cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690917
title: Materials Data on U2SbTe by Materials Project

description: U2SbTe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to three equivalent Sb and three equivalent Te atoms to form a mixture of edge and corner-sharing USb3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–Sb bond lengths are 3.10 Å. All U–Te bond lengths are 3.11 Å. Sb is bonded to six equivalent U atoms to form SbU6 octahedra that share corners with six equivalent TeU6 octahedra, edges with six equivalent SbU6 octahedra, and edges with six equivalent TeU6 octahedra. The corner-sharing octahedral tilt angles are 0°. Te is bonded to six equivalent U atoms to form TeU6 octahedra that share corners with six equivalent SbU6 octahedra, edges with six equivalent SbU6 octahedra, and edges with six equivalent TeU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1690918
title: Materials Data on LiVF4 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: 10.17188/1690919
title: Materials Data on CeAu6 by Materials Project

description: CeAu6 is beta Plutonium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to sixteen Au+0.50- atoms. There are a spread of Ce–Au bond distances ranging from 3.18–3.91 Å. There are three inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and seven Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.30 Å. In the second Au+0.50- site, Au+0.50- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and eight Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.77–2.94 Å. In the third Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Ce3+ and nine Au+0.50- atoms. There are one shorter (2.80 Å) and one longer (2.92 Å) Au–Au bond lengths.
DOI: 10.17188/1690920
title: Materials Data on CoH20Se2(NO7)2 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: 10.17188/1690921
title: Materials Data on K2FeCuC12 by Materials Project

description: (K)2FeCuC12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one FeCuC12 framework. In the FeCuC12 framework, Fe3+ is bonded in an octahedral geometry to six equivalent C+0.50- atoms. All Fe–C bond lengths are 1.91 Å. Cu1+ is bonded in an octahedral geometry to six equivalent C+0.50- atoms. All Cu–C bond lengths are 1.90 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a linear geometry to one Fe3+ and one C+0.50- atom. The C–C bond length is 1.24 Å. In the second C+0.50- site, C+0.50- is bonded in a linear geometry to one Cu1+ and one C+0.50- atom.
DOI: 10.17188/1690922
title: Materials Data on K8CaTe6 by Materials Project

description: K8CaTe6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.78 Å. Ca2+ is bonded in a tetrahedral geometry to four equivalent Te+1.67- atoms. All Ca–Te bond lengths are 3.18 Å. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 9-coordinate geometry to eight equivalent K1+ and one Ca2+ atom. In the second Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to eight equivalent K1+ and two equivalent Te+1.67- atoms. Both Te–Te bond lengths are 3.16 Å.
DOI: 10.17188/1690924
title: Materials Data on Ti5Nb5Ge6 by Materials Project

description: Ti5Nb5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.58–2.84 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.84 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.86 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.72–2.75 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.63–2.84 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ti and five Nb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ti and five Nb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Ti and six Nb atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four equivalent Nb atoms.
DOI: 10.17188/1690925
title: Materials Data on TbP4HO12 by Materials Project

description: TbP4HO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.28–2.49 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TbO7 pentagonal bipyramid and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1690926
title: Materials Data on PrHo by Materials Project

description: HoPr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Ho and six equivalent Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with eighteen equivalent HoPr6Ho6 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve equivalent PrPr6Ho6 cuboctahedra, faces with eight equivalent HoPr6Ho6 cuboctahedra, and faces with twelve equivalent PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.64 Å. All Ho–Pr bond lengths are 3.63 Å. Pr is bonded to six equivalent Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen equivalent PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve equivalent HoPr6Ho6 cuboctahedra, faces with eight equivalent PrPr6Ho6 cuboctahedra, and faces with twelve equivalent HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.64 Å.
DOI: 10.17188/1690927
title: Materials Data on Cs3AsSe4O by Materials Project

