cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676821
title: Materials Data on DyGePd by Materials Project

description: DyPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Dy–Pd bond lengths. There are four shorter (3.10 Å) and two longer (3.21 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Dy–Pd bond distances ranging from 2.96–3.21 Å. There are a spread of Dy–Ge bond distances ranging from 3.04–3.27 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.22 Å) and four longer (3.25 Å) Dy–Pd bond lengths. There are two shorter (3.00 Å) and four longer (3.02 Å) Dy–Ge bond lengths. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Dy–Pd bond distances ranging from 3.05–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.09–3.23 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.93 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Dy, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.04 Å. There are two shorter (2.56 Å) and one longer (2.58 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three Pd, and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Dy and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Dy and four Pd atoms.
DOI: 10.17188/1676822
title: Materials Data on PtPb by Materials Project

description: PtPb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded in a distorted body-centered cubic geometry to two equivalent Pt2- and six equivalent Pb2+ atoms. Both Pt–Pt bond lengths are 2.79 Å. All Pt–Pb bond lengths are 2.89 Å. Pb2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms.
DOI: 10.17188/1676824
title: Materials Data on LiY(WO4)2 by Materials Project

description: LiYW2O8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.71 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Y–O bond distances ranging from 2.26–2.33 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Y–O bond distances ranging from 2.25–2.34 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four YO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four YO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two W6+ atoms.
DOI: 10.17188/1676825
title: Materials Data on Ga2Fe(PO4)3 by Materials Project

description: FeGa2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.90 Å) Fe–O bond length. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Ga–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1676826
title: Materials Data on MnH6SO6 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: 10.17188/1676827
title: Materials Data on Na3NO3 by Materials Project

description: Na3ONO2 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are two shorter (2.33 Å) and four longer (2.60 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one N3+ atom.
DOI: 10.17188/1676828
title: Materials Data on Fe4Te3Se by Materials Project

description: Fe4Te3Se crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Fe4Te3Se sheets oriented in the (0, 1, 0) direction. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to two equivalent Te2- and two equivalent Se2- atoms. Both Fe–Te bond lengths are 2.59 Å. Both Fe–Se bond lengths are 2.42 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Fe–Te bond lengths. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three Te2- and one Se2- atom. All Fe–Te bond lengths are 2.58 Å. The Fe–Se bond length is 2.41 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. Se2- is bonded in a 4-coordinate geometry to four Fe2+ atoms.
DOI: 10.17188/1676829
title: Materials Data on TiGeIr by Materials Project

description: TiIrGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 11-coordinate geometry to six Ir and five Ge atoms. There are a spread of Ti–Ir bond distances ranging from 2.78–2.92 Å. There are a spread of Ti–Ge bond distances ranging from 2.71–2.99 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Ir and six Ge atoms. There are two shorter (2.93 Å) and two longer (3.16 Å) Ti–Ir bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.61–3.20 Å. In the third Ti site, Ti is bonded in a 9-coordinate geometry to four Ir and five Ge atoms. There are two shorter (2.83 Å) and two longer (2.86 Å) Ti–Ir bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.69–2.81 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four Ti, one Ir, and four Ge atoms. The Ir–Ir bond length is 2.89 Å. There are a spread of Ir–Ge bond distances ranging from 2.52–2.54 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Ti, two equivalent Ir, and four Ge atoms. There are two shorter (2.50 Å) and two longer (2.55 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Ir atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four Ti and six Ir atoms.
DOI: 10.17188/1676830
title: Materials Data on Li2Si2NiO6 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: 10.17188/1676831
title: Materials Data on Sm2NiPtO6 by Materials Project

description: Sm2PtNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.77 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Pt4+, and one Ni2+ atom to form distorted corner-sharing OSm2NiPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Pt4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Pt4+, and one Ni2+ atom.
DOI: 10.17188/1676832
title: Materials Data on ThURe4 by Materials Project

description: UThRe4 is Hexagonal Laves-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to three equivalent U, one Th, and twelve Re atoms. All U–U bond lengths are 3.33 Å. The U–Th bond length is 3.30 Å. There are a spread of U–Re bond distances ranging from 3.12–3.20 Å. Th is bonded in a 12-coordinate geometry to one U, three equivalent Th, and twelve Re atoms. There are one shorter (3.36 Å) and two longer (3.37 Å) Th–Th bond lengths. There are a spread of Th–Re bond distances ranging from 3.19–3.24 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve ReTh3U3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReU6Re6 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.78 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent U and six Re atoms to form ReU6Re6 cuboctahedra that share corners with twelve ReTh3U3Re6 cuboctahedra, edges with six equivalent ReU6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. There are four shorter (2.70 Å) and two longer (2.71 Å) Re–Re bond lengths. In the third Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form ReTh3U3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.66–2.80 Å. In the fourth Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form ReTh3U3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra.
DOI: 10.17188/1676833
title: Materials Data on EuCu by Materials Project

description: CuEu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 7-coordinate geometry to seven equivalent Cu atoms. There are a spread of Eu–Cu bond distances ranging from 3.04–3.34 Å. Cu is bonded in a 9-coordinate geometry to seven equivalent Eu and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.57 Å.
DOI: 10.17188/1676835
title: Materials Data on K2TlCuF6 by Materials Project

description: K2CuTlF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent CuF6 octahedra, and faces with four equivalent TlF6 octahedra. All K–F bond lengths are 3.10 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.06 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.32 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Cu1+, and one Tl3+ atom.
DOI: 10.17188/1676836
title: Materials Data on Sr2FeSnO6 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: 10.17188/1676837
title: Materials Data on GaCo(Mo3O20)2 by Materials Project

description: Co(MoO4)6GaO12(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules, one Co(MoO4)6 cluster, and one GaO12 cluster. In the Co(MoO4)6 cluster, there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.68 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.54 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Mo and one Co atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mo and one Co atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the GaO12 cluster, Ga is bonded in a distorted linear geometry to six O atoms. There are two shorter (1.73 Å) and four longer (2.55 Å) Ga–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ga and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ga and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one Ga atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17188/1676838
title: Materials Data on CoH2Cl2O by Materials Project

description: CoH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CoH2OCl2 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CoCl5O octahedra. The Co–O bond length is 2.03 Å. There are a spread of Co–Cl bond distances ranging from 2.45–2.51 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Co2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Co2+ atoms.
DOI: 10.17188/1676839
title: Materials Data on K5Zn4Sn5H4S17N by Materials Project

description: K5Zn4Sn5S17NH4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional and consists of two ammonium molecules and one K5Zn4Sn5S17 framework. In the K5Zn4Sn5S17 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.42 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.50 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.36 Å) Zn–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent S2- atoms to form corner-sharing SnS4 tetrahedra. All Sn–S bond lengths are 2.44 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three equivalent ZnS4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.50 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to three K1+, one Zn2+, and one Sn4+ atom to form distorted SK3ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with seven equivalent SK3ZnSn trigonal bipyramids, and edges with four equivalent SK3ZnSn trigonal bipyramids.
DOI: 10.17188/1676840
title: Materials Data on NdZrF7 by Materials Project

description: NdZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.29–2.46 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Nd3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Nd3+ and one Zr4+ atom.
DOI: 10.17188/1676841
title: Materials Data on CoH18CN6ClO3 by Materials Project

description: (Co(NH3)6)2(CO3)2Cl2 is half-Heusler structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four carbonic acid molecules, and four hydrochloric acid molecules.