Materials Data on CsDyN4O15 by Materials Project

CsDyN4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 3-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.66 Å. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.54 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one Dy, and one N atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs, one Dy, and one N atom. In the third O site, O is bonded in a single-bond geometry to one Cs and one N atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Cs, one Dy, and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one N atom. In the seventh O site, O is bonded in a water-like geometry to one Dy and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cs and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cs, one Dy, and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Cs, one Dy, and one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.33 Å) O–O bond length. In the fourteenth O site, O is bonded in a water-like geometry to one Dy and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom.

CsDyN4O15晶体属于单斜晶系（monoclinic）的P2₁/c空间群。该晶体为三维骨架结构。铯（Cs）采用三配位几何构型，与10个氧原子成键，Cs–O键长分布范围为3.08~3.66 Å，键长存在一定离散性。镝（Dy）采用九配位几何构型，与9个氧原子成键，Dy–O键长分布范围为2.34~2.54 Å，键长波动范围显著。晶体中共存在4种不等价氮（N）位点：第一种氮位点中，N以平面三角几何构型与3个氧原子成键，N–O键长分布范围为1.22~1.31 Å；第二种氮位点中，N同样以平面三角几何构型与3个氧原子成键，N–O键长分布范围为1.23~1.30 Å；第三种氮位点中，N以平面三角几何构型与3个氧原子成键，N–O键长分布范围为1.24~1.29 Å；第四种氮位点中，N以平面三角几何构型与3个氧原子成键，N–O键长分布范围为1.23~1.30 Å。
晶体共包含15种不等价氧（O）位点：
1. 第一种氧位点中，O以畸变单键几何构型分别与1个Cs、1个Dy和1个N成键；
2. 第二种氧位点中，O以二配位几何构型分别与1个Cs、1个Dy和1个N成键；
3. 第三种氧位点中，O以单键几何构型分别与1个Cs和1个N成键；
4. 第四种氧位点中，O以单配位几何构型分别与1个Cs、1个Dy和1个N成键；
5. 第五种氧位点中，O以畸变L形几何构型分别与1个Dy和1个N成键；
6. 第六种氧位点中，O以畸变单键几何构型分别与1个Cs和1个N成键；
7. 第七种氧位点中，O以类水配位几何构型分别与1个Dy和1个N成键；
8. 第八种氧位点中，O以畸变L形几何构型分别与1个Dy和1个N成键；
9. 第九种氧位点中，O以畸变单键几何构型分别与1个Cs和1个N成键；
10. 第十种氧位点中，O以畸变单键几何构型分别与1个Cs、1个Dy和1个N成键；
11. 第十一种氧位点中，O以单键几何构型分别与2个等价Cs和1个N成键；
12. 第十二种氧位点中，O以二配位几何构型分别与1个Cs、1个Dy和1个N成键；
13. 第十三种氧位点中，O以120°弯曲几何构型与2个O原子成键，存在1.26 Å的较短O–O键长与1.33 Å的较长O–O键长；
14. 第十四种氧位点中，O以类水配位几何构型分别与1个Dy和1个O原子成键；
15. 第十五种氧位点中，O以单键几何构型与1个O原子成键。