cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1187243
title: Materials Data on Sb by Materials Project

description: Sb is Copper structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sb sheets oriented in the (0, 0, 1) direction. Sb is bonded in a square co-planar geometry to four equivalent Sb atoms. All Sb–Sb bond lengths are 3.15 Å.
DOI: 10.17188/1187244
title: Materials Data on TlS by Materials Project

description: TlS is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S1- atoms. All Tl–S bond lengths are 3.11 Å. S1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.
DOI: 10.17188/1187245
title: Materials Data on TmS2 by Materials Project

description: TmS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Tm–S bond lengths are 3.22 Å. S+1.50- is bonded to six equivalent Tm3+ and six equivalent S+1.50- atoms to form a mixture of corner, edge, and face-sharing STm6S6 cuboctahedra. All S–S bond lengths are 2.74 Å.
DOI: 10.17188/1187246
title: Materials Data on CuF by Materials Project

description: CuF is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent F1- atoms to form corner-sharing CuF4 tetrahedra. All Cu–F bond lengths are 2.10 Å. F1- is bonded to four equivalent Cu1+ atoms to form corner-sharing FCu4 tetrahedra.
DOI: 10.17188/1187247
title: Materials Data on SnSb by Materials Project

description: SnSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sn2+ is bonded to six equivalent Sb2- atoms to form a mixture of edge and corner-sharing SnSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Sb bond lengths are 3.09 Å. Sb2- is bonded to six equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SbSn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187248
title: Materials Data on SrSb2 by Materials Project

description: SrSb2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Sr–Sb bond distances ranging from 3.42–3.91 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the second Sb1- site, Sb1- is bonded in a 4-coordinate geometry to six equivalent Sr2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.99 Å.
DOI: 10.17188/1187249
title: Materials Data on ThSb by Materials Project

description: ThSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Sb atoms. All Th–Sb bond lengths are 3.34 Å. Sb is bonded in a body-centered cubic geometry to eight equivalent Th atoms.
DOI: 10.17188/1187250
title: Materials Data on ZrSb by Materials Project

description: ZrSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to five Sb3- atoms to form ZrSb5 trigonal bipyramids that share corners with eight equivalent ZrSb7 pentagonal bipyramids, corners with six equivalent ZrSb5 trigonal bipyramids, edges with four equivalent ZrSb7 pentagonal bipyramids, and faces with two equivalent ZrSb7 pentagonal bipyramids. There are a spread of Zr–Sb bond distances ranging from 2.87–3.04 Å. In the second Zr3+ site, Zr3+ is bonded to seven Sb3- atoms to form distorted ZrSb7 pentagonal bipyramids that share corners with six equivalent ZrSb7 pentagonal bipyramids, corners with four equivalent ZrSb5 trigonal bipyramids, edges with five equivalent ZrSb7 pentagonal bipyramids, edges with two equivalent ZrSb5 trigonal bipyramids, faces with three equivalent ZrSb7 pentagonal bipyramids, and a faceface with one ZrSb5 trigonal bipyramid. There are a spread of Zr–Sb bond distances ranging from 2.96–3.13 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Zr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Zr3+ atoms.
DOI: 10.17188/1187251
title: Materials Data on Sc by Materials Project

description: Sc is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Sc atoms. All Sc–Sc bond lengths are 3.18 Å.
DOI: 10.17188/1187252
title: Materials Data on SmSe by Materials Project

description: SmSe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sm2+ is bonded to four equivalent Se2- atoms to form corner-sharing SmSe4 tetrahedra. All Sm–Se bond lengths are 2.84 Å. Se2- is bonded to four equivalent Sm2+ atoms to form corner-sharing SeSm4 tetrahedra.
DOI: 10.17188/1187253
title: Materials Data on TaTl3Se4 by Materials Project

description: Tl3TaSe4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two Tl3TaSe4 frameworks. Ta5+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Ta–Se bond lengths are 2.42 Å. Tl1+ is bonded in a 8-coordinate geometry to four equivalent Se2- atoms. All Tl–Se bond lengths are 3.29 Å. Se2- is bonded in a distorted single-bond geometry to one Ta5+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1187254
title: Materials Data on TbSe by Materials Project

description: TbSe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tb is bonded to four equivalent Se atoms to form corner-sharing TbSe4 tetrahedra. All Tb–Se bond lengths are 2.79 Å. Se is bonded to four equivalent Tb atoms to form corner-sharing SeTb4 tetrahedra.
DOI: 10.17188/1187255
title: Materials Data on ThSe by Materials Project

description: ThSe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Se atoms. All Th–Se bond lengths are 3.17 Å. Se is bonded in a body-centered cubic geometry to eight equivalent Th atoms.
DOI: 10.17188/1187256
title: Materials Data on TlSe by Materials Project

description: TlSe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se1- atoms. All Tl–Se bond lengths are 3.25 Å. Se1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.
DOI: 10.17188/1187257
title: Materials Data on YbSe by Materials Project

