cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204232
title: Materials Data on Na3(Mn2Te3)2 by Materials Project

description: Na3(Mn2Te3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with eight equivalent MnTe4 tetrahedra, edges with six NaTe6 octahedra, and edges with four equivalent MnTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.21–3.36 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with eight equivalent MnTe4 tetrahedra, edges with six equivalent NaTe6 octahedra, and edges with four equivalent MnTe4 tetrahedra. There are two shorter (3.18 Å) and four longer (3.39 Å) Na–Te bond lengths. Mn+2.25+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six NaTe6 octahedra, corners with three equivalent MnTe4 tetrahedra, edges with three NaTe6 octahedra, and edges with two equivalent MnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Mn–Te bond distances ranging from 2.66–2.76 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Na1+ and two equivalent Mn+2.25+ atoms to form TeNa3Mn2 square pyramids that share corners with six equivalent TeNa3Mn3 pentagonal pyramids, a cornercorner with one TeNa3Mn2 square pyramid, edges with six equivalent TeNa3Mn3 pentagonal pyramids, and an edgeedge with one TeNa3Mn2 square pyramid. In the second Te2- site, Te2- is bonded to three Na1+ and three equivalent Mn+2.25+ atoms to form distorted TeNa3Mn3 pentagonal pyramids that share corners with three equivalent TeNa3Mn3 pentagonal pyramids, corners with three equivalent TeNa3Mn2 square pyramids, edges with six equivalent TeNa3Mn3 pentagonal pyramids, and edges with three equivalent TeNa3Mn2 square pyramids.
DOI: 10.17188/1204233
title: Materials Data on MgC2 by Materials Project

description: MgC2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg2+ is bonded in a distorted linear geometry to six equivalent C1- atoms. There are two shorter (2.17 Å) and four longer (2.57 Å) Mg–C bond lengths. C1- is bonded in a 2-coordinate geometry to three equivalent Mg2+ and one C1- atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1204234
title: Materials Data on YGe3 by Materials Project

description: YGe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.97–3.26 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five equivalent Ge atoms. There are one shorter (2.51 Å) and four longer (2.83 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å.
DOI: 10.17188/1204235
title: Materials Data on Ho14Ge23 by Materials Project

description: Ho14Ge23 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are eight inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.93–3.22 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.95–3.07 Å. In the third Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.47 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.06 Å. In the fifth Ho site, Ho is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.25 Å. In the sixth Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.47 Å. In the seventh Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.92–3.46 Å. In the eighth Ho site, Ho is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.96–3.42 Å. There are twelve inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Ho and two Ge atoms. There are one shorter (2.59 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to five Ho and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two Ge atoms. The Ge–Ge bond length is 2.56 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. The Ge–Ge bond length is 2.64 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to five Ho and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the ninth Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two Ge atoms. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. The Ge–Ge bond length is 2.60 Å. In the eleventh Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two equivalent Ge atoms. In the twelfth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two Ge atoms.
DOI: 10.17188/1204236
title: Materials Data on Sr4PdO6 by Materials Project

description: Sr4PdO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.78 Å. Pd4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.09 Å. O2- is bonded to five Sr2+ and one Pd4+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1204237
title: Materials Data on Ce4Ge9Rh13 by Materials Project

description: Ce4Rh13Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to ten Rh and six Ge atoms. There are a spread of Ce–Rh bond distances ranging from 3.18–3.56 Å. There are a spread of Ce–Ge bond distances ranging from 3.14–3.20 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to ten Rh and six Ge atoms. There are a spread of Ce–Rh bond distances ranging from 3.11–3.53 Å. There are two shorter (3.14 Å) and four longer (3.15 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve Rh and six Ge atoms. There are a spread of Ce–Rh bond distances ranging from 3.18–3.56 Å. There are two shorter (3.13 Å) and four longer (3.15 Å) Ce–Ge bond lengths. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two Ce and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.60 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Ce and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.60 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three Ce and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.57 Å. In the fourth Rh site, Rh is bonded to four Ce and four Ge atoms to form a mixture of distorted edge and corner-sharing RhCe4Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) Rh–Ge bond lengths. In the fifth Rh site, Rh is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Rh–Ge bond lengths. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Ce and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.60 Å) Rh–Ge bond lengths. In the seventh Rh site, Rh is bonded to four Ce and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing RhCe4Ge4 tetrahedra. There are a spread of Rh–Ge bond distances ranging from 2.46–2.52 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to three Ce and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.54 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ce and seven Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ce and five Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ce and seven Rh atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Ce and six Rh atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Ce and six Rh atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms.
DOI: 10.17188/1204238
title: Materials Data on Er2Ge5 by Materials Project

