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At least 19 records
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DOE OSTI2020

Materials Data on K2BaCu(NO2)6 by Materials Project

K2Ba(NO2)6Cu crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one K2Ba(NO2)6 framework. In the K2Ba(NO2)6 framework, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent BaO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.17–3.30 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.93 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SrCu(NO2)6 by Materials Project

K2Sr(NO2)6Cu crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one K2Sr(NO2)6 framework. In the K2Sr(NO2)6 framework, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent SrO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.08–3.17 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sr2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sr2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sr2+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Rh(NO2)6 by Materials Project

(Na(NO2)2)3Rh crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three rhodium molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are six shorter (2.66 Å) and six longer (2.95 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Co(NO2)6 by Materials Project

Na3Co(NO2)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three cobalt molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are six shorter (2.71 Å) and six longer (2.92 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.35 Å) and three longer (2.37 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SrNi(NO2)6 by Materials Project

K2Sr(NO2)6Ni crystallizes in the cubic Fm-3 space group. The structure is three-dimensional and consists of four nickel molecules and one K2Sr(NO2)6 framework. In the K2Sr(NO2)6 framework, K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent SrO12 cuboctahedra. All K–O bond lengths are 3.12 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. All Sr–O bond lengths are 2.78 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sr2+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CuPb(NO2)6 by Materials Project

Cs2PbCu(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one Cs2Pb(NO2)6 framework. In the Cs2Pb(NO2)6 framework, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.24–3.29 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent CsO12 cuboctahedra. There are eight shorter (2.88 Å) and four longer (2.91 Å) Pb–O bond lengths. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuPb(NO2)6 by Materials Project

K2PbCu(NO2)6 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional and consists of four copper molecules and one K2Pb(NO2)6 framework. In the K2Pb(NO2)6 framework, K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. All K–O bond lengths are 3.17 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. All Pb–O bond lengths are 2.83 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. O2- is bonded in a single-bond geometry to two equivalent K1+, one Pb2+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ir(NO2)6 by Materials Project

KIr(K(NO2)3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iridium molecules, four potassium molecules, and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a distorted q4 geometry to twelve equivalent O2- atoms. All K–O bond lengths are 2.69 Å. N3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All N–O bond lengths are 2.14 Å. O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent N3+, and one O2- atom. The O–O bond length is 1.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Ir(NO2)6 by Materials Project

IrTl(Tl(NO2)3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iridium molecules, four thallium molecules, and one Tl(NO2)3 framework. In the Tl(NO2)3 framework, Tl+1.67+ is bonded in a distorted q4 geometry to twelve equivalent O2- atoms. All Tl–O bond lengths are 2.77 Å. N+2.33+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All N–O bond lengths are 2.24 Å. O2- is bonded in a 5-coordinate geometry to two equivalent Tl+1.67+, two equivalent N+2.33+, and one O2- atom. The O–O bond length is 1.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Rh(NO2)6 by Materials Project

K(K(NO2)3)2Rh crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four potassium molecules, four rhodium molecules, and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a distorted q4 geometry to twelve equivalent O2- atoms. All K–O bond lengths are 2.68 Å. N3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All N–O bond lengths are 2.12 Å. O2- is bonded to two equivalent K1+, two equivalent N3+, and one O2- atom to form a mixture of distorted edge and corner-sharing OK2N2O square pyramids. The O–O bond length is 1.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHg(NO2)3 by Materials Project

Rb(NO2)3Hg crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one mercury molecule and one Rb(NO2)3 framework. In the Rb(NO2)3 framework, Rb1+ is bonded to twelve equivalent O2- atoms to form edge-sharing RbO12 cuboctahedra. All Rb–O bond lengths are 3.55 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ir(NO2)6 by Materials Project

Ir(Na(NO2)2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three iridium molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.40 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are six shorter (2.66 Å) and six longer (2.95 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCd(NO2)3 by Materials Project

Cs(NO2)3Cd crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one cadmium molecule and one Cs(NO2)3 framework. In the Cs(NO2)3 framework, Cs1+ is bonded to twelve equivalent O2- atoms to form edge-sharing CsO12 cuboctahedra. All Cs–O bond lengths are 3.56 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CuPb(NO2)6 by Materials Project

Rb2PbCu(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one Rb2Pb(NO2)6 framework. In the Rb2Pb(NO2)6 framework, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.18–3.23 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent RbO12 cuboctahedra. There are eight shorter (2.84 Å) and four longer (2.86 Å) Pb–O bond lengths. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+, one Pb2+, and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+, one Pb2+, and one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+, one Pb2+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCd(NO2)3 by Materials Project

Rb(NO2)3Cd crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one cadmium compounds molecule and one Rb(NO2)3 framework. In the Rb(NO2)3 framework, Rb1+ is bonded to twelve equivalent O2- atoms to form edge-sharing RbO12 cuboctahedra. All Rb–O bond lengths are 3.48 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd(NO2)3 by Materials Project

K(NO2)3Cd crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one cadmium molecule and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded to twelve equivalent O2- atoms to form edge-sharing KO12 cuboctahedra. All K–O bond lengths are 3.46 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a single-bond geometry to two equivalent K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHg(NO2)3 by Materials Project

Cs(NO2)3Hg crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one mercury molecule and one Cs(NO2)3 framework. In the Cs(NO2)3 framework, Cs1+ is bonded to twelve equivalent O2- atoms to form edge-sharing CsO12 cuboctahedra. All Cs–O bond lengths are 3.59 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTl5Cu2(NO2)12 by Materials Project

(Cu)2CeTl5(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four copper molecules and one CeTl5(NO2)12 framework. In the CeTl5(NO2)12 framework, Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra and faces with four equivalent TlO12 cuboctahedra. All Ce–O bond lengths are 2.83 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent TlO12 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.89 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent TlO12 cuboctahedra, and faces with four equivalent TlO12 cuboctahedra. There are a spread of Tl–O bond distances ranging from 3.15–3.41 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one N3+ atom.

36 MATERIALS SCIENCE↗