cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1263125
title: Materials Data on Zr2(Ni7B2)3 by Materials Project

description: Zr2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded to sixteen Ni atoms to form distorted ZrNi16 tetrahedra that share edges with six equivalent ZrNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.50 Å) and twelve longer (2.91 Å) Zr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent ZrNi16 tetrahedra. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to one Zr and three equivalent B atoms to form a mixture of corner and edge-sharing NiZrB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Zr, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1263126
title: Materials Data on Ce(SiAu)2 by Materials Project

description: CeAu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent AuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent AuSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.28 Å. Au+2.50+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Au–Si bond lengths are 2.58 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Au+2.50+, and one Si4- atom. The Si–Si bond length is 2.32 Å.
DOI: 10.17188/1263127
title: Materials Data on NaInO2 by Materials Project

description: NaInO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent InO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Na–O bond lengths are 2.47 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All In–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Na1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing ONa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1263128
title: Materials Data on Y(SiNi)2 by Materials Project

description: Y(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.05 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.42 Å.
DOI: 10.17188/1263129
title: Materials Data on LuSnAu by Materials Project

description: LuAuSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded to four equivalent Au and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing LuSn6Au4 tetrahedra. All Lu–Au bond lengths are 2.88 Å. All Lu–Sn bond lengths are 3.33 Å. Au is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sn atoms. All Au–Sn bond lengths are 2.88 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Lu and four equivalent Au atoms.
DOI: 10.17188/1263130
title: Materials Data on V2CuS4 by Materials Project

description: CuV2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent VS6 octahedra. All V–S bond lengths are 2.41 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.24 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent V+3.50+ and one Cu1+ atom.
DOI: 10.17188/1263131
title: Materials Data on Ti5Re24 by Materials Project

description: Re24Ti5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent Re atoms. All Ti–Ti bond lengths are 3.07 Å. All Ti–Re bond lengths are 3.01 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to one Ti and fifteen Re atoms. There are a spread of Ti–Re bond distances ranging from 2.73–3.22 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 1-coordinate geometry to two equivalent Ti and eleven Re atoms. There are a spread of Re–Re bond distances ranging from 2.57–2.90 Å. In the second Re site, Re is bonded to four Ti and eight Re atoms to form a mixture of distorted face, edge, and corner-sharing ReTi4Re8 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.64 Å) Re–Re bond lengths.
DOI: 10.17188/1263132
title: Materials Data on LuSnPd2 by Materials Project

description: LuPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Lu–Pd bond lengths are 2.91 Å. All Lu–Sn bond lengths are 3.36 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.91 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Lu and eight equivalent Pd atoms.
DOI: 10.17188/1263133
title: Materials Data on Nd2Fe14B by Materials Project

description: Nd2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.38 Å. The Nd–B bond length is 2.91 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.26 Å. Both Nd–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.74 Å. The Fe–B bond length is 2.10 Å. In the second Fe site, Fe is bonded to three Nd and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.77 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Nd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.54 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to four Nd and eight Fe atoms to form a mixture of face and corner-sharing FeNd4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to three Nd and six Fe atoms.
DOI: 10.17188/1263134
title: Materials Data on K2BeF4 by Materials Project

description: K2BeF4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.12 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.11 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Be2+ atom.
DOI: 10.17188/1263135
title: Materials Data on ScNiSn by Materials Project

description: ScNiSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sn atoms. There are a spread of Sc–Ni bond distances ranging from 2.89–3.18 Å. There are a spread of Sc–Sn bond distances ranging from 3.01–3.11 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.71 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ni atoms.
DOI: 10.17188/1263136
title: Materials Data on AlAsO4 by Materials Project

description: AlAsO4 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.71 Å) As–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 Al3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one As5+ atom.
DOI: 10.17188/1263137
title: Materials Data on USb by Materials Project

description: USb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner and edge-sharing USb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–Sb bond lengths are 3.10 Å. Sb3- is bonded to six equivalent U3+ atoms to form a mixture of corner and edge-sharing SbU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1263138
title: Materials Data on ZnSnAs2 by Materials Project

