cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688993
title: Materials Data on Ba2ScOsO6 by Materials Project

description: Ba2ScOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 2.92 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.13 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sc3+, and one Os5+ atom.
DOI: 10.17188/1688994
title: Materials Data on LiBrN by Materials Project

description: LiNBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiNBr sheet oriented in the (1, 0, 0) direction. Li is bonded to one N and three equivalent Br atoms to form a mixture of edge and corner-sharing LiBr3N tetrahedra. The Li–N bond length is 2.23 Å. There are one shorter (2.50 Å) and two longer (2.53 Å) Li–Br bond lengths. N is bonded in a single-bond geometry to one Li atom. Br is bonded in a trigonal non-coplanar geometry to three equivalent Li atoms.
DOI: 10.5517/ccdc.csd.cc26by9t
title: CCDC 2036306: Experimental Crystal Structure Determination

description: Related Article: Yan-Xia Ren, Xiao-Peng Zou, Wan-Shan Li, Jun Wu, Li Shen|2021|Bioorg.Chem.|107|104599|doi:10.1016/j.bioorg.2020.104599
DOI: 10.5517/ccdc.csd.cc26bycw
title: CCDC 2036308: Experimental Crystal Structure Determination

description: Related Article: Yan-Xia Ren, Xiao-Peng Zou, Wan-Shan Li, Jun Wu, Li Shen|2021|Bioorg.Chem.|107|104599|doi:10.1016/j.bioorg.2020.104599
DOI: 10.17188/1688995
title: Materials Data on Mn3Fe2Co(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1688996
title: Materials Data on RbS by Materials Project

description: RbS crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to seven equivalent S1- atoms. There are a spread of Rb–S bond distances ranging from 3.18–3.72 Å. S1- is bonded in a 3-coordinate geometry to seven equivalent Rb1+ and two equivalent S1- atoms. Both S–S bond lengths are 2.53 Å.
DOI: 10.5517/ccdc.csd.cc26fhfl
title: CCDC 2038759: Experimental Crystal Structure Determination

description: Related Article: Mahesh P. Paudyal, Mingliang Wang, Juha H. Siitonen, Yimin Hu, Muhammed Yousufuddin, Hong C. Shen, John R. Falck, László Kürti|2021|Org.Biomol.Chem.|19|557|doi:10.1039/D0OB02122A
DOI: 10.5517/ccdc.csd.cc26fhlr
title: CCDC 2038764: Experimental Crystal Structure Determination

description: Related Article: Tian Lu, Yuna He, Jia Song, Zhengwen Hou, Hongquan Yin, Guijuan Fan, Fu-Xue Chen|2021|New J.Chem.|45|526|doi:10.1039/D0NJ05530A
DOI: 10.17188/1688997
title: Materials Data on Mg6ZrB by Materials Project

description: Mg6ZrB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg, two equivalent Zr, and one B atom. There are a spread of Mg–Mg bond distances ranging from 2.75–3.31 Å. There are one shorter (3.38 Å) and one longer (3.45 Å) Mg–Zr bond lengths. The Mg–B bond length is 2.86 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and two equivalent B atoms. The Mg–Mg bond length is 3.23 Å. Both Mg–B bond lengths are 2.78 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms. Both Mg–Mg bond lengths are 2.87 Å. Both Mg–Zr bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.92 Å. Zr is bonded in a distorted bent 150 degrees geometry to six Mg and two equivalent B atoms. Both Zr–B bond lengths are 2.84 Å. B is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms.
DOI: 10.5517/ccdc.csd.cc26fmkv
title: CCDC 2038887: Experimental Crystal Structure Determination

description: Related Article: Biwei Yan, Linhong Zuo, Xiaowei Chang, Teng Liu, Manying Cui, Yang Liu, Haiyu Sun, Weipeng Chen, Wusheng Guo|2021|Org.Lett.|23|351|doi:10.1021/acs.orglett.0c03856
DOI: 10.5517/ccdc.csd.cc26fmlw
title: CCDC 2038888: Experimental Crystal Structure Determination