description: YbSe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb2+ is bonded to five equivalent Se2- atoms to form a mixture of edge and corner-sharing YbSe5 trigonal bipyramids. There are three shorter (2.89 Å) and two longer (2.94 Å) Yb–Se bond lengths. Se2- is bonded to five equivalent Yb2+ atoms to form a mixture of edge and corner-sharing SeYb5 trigonal bipyramids.
DOI: 10.17188/1187258
title: Materials Data on Si by Materials Project

description: Si is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Si is bonded to twelve equivalent Si atoms to form a mixture of face, edge, and corner-sharing SiSi12 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.75 Å) Si–Si bond lengths.
DOI: 10.17188/1187259
title: Materials Data on LaSb by Materials Project

description: LaSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing LaSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Sb bond lengths are 3.28 Å. Sb3- is bonded to six equivalent La3+ atoms to form a mixture of edge and corner-sharing SbLa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187260
title: Materials Data on YbSi by Materials Project

description: YbSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Yb–Si bond distances ranging from 3.08–3.16 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Yb and two equivalent Si atoms. Both Si–Si bond lengths are 2.44 Å.
DOI: 10.17188/1187261
title: Materials Data on SmTe by Materials Project

description: SmTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Sm–Te bond lengths are 3.33 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Sm2+ atoms.
DOI: 10.17188/1187262
title: Materials Data on SrTe by Materials Project

description: SrTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Sr–Te bond lengths are 3.54 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Sr2+ atoms.
DOI: 10.17188/1187263
title: Materials Data on Te by Materials Project

description: Te is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Te is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.20 Å.
DOI: 10.17188/1187264
title: Materials Data on TmTe by Materials Project

description: TmTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to six equivalent Te atoms to form a mixture of distorted edge and corner-sharing TmTe6 pentagonal pyramids. All Tm–Te bond lengths are 3.07 Å. Te is bonded to six equivalent Tm atoms to form a mixture of edge, face, and corner-sharing TeTm6 octahedra. The corner-sharing octahedral tilt angles are 45°.
DOI: 10.17188/1187265
title: Materials Data on Dy by Materials Project

description: Dy is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Dy atoms to form a mixture of edge, face, and corner-sharing DyDy12 cuboctahedra. There are six shorter (3.53 Å) and six longer (3.57 Å) Dy–Dy bond lengths. In the second Dy site, Dy is bonded to twelve Dy atoms to form a mixture of edge, face, and corner-sharing DyDy12 cuboctahedra. There are three shorter (3.52 Å) and six longer (3.57 Å) Dy–Dy bond lengths. In the third Dy site, Dy is bonded to twelve Dy atoms to form a mixture of edge, face, and corner-sharing DyDy12 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.52–3.57 Å. In the fourth Dy site, Dy is bonded to twelve Dy atoms to form a mixture of edge, face, and corner-sharing DyDy12 cuboctahedra. All Dy–Dy bond lengths are 3.57 Å. In the fifth Dy site, Dy is bonded to twelve Dy atoms to form a mixture of edge, face, and corner-sharing DyDy12 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.52–3.57 Å.
DOI: 10.17188/1187266
title: Materials Data on Ho by Materials Project

description: Ho is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.55 Å) Ho–Ho bond lengths. In the second Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are three shorter (3.50 Å) and six longer (3.55 Å) Ho–Ho bond lengths. In the third Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.50–3.55 Å. In the fourth Ho site, Ho is bonded to twelve Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.55 Å) Ho–Ho bond lengths.
DOI: 10.17188/1187267
title: Materials Data on YbN by Materials Project

description: YbN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing YbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–N bond lengths are 2.46 Å. N3- is bonded to six equivalent Yb3+ atoms to form a mixture of corner and edge-sharing NYb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187268
title: Materials Data on Tm by Materials Project

description: Tm is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Tm atoms to form a mixture of face, edge, and corner-sharing TmTm12 cuboctahedra. All Tm–Tm bond lengths are 3.49 Å.
DOI: 10.17188/1187269
title: Materials Data on Tm by Materials Project

description: Tm is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tm is bonded in a distorted body-centered cubic geometry to eight equivalent Tm atoms. All Tm–Tm bond lengths are 3.41 Å.
DOI: 10.17188/1187270
title: Materials Data on K2CO3 by Materials Project

description: K2CO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.92 Å. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form face-sharing KO6 octahedra. All K–O bond lengths are 2.71 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom.
DOI: 10.17188/1187271
title: Materials Data on Mn3AgN by Materials Project

description: Mn3AgN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Ag and two equivalent N atoms. All Mn–Ag bond lengths are 2.83 Å. Both Mn–N bond lengths are 2.00 Å. Ag is bonded to twelve equivalent Mn atoms to form AgMn12 cuboctahedra that share corners with twelve equivalent AgMn12 cuboctahedra, faces with six equivalent AgMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent AgMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187272
title: Materials Data on SrAgP by Materials Project

description: SrAgP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Ag1+ and six equivalent P3- atoms to form a mixture of face and edge-sharing SrAg6P6 cuboctahedra. All Sr–Ag bond lengths are 3.31 Å. All Sr–P bond lengths are 3.31 Å. Ag1+ is bonded in a distorted trigonal planar geometry to six equivalent Sr2+ and three equivalent P3- atoms. All Ag–P bond lengths are 2.56 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1187273
title: Materials Data on Yb(SiAg)2 by Materials Project