description: ZnSnAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and corners with eight equivalent SnAs4 tetrahedra. All Zn–As bond lengths are 2.50 Å. Sn4+ is bonded to four equivalent As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent SnAs4 tetrahedra and corners with eight equivalent ZnAs4 tetrahedra. All Sn–As bond lengths are 2.66 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing AsZn2Sn2 tetrahedra.
DOI: 10.17188/1263139
title: Materials Data on SrZrS3 by Materials Project

description: SrZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.41 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Zr–S bond distances ranging from 2.55–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and two equivalent Zr4+ atoms to form distorted corner-sharing SSr2Zr2 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1263140
title: Materials Data on ErB2Ir3 by Materials Project

description: ErIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Er, twelve equivalent Ir, and six equivalent B atoms. Both Er–Er bond lengths are 3.14 Å. All Er–Ir bond lengths are 3.15 Å. All Er–B bond lengths are 3.15 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Er and four equivalent B atoms. All Ir–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ir atoms.
DOI: 10.17188/1263141
title: Materials Data on PrBRh3 by Materials Project

description: PrRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Rh atoms to form PrRh12 cuboctahedra that share corners with twelve equivalent PrRh12 cuboctahedra, faces with six equivalent PrRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Pr–Rh bond lengths are 3.02 Å. Rh is bonded to four equivalent Pr and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.14 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent PrRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1263142
title: Materials Data on Sc(PO3)3 by Materials Project

description: Sc(PO3)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–32°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Sc3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.
DOI: 10.17188/1263143
title: Materials Data on CdSnP2 by Materials Project

description: CdSnP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight equivalent SnP4 tetrahedra. All Cd–P bond lengths are 2.60 Å. Sn4+ is bonded to four equivalent P3- atoms to form SnP4 tetrahedra that share corners with four equivalent SnP4 tetrahedra and corners with eight equivalent CdP4 tetrahedra. All Sn–P bond lengths are 2.55 Å. P3- is bonded to two equivalent Cd2+ and two equivalent Sn4+ atoms to form corner-sharing PCd2Sn2 tetrahedra.
DOI: 10.17188/1263144
title: Materials Data on TiTe3O8 by Materials Project

description: TiTe3O8 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 1.98 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.15 Å) Te–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Te4+ atom.
DOI: 10.17188/1263145
title: Materials Data on NdNiGe2 by Materials Project

description: NdNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to four equivalent Ni and ten Ge atoms. All Nd–Ni bond lengths are 3.24 Å. There are a spread of Nd–Ge bond distances ranging from 3.17–3.30 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.33–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Ni atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å.
DOI: 10.17188/1263146
title: Materials Data on Ho(SiOs)2 by Materials Project

description: HoOs2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Ho–Os bond lengths are 3.19 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Ho3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1263147
title: Materials Data on CuAu by Materials Project

description: AuCu is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au1- is bonded in a distorted body-centered cubic geometry to eight equivalent Cu1+ atoms. All Au–Cu bond lengths are 2.73 Å. Cu1+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms.
DOI: 10.17188/1263148
title: Materials Data on HfAlCo2 by Materials Project

description: Co2HfAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Hf–Co bond lengths are 2.61 Å. Co is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Al atoms. All Co–Al bond lengths are 2.61 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1263149
title: Materials Data on ReTeS by Materials Project

description: ReTeS crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re4+ is bonded in a 6-coordinate geometry to three equivalent Te2- and three equivalent S2- atoms. All Re–Te bond lengths are 2.83 Å. All Re–S bond lengths are 2.35 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Re4+ atoms. S2- is bonded in a 12-coordinate geometry to three equivalent Re4+ atoms.
DOI: 10.17188/1263150
title: Materials Data on GdAlO3 by Materials Project

description: GdAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.64 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1263151
title: Materials Data on BaSi2O5 by Materials Project

description: BaSi2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.71–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.04 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms.
DOI: 10.17188/1263152
title: Materials Data on K2SeO4 by Materials Project

description: K2SeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.17 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom.
DOI: 10.17188/1263153
title: Materials Data on Dy(NiP)2 by Materials Project

description: DyNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Dy–P bond lengths are 2.97 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.31 Å.