description: Related Article: Biwei Yan, Linhong Zuo, Xiaowei Chang, Teng Liu, Manying Cui, Yang Liu, Haiyu Sun, Weipeng Chen, Wusheng Guo|2021|Org.Lett.|23|351|doi:10.1021/acs.orglett.0c03856
DOI: 10.17188/1688998
title: Materials Data on NbAu4 by Materials Project

description: NbAu4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb4+ is bonded in a hexagonal planar geometry to six equivalent Au1- atoms. All Nb–Au bond lengths are 2.91 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to three equivalent Nb4+ and three equivalent Au1- atoms to form a mixture of distorted edge and corner-sharing AuNb3Au3 cuboctahedra. All Au–Au bond lengths are 2.98 Å. In the second Au1- site, Au1- is bonded to twelve Au1- atoms to form AuAu12 cuboctahedra that share corners with fifteen AuNb3Au3 cuboctahedra, edges with twenty-one AuNb3Au3 cuboctahedra, and faces with twelve equivalent AuAu12 cuboctahedra. There are six shorter (2.94 Å) and three longer (2.96 Å) Au–Au bond lengths.
DOI: 10.5517/ccdc.csd.cc26fmmx
title: CCDC 2038889: Experimental Crystal Structure Determination

description: Related Article: Biwei Yan, Linhong Zuo, Xiaowei Chang, Teng Liu, Manying Cui, Yang Liu, Haiyu Sun, Weipeng Chen, Wusheng Guo|2021|Org.Lett.|23|351|doi:10.1021/acs.orglett.0c03856
DOI: 10.17188/1688999
title: Materials Data on LiFeOF2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1689000
title: Materials Data on K3HoCl6 by Materials Project

description: K3HoCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.04–3.67 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.86 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.64 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.61 Å) and two longer (2.66 Å) Ho–Cl bond lengths. In the second Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.60 Å) and two longer (2.65 Å) Ho–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ho3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ho3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ho3+ atom.
DOI: 10.5517/ccdc.csd.cc26gr3k
title: CCDC 2039958: Experimental Crystal Structure Determination

description: Related Article: Maria V. Chernysheva, J. Mikko Rautiainen, Xin Ding, Matti Haukka|2021|J.Solid State Chem.|295|121930|doi:10.1016/j.jssc.2020.121930
DOI: 10.5517/ccdc.csd.cc26gr4l
title: CCDC 2039959: Experimental Crystal Structure Determination

description: Related Article: Maria V. Chernysheva, J. Mikko Rautiainen, Xin Ding, Matti Haukka|2021|J.Solid State Chem.|295|121930|doi:10.1016/j.jssc.2020.121930
DOI: 10.17188/1689001
title: Materials Data on EuMgSn by Materials Project

description: MgEuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to four equivalent Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.95–3.05 Å. Eu is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Eu–Sn bond distances ranging from 3.38–3.48 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Eu atoms.
DOI: 10.5517/ccdc.csd.cc26gr5m
title: CCDC 2039960: Experimental Crystal Structure Determination

description: Related Article: Maria V. Chernysheva, J. Mikko Rautiainen, Xin Ding, Matti Haukka|2021|J.Solid State Chem.|295|121930|doi:10.1016/j.jssc.2020.121930
DOI: 10.17188/1689002
title: Materials Data on Zn7H10(CO8)2 by Materials Project

description: Zn7H10(CO8)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three ZnO6 octahedra, corners with three ZnO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Zn–O bond distances ranging from 2.09–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three ZnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–O bond distances ranging from 2.10–2.23 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Zn–O bond distances ranging from 1.98–2.04 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There is two shorter (1.93 Å) and two longer (1.99 Å) Zn–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom.
DOI: 10.5517/ccdc.csd.cc26gr6n
title: CCDC 2039961: Experimental Crystal Structure Determination

description: Related Article: Maria V. Chernysheva, J. Mikko Rautiainen, Xin Ding, Matti Haukka|2021|J.Solid State Chem.|295|121930|doi:10.1016/j.jssc.2020.121930
DOI: 10.5517/ccdc.csd.cc26gzqd
title: CCDC 2040194: Experimental Crystal Structure Determination