description: Cs3AsSe4O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cs3AsSe4O sheet oriented in the (1, 0, 0) direction. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two Se and one O2- atom. There are one shorter (3.57 Å) and one longer (3.61 Å) Cs–Se bond lengths. The Cs–O bond length is 3.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent Se and one O2- atom. Both Cs–Se bond lengths are 3.66 Å. The Cs–O bond length is 3.19 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent Se and two equivalent O2- atoms. There are one shorter (3.68 Å) and one longer (3.73 Å) Cs–Se bond lengths. There are one shorter (3.29 Å) and one longer (3.44 Å) Cs–O bond lengths. As1- is bonded to four Se atoms to form AsSe4 tetrahedra that share a cornercorner with one OCs4Se trigonal bipyramid. There are a spread of As–Se bond distances ranging from 2.33–2.48 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to five Cs1+ and one As1- atom. In the second Se site, Se is bonded in a 1-coordinate geometry to one Cs1+ and one As1- atom. In the third Se site, Se is bonded in a single-bond geometry to one As1- atom. In the fourth Se site, Se is bonded in a distorted single-bond geometry to one As1- and one O2- atom. The Se–O bond length is 1.77 Å. O2- is bonded to four Cs1+ and one Se atom to form distorted OCs4Se trigonal bipyramids that share a cornercorner with one AsSe4 tetrahedra and an edgeedge with one OCs4Se trigonal bipyramid.
DOI: 10.17188/1690928
title: Materials Data on Na2FeNi2(PO4)3 by Materials Project

description: Na2Ni2Fe(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.13 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.13 Å. 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 two equivalent FeO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1690929
title: Materials Data on Mg3Zr by Materials Project

description: Mg3Zr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Zr atoms. All Mg–Mg bond lengths are 3.05 Å. All Mg–Zr bond lengths are 3.53 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Zr atoms. All Mg–Zr bond lengths are 3.05 Å. Zr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1690930
title: Materials Data on BaBi2(IO)2 by Materials Project

description: BaIBi2O2I crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaI sheets oriented in the (0, 0, 1) direction and two Bi2O2I sheets oriented in the (0, 0, 1) direction. In each BaI sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent I1- atoms. All Ba–I bond lengths are 3.49 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In each Bi2O2I sheet, there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.40 Å. All Bi–I bond lengths are 3.45 Å. In the second Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.37 Å. O2- is bonded to four Bi2+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. I1- is bonded in a 12-coordinate geometry to four equivalent Bi2+ atoms.
DOI: 10.17188/1690931
title: Materials Data on Ta3Cu by Materials Project

description: Ta3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to eight Ta and four equivalent Cu atoms to form distorted TaTa8Cu4 cuboctahedra that share corners with twelve equivalent TaTa8Cu4 cuboctahedra, edges with eight equivalent CuTa12 cuboctahedra, edges with sixteen TaTa8Cu4 cuboctahedra, faces with four equivalent CuTa12 cuboctahedra, and faces with fourteen TaTa8Cu4 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.91 Å) Ta–Ta bond lengths. All Ta–Cu bond lengths are 2.91 Å. In the second Ta site, Ta is bonded to eight equivalent Ta and four equivalent Cu atoms to form distorted TaTa8Cu4 cuboctahedra that share corners with four equivalent TaTa8Cu4 cuboctahedra, corners with eight equivalent CuTa12 cuboctahedra, edges with twenty-four TaTa8Cu4 cuboctahedra, faces with six equivalent CuTa12 cuboctahedra, and faces with twelve TaTa8Cu4 cuboctahedra. All Ta–Cu bond lengths are 2.84 Å. Cu is bonded to twelve Ta atoms to form CuTa12 cuboctahedra that share corners with four equivalent CuTa12 cuboctahedra, corners with eight equivalent TaTa8Cu4 cuboctahedra, edges with eight equivalent CuTa12 cuboctahedra, edges with sixteen equivalent TaTa8Cu4 cuboctahedra, faces with four equivalent CuTa12 cuboctahedra, and faces with fourteen TaTa8Cu4 cuboctahedra.
DOI: 10.17188/1690932
title: Materials Data on VCrN2 by Materials Project

