cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736691
title: Materials Data on RbSc(WO4)2 by Materials Project

description: RbSc(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.15 Å) and six longer (3.44 Å) Rb–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sc3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one W6+ atom.
DOI: 10.17188/1736692
title: Materials Data on CoH8Se2(ClO4)2 by Materials Project

description: Co(HO)4H2O2(HSeOCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules; four HSeOCl clusters; and two Co(HO)4 ribbons oriented in the (1, 0, 0) direction. In each HSeOCl cluster, H1+ is bonded in a single-bond geometry to one Se4+ atom. The H–Se bond length is 1.52 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to one H1+, one O2-, and one Cl1- atom. The Se–O bond length is 1.66 Å. The Se–Cl bond length is 2.31 Å. O2- is bonded in a single-bond geometry to one Se4+ atom. Cl1- is bonded in a single-bond geometry to one Se4+ atom. In each Co(HO)4 ribbon, Co2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.10 Å) Co–O bond lengths. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one H1+ atom.
DOI: 10.17188/1736693
title: Materials Data on Ti10CrSb5 by Materials Project

description: Ti10CrSb5 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.63 Å. All Ti–Sb bond lengths are 2.76 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to one Cr and five Sb atoms. The Ti–Cr bond length is 2.70 Å. There are a spread of Ti–Sb bond distances ranging from 2.78–3.13 Å. Cr is bonded in a distorted q6 geometry to eight equivalent Ti and two equivalent Sb atoms. Both Cr–Sb bond lengths are 2.63 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Ti atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to eight equivalent Ti and two equivalent Cr atoms.
DOI: 10.17188/1736694
title: Materials Data on Li3NbV2O6 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: 10.17188/1736696
title: Materials Data on ScFe3 by Materials Project

description: ScFe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve Fe atoms to form a mixture of corner and face-sharing ScFe12 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.80 Å) Sc–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Sc and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–3.05 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Sc and eight equivalent Fe atoms.
DOI: 10.17632/c9k7nwdkc3.1
title: Data for: Rock glaciers represent hidden water stores in the Himalaya
DOI: 10.17188/1736697
title: Materials Data on KPm3 by Materials Project

description: KPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Pm atoms to form KPm12 cuboctahedra that share corners with four equivalent KPm12 cuboctahedra, corners with eight equivalent PmK4Pm8 cuboctahedra, edges with eight equivalent KPm12 cuboctahedra, edges with sixteen equivalent PmK4Pm8 cuboctahedra, faces with four equivalent KPm12 cuboctahedra, and faces with fourteen PmK4Pm8 cuboctahedra. There are four shorter (3.72 Å) and eight longer (3.81 Å) K–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent K and eight Pm atoms to form PmK4Pm8 cuboctahedra that share corners with twelve equivalent PmK4Pm8 cuboctahedra, edges with eight equivalent KPm12 cuboctahedra, edges with sixteen PmK4Pm8 cuboctahedra, faces with four equivalent KPm12 cuboctahedra, and faces with fourteen PmK4Pm8 cuboctahedra. There are four shorter (3.72 Å) and four longer (3.81 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent K and eight equivalent Pm atoms to form distorted PmK4Pm8 cuboctahedra that share corners with four equivalent PmK4Pm8 cuboctahedra, corners with eight equivalent KPm12 cuboctahedra, edges with twenty-four PmK4Pm8 cuboctahedra, faces with six equivalent KPm12 cuboctahedra, and faces with twelve PmK4Pm8 cuboctahedra.
DOI: 10.17188/1736699
title: Materials Data on Sr8RuRh3O16 by Materials Project

description: Sr8RuRh3O16 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are three shorter (2.48 Å) and four longer (2.77 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (1.96 Å) and two longer (2.06 Å) Ru–O bond lengths. There are two inequivalent Rh+3.67+ sites. In the first Rh+3.67+ site, Rh+3.67+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (2.02 Å) and two longer (2.11 Å) Rh–O bond lengths. In the second Rh+3.67+ site, Rh+3.67+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.00 Å) and two longer (2.10 Å) Rh–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Rh+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ru5+, and one Rh+3.67+ atom. In the third O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form OSr5Ru octahedra that share corners with five equivalent OSr5Ru octahedra and edges with eight OSr5Rh octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Rh+3.67+ atom to form OSr5Rh octahedra that share corners with five equivalent OSr5Rh octahedra and edges with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Rh+3.67+ atom to form OSr5Rh octahedra that share corners with five equivalent OSr5Rh octahedra and edges with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1736700
title: Materials Data on Mg5As by Materials Project