description: Related Article: Wu-Lin Yang, Tao Ni, Wei-Ping Deng|2021|Org.Lett.|23|588|doi:10.1021/acs.orglett.0c04132
DOI: 10.5517/ccdc.csd.cc26h2ng
title: CCDC 2040285: Experimental Crystal Structure Determination

description: Related Article: Jin-Yao Yong, Wen-Rui Li, Xiao-jing Wang, Guo-Zhu Su, Mi Li, Jian-Pei Zhang, Hong-Li Jia, Yu-Huan Li, Ru-Bing Wang, Maoluo Gan, Shuang-Gang Ma|2021|J.Org.Chem.|86|2017|doi:10.1021/acs.joc.0c02727
DOI: 10.17188/1689003
title: Materials Data on NaCd2Ag by Materials Project

description: NaAgCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to six equivalent Ag and eight equivalent Cd atoms. All Na–Ag bond lengths are 3.52 Å. All Na–Cd bond lengths are 3.05 Å. Ag is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Cd atoms. All Ag–Cd bond lengths are 3.05 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ag atoms.
DOI: 10.17188/1689004
title: Materials Data on Hf2NbIn by Materials Project

description: Hf2NbIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2NbIn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Nb and one In atom. The Hf–Nb bond length is 2.37 Å. The Hf–In bond length is 2.95 Å. Nb is bonded in a linear geometry to two equivalent Hf atoms. In is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.5517/ccdc.csd.cc26j160
title: CCDC 2041201: Experimental Crystal Structure Determination

description: Related Article: Hao-Yu Shi, Wen-Yan Zhou, Xiao-Ming Song, Ai-Quan Jia, Hua-Tian Shi, Qian-Feng Zhang|2021|New J.Chem.|45|1551|doi:10.1039/D0NJ05752E
DOI: 10.17188/1689005
title: Materials Data on Cr2FeO4 by Materials Project

description: FeCr2O4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are three shorter (2.02 Å) and three longer (2.05 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 2.03–2.10 Å. Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCr3Fe tetrahedra. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OCr3Fe tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCr3Fe tetrahedra.
DOI: 10.5517/ccdc.csd.cc26jln0
title: CCDC 2041742: Experimental Crystal Structure Determination

description: Related Article: Shouvik Bhuin, Sayantan Halder, Subit Kumar Saha, Manab Chakravarty|2021|RSC Advances|11|1679|doi:10.1039/D0RA09580J
DOI: 10.17188/1689006
title: Materials Data on MgMnAlS4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.5517/ccdc.csd.cc261w6c
title: CCDC 2027592: Experimental Crystal Structure Determination

description: Related Article: Bo Huang, Yu Wang, Zicheng Xiao, Degang Ke, Min Cheng, Pingfan Wu|2021|Inorg.Chem.|60|545|doi:10.1021/acs.inorgchem.0c02726
DOI: 10.5517/ccdc.csd.cc26lw3t
title: CCDC 2043926: Experimental Crystal Structure Determination

description: Related Article: Sanjay Gaire, Briana R. Schrage, Victor N. Nemykin, Christopher J. Ziegler|2021|Dalton Trans.|50|826|doi:10.1039/D0DT04347H
DOI: 10.17188/1689007
title: Materials Data on AuS2 by Materials Project

description: SAuS is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Au3+ is bonded to four equivalent S+1.50- atoms to form corner-sharing AuS4 tetrahedra. All Au–S bond lengths are 2.34 Å. S+1.50- is bonded in a linear geometry to two equivalent Au3+ atoms.
DOI: 10.17188/1689008
title: Materials Data on CeMnAsO by Materials Project

description: CeMnAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Ce–As bond lengths are 3.25 Å. All Ce–O bond lengths are 2.36 Å. Mn2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing MnAs4 tetrahedra. All Mn–As bond lengths are 2.66 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Mn2+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1689009
title: Materials Data on LiFeSiO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.5517/ccdc.csd.cc261w7d
title: CCDC 2027593: Experimental Crystal Structure Determination