description: VCrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V3+ is bonded to six equivalent N3- atoms to form VN6 octahedra that share corners with six equivalent CrN6 octahedra, edges with six equivalent VN6 octahedra, and edges with six equivalent CrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All V–N bond lengths are 2.09 Å. Cr3+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with six equivalent VN6 octahedra, edges with six equivalent VN6 octahedra, and edges with six equivalent CrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Cr–N bond lengths are 2.06 Å. N3- is bonded to three equivalent V3+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing NV3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1690934
title: Materials Data on Mg16Al12Sn by Materials Project

description: Mg16Al12Sn crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.15 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, six equivalent Al, and one Sn atom. All Mg–Al bond lengths are 3.13 Å. The Mg–Sn bond length is 3.16 Å. Al is bonded in a 11-coordinate geometry to seven Mg, three equivalent Al, and one Sn atom. There are one shorter (2.74 Å) and two longer (2.79 Å) Al–Al bond lengths. The Al–Sn bond length is 3.25 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms.
DOI: 10.17188/1690935
title: Materials Data on Fe3Cu2Te(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: 10.17188/1690936
title: Materials Data on Rb2CrHgF6 by Materials Project

description: Rb2CrHgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent CrF6 octahedra, and faces with four equivalent HgF6 octahedra. All Rb–F bond lengths are 3.36 Å. Cr2+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.87 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.84 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+, one Cr2+, and one Hg2+ atom.
DOI: 10.17188/1690937
title: Materials Data on Co7(SbO6)2 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: 10.17188/1690938
title: Materials Data on Li3FePCO7 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: 10.17188/1690939
title: Materials Data on LiH2N by Materials Project

description: LiNH2 crystallizes in the tetragonal P-42_1m space group. The structure is two-dimensional and consists of one LiNH2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent H1+ atoms. All Li–N bond lengths are 2.13 Å. All Li–H bond lengths are 2.21 Å. N3- is bonded in a distorted water-like geometry to four equivalent Li1+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to two equivalent Li1+ and one N3- atom.
DOI: 10.17188/1690942
title: Materials Data on La2HfS5 by Materials Project

description: La2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.10 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.57–2.73 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent La3+ and two equivalent Hf4+ atoms to form distorted SLa2Hf2 trigonal pyramids that share corners with four equivalent SLa4Hf square pyramids, corners with four SLa4Hf trigonal bipyramids, corners with six equivalent SLa2Hf2 trigonal pyramids, an edgeedge with one SLa4Hf square pyramid, edges with four SLa4Hf trigonal bipyramids, and an edgeedge with one SLa2Hf2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent La3+ and one Hf4+ atom to form distorted SLa4Hf trigonal bipyramids that share corners with five equivalent SLa4Hf square pyramids, corners with five SLa4Hf trigonal bipyramids, corners with four equivalent SLa2Hf2 trigonal pyramids, edges with two equivalent SLa4Hf square pyramids, edges with four equivalent SLa4Hf trigonal bipyramids, and edges with four equivalent SLa2Hf2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent La3+ and one Hf4+ atom to form distorted SLa4Hf square pyramids that share corners with nine SLa4Hf trigonal bipyramids, corners with eight equivalent SLa2Hf2 trigonal pyramids, edges with two equivalent SLa4Hf square pyramids, edges with three SLa4Hf trigonal bipyramids, edges with two equivalent SLa2Hf2 trigonal pyramids, and a faceface with one SLa4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent La3+ and one Hf4+ atom to form distorted SLa4Hf trigonal bipyramids that share corners with four equivalent SLa4Hf square pyramids, corners with five SLa4Hf trigonal bipyramids, corners with four equivalent SLa2Hf2 trigonal pyramids, an edgeedge with one SLa4Hf square pyramid, edges with four equivalent SLa4Hf trigonal bipyramids, edges with four equivalent SLa2Hf2 trigonal pyramids, and a faceface with one SLa4Hf square pyramid.