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DOE OSTI2020

Materials Data on Zn(C2N3)2 by Materials Project

Zn(C2N3)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four Zn(C2N3)2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.96–1.98 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.29 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(C2N3)3 by Materials Project

Eu(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four Eu(C2N3)3 ribbons oriented in the (1, 0, 0) direction. Eu3+ is bonded in a 6-coordinate geometry to six N3- atoms. All Eu–N bond lengths are 2.54 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one C4+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(C2N3)3 by Materials Project

Ce(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four Ce(C2N3)3 clusters. Ce3+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.16 Å) and one longer (2.61 Å) Ce–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.61 Å) and one longer (2.21 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.22 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent C4+ atoms. In the second N3- site, N3- is bonded in an L-shaped geometry to one C4+ and one N3- atom. The N–N bond length is 1.19 Å. In the third N3- site, N3- is bonded in a linear geometry to two equivalent N3- atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(C2N3)2 by Materials Project

Mg(C2N3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.13 Å) and two longer (2.31 Å) Mg–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a linear geometry to one Mg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(C2N3)2 by Materials Project

Cd(C2N3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.30 Å) and two longer (2.53 Å) Cd–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Cd2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(C2N3)2 by Materials Project

Co(C2N3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.05 Å) and two longer (2.21 Å) Co–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Co2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(C2N3)2 by Materials Project

Ni(C2N3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.02 Å) and two longer (2.19 Å) Ni–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Ni2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(C2N3)2 by Materials Project

Ca(C2N3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.97 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(C2N3)2 by Materials Project

Sr(C2N3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–2.95 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(C2N3)3 by Materials Project

Nd(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Nd–N bond distances ranging from 2.51–3.00 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Nd3+ and two equivalent C4+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Nd3+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to one Nd3+ and two equivalent C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(C2N3)3 by Materials Project

La(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.57–3.03 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one La3+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one La3+ and two equivalent C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one La3+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to one La3+ and two equivalent C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Na(C2N3)3 by Materials Project

Cs2Na(C2N3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. There are three shorter (3.28 Å) and three longer (3.43 Å) Cs–N bond lengths. Na1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Na–N bond lengths are 2.52 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(C2N3)3 by Materials Project

Pr(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.54–2.98 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Pr3+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Pr3+ and two equivalent C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(C2N3)3 by Materials Project

Sm(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to nine N3- atoms. There are a spread of Sm–N bond distances ranging from 2.47–3.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Sm3+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Sm3+ and two equivalent C4+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Sm3+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(C2N3)2 by Materials Project

Cd(C2N3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Cd–N bond distances ranging from 2.30–2.52 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C4+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb(C2N3)2 by Materials Project

Pb(C2N3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Pb–N bond distances ranging from 2.69–3.19 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.28 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Pb2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one Pb2+ and two C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(C2N3)3 by Materials Project

Gd(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Gd–N bond distances ranging from 2.48–2.87 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Gd3+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to one Gd3+ and two equivalent C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(C2N3)2 by Materials Project

Ba(CN2)2(CN)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four CN clusters and one Ba(CN2)2 framework. In each CN cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the Ba(CN2)2 framework, Ba2+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–2.89 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Ba2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one N3- atom. The N–N bond length is 1.23 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N3- atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