description: YbAg2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded to eight equivalent Si4- atoms to form YbSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent YbSi8 hexagonal bipyramids. All Yb–Si bond lengths are 3.23 Å. Ag+2.50+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.60 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb3+, four equivalent Ag+2.50+, and one Si4- atom. The Si–Si bond length is 2.28 Å.
DOI: 10.17188/1187274
title: Materials Data on Ba3(AlGe)2 by Materials Project

description: Ba3Al2Ge2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Ge atoms. Both Ba–Al bond lengths are 3.53 Å. There are four shorter (3.52 Å) and one longer (3.67 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded to eight equivalent Al and four equivalent Ge atoms to form a mixture of edge and face-sharing BaAl8Ge4 cuboctahedra. All Ba–Al bond lengths are 3.62 Å. All Ba–Ge bond lengths are 3.76 Å. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.61 Å. Both Al–Ge bond lengths are 2.61 Å. Ge is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.
DOI: 10.17188/1187275
title: Materials Data on LiAl by Materials Project

description: LiAl is Zintl Phase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two LiAl frameworks. Li is bonded to four equivalent Al atoms to form distorted corner-sharing LiAl4 tetrahedra. All Li–Al bond lengths are 2.75 Å. Al is bonded to four equivalent Li atoms to form distorted corner-sharing AlLi4 tetrahedra.
DOI: 10.17188/1187276
title: Materials Data on Ca3(AlGe)2 by Materials Project

description: Ca3(AlGe)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight equivalent Al and four equivalent Ge atoms to form a mixture of edge and face-sharing CaAl8Ge4 cuboctahedra. All Ca–Al bond lengths are 3.33 Å. All Ca–Ge bond lengths are 3.56 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Ge atoms. Both Ca–Al bond lengths are 3.17 Å. There are one shorter (3.14 Å) and four longer (3.16 Å) Ca–Ge bond lengths. Al is bonded in a 2-coordinate geometry to six Ca, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.54 Å. Both Al–Ge bond lengths are 2.53 Å. Ge is bonded in a 7-coordinate geometry to seven Ca and two equivalent Al atoms.
DOI: 10.17188/1187277
title: Materials Data on Sr3(AlGe)2 by Materials Project

description: Sr3(AlGe)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Ge atoms. Both Sr–Al bond lengths are 3.34 Å. There are four shorter (3.34 Å) and one longer (3.38 Å) Sr–Ge bond lengths. In the second Sr site, Sr is bonded to eight equivalent Al and four equivalent Ge atoms to form a mixture of edge and face-sharing SrAl8Ge4 cuboctahedra. All Sr–Al bond lengths are 3.48 Å. All Sr–Ge bond lengths are 3.66 Å. Al is bonded in a 2-coordinate geometry to six Sr, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.58 Å. Both Al–Ge bond lengths are 2.57 Å. Ge is bonded in a 2-coordinate geometry to seven Sr and two equivalent Al atoms.
DOI: 10.17188/1187278
title: Materials Data on Sm3AlN by Materials Project

description: (Sm3Al)2N2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Sm3Al framework. In the Sm3Al framework, Sm is bonded in a linear geometry to two equivalent Al atoms. Both Sm–Al bond lengths are 2.73 Å. Al is bonded to six equivalent Sm atoms to form corner-sharing AlSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187279
title: Materials Data on Ti3AlN by Materials Project

description: Ti3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Ti–Al bond lengths are 2.92 Å. Both Ti–N bond lengths are 2.06 Å. Al is bonded to twelve equivalent Ti atoms to form AlTi12 cuboctahedra that share corners with twelve equivalent AlTi12 cuboctahedra, faces with six equivalent AlTi12 cuboctahedra, and faces with eight equivalent NTi6 octahedra. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent NTi6 octahedra and faces with eight equivalent AlTi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187280
title: Materials Data on Sc2AlSi2 by Materials Project

description: AlSc2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc+2.50+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.73 Å) and four longer (2.84 Å) Sc–Si bond lengths. Al3+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Al–Si bond lengths are 2.61 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sc+2.50+, two equivalent Al3+, and one Si4- atom. The Si–Si bond length is 2.36 Å.
DOI: 10.17188/1187281
title: Materials Data on CaPAu by Materials Project

description: CaAuP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Au1+ and six equivalent P3- atoms to form a mixture of edge and face-sharing CaP6Au6 cuboctahedra. All Ca–Au bond lengths are 3.19 Å. All Ca–P bond lengths are 3.19 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent P3- atoms. All Au–P bond lengths are 2.48 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Au1+ atoms.
DOI: 10.17188/1187282
title: Materials Data on AuSe by Materials Project

description: AuSe is Modderite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au2+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing AuSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Au–Se bond lengths are 2.80 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Au2+ atoms.
DOI: 10.17188/1187283
title: Materials Data on Ba by Materials Project

description: Ba is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Ba atoms to form a mixture of corner, edge, and face-sharing BaBa12 cuboctahedra. All Ba–Ba bond lengths are 4.49 Å.