Materials Data on CuAg2(NO3)4 by Materials Project

Ag2Cu(NO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.97 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.96 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 2.01 Å. There are four inequivalent N5+ sites. In the first 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 1.25–1.30 Å. 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 1.24–1.32 Å. In the third 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 1.24–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.32 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Cu2+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+, one Cu2+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom.

Ag₂Cu(NO₃)₄结晶于三斜晶系P-1空间群，其结构为三维骨架。体系中存在两个不等价的Ag⁺位点：在第一个Ag⁺位点中，Ag⁺以八配位几何与8个O²⁻原子配位，Ag–O键长分布范围为2.48~2.97 Å。在第二个Ag⁺位点中，Ag⁺以六配位几何与7个O²⁻原子配位，Ag–O键长分布范围为2.41~2.96 Å。体系中另有两个不等价的Cu²+位点：在第一个Cu²+位点中，Cu²+以平面正方形配位几何与4个O²⁻原子配位，存在2条较短（1.99 Å）和2条较长（2.02 Å）的Cu–O键长；在第二个Cu²+位点中，Cu²+同样以平面正方形配位几何与4个O²⁻原子配位，所有Cu–O键长均为2.01 Å。体系中存在四个不等价的N⁵+位点：第一个N⁵+位点中，N⁵+以平面三角形配位几何与3个O²⁻原子配位，N–O键长分布范围为1.25~1.30 Å；第二个N⁵+位点中，N⁵+以平面三角形配位几何与3个O²⁻原子配位，N–O键长分布范围为1.24~1.32 Å；第三个N⁵+位点中，N⁵+以平面三角形配位几何与3个O²⁻原子配位，N–O键长分布范围为1.24~1.31 Å；第四个N⁵+位点中，N⁵+以平面三角形配位几何与3个O²⁻原子配位，存在2条较短（1.25 Å）和1条较长（1.32 Å）的N–O键长。体系中另有十二个不等价的O²⁻位点：第一个O²⁻位点中，O²⁻以双配位几何与1个Ag⁺、1个Cu²+及1个N⁵+原子配位；第二个O²⁻位点中，O²⁻以畸变单键配位几何与1个Ag⁺及1个N⁵+原子配位；第三个O²⁻位点中，O²⁻以畸变单键配位几何与2个Ag⁺及1个N⁵+原子配位；第四个O²⁻位点中，O²⁻以类水畸变配位几何与1个Ag⁺、1个Cu²+及1个N⁵+原子配位；第五个O²⁻位点中，O²⁻以单配位几何与2个等价Ag⁺及1个N⁵+原子配位；第六个O²⁻位点中，O²⁻以类水畸变配位几何与1个Ag⁺及1个N⁵+原子配位；第七个O²⁻位点中，O²⁻以三配位几何与1个Ag⁺、1个Cu²+及1个N⁵+原子配位；第八个O²⁻位点中，O²⁻以畸变单键配位几何与2个Ag⁺及1个N⁵+原子配位；第九个O²⁻位点中，O²⁻以畸变单键配位几何与1个Ag⁺及1个N⁵+原子配位；第十个O²⁻位点中，O²⁻以三配位几何与1个Ag⁺、1个Cu²+及1个N⁵+原子配位；第十一个O²⁻位点中，O²⁻以双配位几何与1个Ag⁺及1个N⁵+原子配位；第十二个O²⁻位点中，O²⁻以畸变单键配位几何与1个Ag⁺及1个N⁵+原子配位。