description: Er2Ge5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.92–3.19 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.95–3.26 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.82 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Ge atoms. There are one shorter (2.51 Å) and four longer (2.82 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Er and two equivalent Ge atoms.
DOI: 10.17188/1204239
title: Materials Data on Nd4Ge7 by Materials Project

description: Nd4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.07–3.29 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.10–3.36 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.08–3.35 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Nd and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Nd and two Ge atoms. There are one shorter (2.61 Å) and one longer (2.75 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1204240
title: Materials Data on Lu3Ni2Ge3 by Materials Project

description: Lu3Ni2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Ni and seven Ge atoms. There are a spread of Lu–Ni bond distances ranging from 2.92–3.13 Å. There are a spread of Lu–Ge bond distances ranging from 2.94–3.12 Å. In the second Lu site, Lu is bonded in a 9-coordinate geometry to four equivalent Ni and five Ge atoms. All Lu–Ni bond lengths are 3.01 Å. There are a spread of Lu–Ge bond distances ranging from 2.92–2.99 Å. Ni is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Lu, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ni atoms.
DOI: 10.17188/1204241
title: Materials Data on B5H9 by Materials Project

description: B5H9 is Cubic alpha N2-like structured and crystallizes in the tetragonal P4_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and eight BH2 clusters. In each BH2 cluster, there are four inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the second B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the third B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the fourth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. The H–B bond length is 1.19 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom.
DOI: 10.17188/1204242
title: Materials Data on K2Mo9S11 by Materials Project

description: K2Mo9S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 2.99–3.46 Å. There are two inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.63 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.46 Å) and two longer (2.48 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Mo+2.22+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.22+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.22+ atoms.
DOI: 10.17188/1204243
title: Materials Data on Zr2(V2Sb3)3 by Materials Project

description: Zr2(V2Sb3)3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.05 Å) and four longer (3.10 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (2.94 Å) and four longer (2.95 Å) Zr–Sb bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing VSb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of V–Sb bond distances ranging from 2.71–2.84 Å. In the second V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted face and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.73 Å) and four longer (2.78 Å) V–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two Zr3+ and three V+3.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to two Zr3+ and five V+3.50+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent V+3.50+ atoms.
DOI: 10.17188/1204244
title: Materials Data on Ba5Pt2O9 by Materials Project

description: Ba5Pt2O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.67 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.62 Å) and three longer (2.65 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.18 Å. There are three inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Pt–O bond lengths. In the second Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are three shorter (2.05 Å) and three longer (2.11 Å) Pt–O bond lengths. In the third Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Pt–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa5Pt octahedra. The corner-sharing octahedra tilt angles range from 10–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Pt4+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Pt4+ atoms to form distorted OBa4Pt2 octahedra that share corners with six OBa5Pt octahedra, edges with two equivalent OBa4Pt2 octahedra, and faces with six OBa5Pt octahedra. The corner-sharing octahedra tilt angles range from 10–55°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Pt4+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Pt4+ atoms to form distorted OBa4Pt2 octahedra that share corners with nine OBa5Pt octahedra, an edgeedge with one OBa4Pt2 octahedra, and faces with three OBa5Pt octahedra. The corner-sharing octahedra tilt angles range from 14–55°.
DOI: 10.17188/1204245
title: Materials Data on KTb3F12 by Materials Project

description: KTb3F12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are four shorter (2.74 Å) and eight longer (3.15 Å) K–F bond lengths. There are two inequivalent Tb+3.67+ sites. In the first Tb+3.67+ site, Tb+3.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.26 Å) and four longer (2.34 Å) Tb–F bond lengths. In the second Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Tb–F bond lengths are 2.29 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Tb+3.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one K1+ and two equivalent Tb+3.67+ atoms.
DOI: 10.17188/1204246
title: Materials Data on Lu(ClO4)3 by Materials Project

description: Lu(ClO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Lu–O bond distances ranging from 2.33–2.41 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a water-like geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1204247
title: Materials Data on ZnGeN2 by Materials Project

description: ZnGeN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent GeN4 tetrahedra. There are one shorter (2.05 Å) and three longer (2.07 Å) Zn–N bond lengths. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with four equivalent GeN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.87–1.89 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing NZn2Ge2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing NZn2Ge2 tetrahedra.