 sheets oriented in the (0, 1, 0) direction. Ca is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.37 Å) Ca–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent I atoms. There are one shorter (1.92 Å) and one longer (2.58 Å) O–I bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.92 Å. I is bonded in a 2-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(IO2)2 by Materials Project

Mn(O2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Mn(O2I)2 ribbons oriented in the (1, 0, 1) direction. Mn4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one I2+ atom. The O–I bond length is 1.99 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one I2+ atom. The O–I bond length is 2.00 Å. I2+ is bonded in a linear geometry to two O2- atoms.

36 MATERIALS SCIENCE↗