description: Mg5As crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four equivalent As atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.31 Å. All Mg–As bond lengths are 3.16 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent As atoms. Both Mg–Mg bond lengths are 3.07 Å. Both Mg–As bond lengths are 3.06 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.31 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent As atoms. Both Mg–As bond lengths are 3.04 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent As atoms. Both Mg–As bond lengths are 2.91 Å. As is bonded in a 10-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1736702
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Mg–Si bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.06 Å. In the third Mg2+ site, Mg2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.73 Å. Si4- is bonded in a 9-coordinate geometry to nine Mg2+ atoms.
DOI: 10.17188/1736703
title: Materials Data on Fe2P2NO11 by Materials Project

description: (FePO5)4N2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules, four water molecules, and one FePO5 framework. In the FePO5 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 1.85–2.19 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Fe atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1736705
title: Materials Data on LaTiNbO6 by Materials Project

description: LaNbTiO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.59 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Ti–O bond distances ranging from 1.87–2.21 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to two equivalent La3+, one Ti4+, and one Nb5+ atom to form distorted corner-sharing OLa2TiNb tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Nb5+ atom.
DOI: 10.17188/1736706
title: Materials Data on ZrCrCuS4 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: 10.17188/1736707
title: Materials Data on Li6MnV3(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: 10.17188/1736709
title: Materials Data on V2O5 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: 10.17188/1736710
title: Materials Data on Li6MnV3(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: 10.17188/1736711
title: Materials Data on YAg2Hg by Materials Project

description: YAg2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YAg2Hg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Ag atoms. Both Y–Ag bond lengths are 2.88 Å. Ag is bonded in a linear geometry to one Y and one Hg atom. The Ag–Hg bond length is 2.94 Å. Hg is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1736712
title: Materials Data on Li2Fe(Si2O5)3 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: 10.17188/1736713
title: Materials Data on CeMg(N3O13)2 by Materials Project

description: MgO8Ce(NO3)6 is alpha Niobium phosphide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Ce(NO3)6 clusters and two MgO8 clusters. In each Ce(NO3)6 cluster, Ce is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of Ce–O bond distances ranging from 2.53–2.62 Å. There are three 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 1.23–1.29 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 1.24–1.28 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. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Ce and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In each MgO8 cluster, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom.
DOI: 10.17188/1736715
title: Materials Data on CsCuS6 by Materials Project

description: CsCuS6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.76–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.69–4.14 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S+0.67- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.42 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four S+0.67- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. There are twelve inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three Cs1+, two Cu3+, and one S+0.67- atom. The S–S bond length is 2.11 Å. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.05 Å. In the third S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.11 Å. In the fourth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.05 Å. In the fifth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the sixth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Cu3+, and one S+0.67- atom. In the seventh S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Cu3+, and one S+0.67- atom. The S–S bond length is 2.11 Å. In the eighth S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the ninth S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the tenth S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the eleventh S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.09 Å. In the twelfth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+, two equivalent Cu3+, and one S+0.67- atom.
DOI: 10.17188/1736717
title: Materials Data on Cd(Br3N2)2 by Materials Project

description: (Cd)2N2(NBr2)6 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of six ammonia molecules, six cadmium molecules, and eighteen dibromamine molecules.
DOI: 10.17188/1736718
title: Materials Data on MnV2Re by Materials Project

description: V2ReMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2ReMn ribbons oriented in the (0, 1, 0) direction. V is bonded in a linear geometry to one Re and one Mn atom. The V–Re bond length is 2.18 Å. The V–Mn bond length is 2.89 Å. Re is bonded in a linear geometry to two equivalent V atoms. Mn is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1736719
title: Materials Data on LaHf2F11 by Materials Project

description: LaHf2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) La–F bond lengths. Hf4+ is bonded to seven F1- atoms to form distorted corner-sharing HfF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.03–2.10 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Hf4+ atom.
DOI: 10.17188/1736722
title: Materials Data on B2H20C6N3Cl5 by Materials Project

description: ((CH3)2NH2)2((CH3)2NBCl2)4Cl2 crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of twelve dimethyl (dichloroboryl)amine molecules, six dimethylazanium molecules, and six hydrochloric acid molecules.