description: Related Article: Bo Huang, Yu Wang, Zicheng Xiao, Degang Ke, Min Cheng, Pingfan Wu|2021|Inorg.Chem.|60|545|doi:10.1021/acs.inorgchem.0c02726
DOI: 10.17188/1689010
title: Materials Data on LiBiO2 by Materials Project

description: LiBiO2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LiBiO2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent BiO5 square pyramids, corners with four equivalent LiO4 tetrahedra, and edges with four equivalent LiO4 tetrahedra. All Li–O bond lengths are 1.97 Å. Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with four equivalent BiO5 square pyramids, corners with four equivalent LiO4 tetrahedra, and edges with four equivalent BiO5 square pyramids. There are one shorter (2.07 Å) and four longer (2.47 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Bi3+ atoms.
DOI: 10.5517/ccdc.csd.cc261w5b
title: CCDC 2027591: Experimental Crystal Structure Determination

description: Related Article: Bo Huang, Yu Wang, Zicheng Xiao, Degang Ke, Min Cheng, Pingfan Wu|2021|Inorg.Chem.|60|545|doi:10.1021/acs.inorgchem.0c02726
DOI: 10.5517/ccdc.csd.cc26m2jg
title: CCDC 2044125: Experimental Crystal Structure Determination

description: Related Article: Yuliang Liu, Haoyu Li, Shunsuke Chiba|2021|Org.Lett.|23|427|doi:10.1021/acs.orglett.0c03935
DOI: 10.17188/1689011
title: Materials Data on K3Dy by Materials Project

description: K3Dy is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Dy atoms to form distorted KK8Dy4 cuboctahedra that share corners with twelve equivalent KK8Dy4 cuboctahedra, edges with eight equivalent KK8Dy4 cuboctahedra, edges with eight equivalent DyK12 cuboctahedra, faces with four equivalent DyK12 cuboctahedra, and faces with ten equivalent KK8Dy4 cuboctahedra. There are four shorter (4.12 Å) and four longer (4.42 Å) K–K bond lengths. All K–Dy bond lengths are 4.42 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Dy atoms. All K–Dy bond lengths are 4.12 Å. Dy is bonded to twelve K atoms to form DyK12 cuboctahedra that share corners with four equivalent DyK12 cuboctahedra, edges with eight equivalent DyK12 cuboctahedra, edges with sixteen equivalent KK8Dy4 cuboctahedra, faces with four equivalent DyK12 cuboctahedra, and faces with eight equivalent KK8Dy4 cuboctahedra.
DOI: 10.17188/1689012
title: Materials Data on NdSiGe by Materials Project

description: NdGeSi crystallizes in the orthorhombic Imma space group. The structure is two-dimensional and consists of two NdGeSi sheets oriented in the (0, 0, 1) direction. Nd2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are two shorter (3.18 Å) and four longer (3.20 Å) Nd–Si bond lengths. Ge2+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.52 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Nd2+, one Ge2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.36 Å.
DOI: 10.17188/1689013
title: Materials Data on K3Li by Materials Project

description: (K)3Li is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lithium molecule and one K framework. In the K framework, K is bonded in a 8-coordinate geometry to eight equivalent K atoms. All K–K bond lengths are 4.37 Å.
DOI: 10.17188/1689014
title: Materials Data on UGaCu by Materials Project

description: UCuGa crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, six equivalent Cu, and six equivalent Ga atoms. Both U–U bond lengths are 2.84 Å. There are three shorter (3.01 Å) and three longer (3.06 Å) U–Cu bond lengths. There are three shorter (3.02 Å) and three longer (3.05 Å) U–Ga bond lengths. Cu is bonded in a 11-coordinate geometry to six equivalent U and five equivalent Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.68–2.92 Å. Ga is bonded in a 11-coordinate geometry to six equivalent U and five equivalent Cu atoms.
DOI: 10.17188/1689015
title: Materials Data on Ba2WO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations