cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205221
title: Materials Data on Rh3W by Materials Project

description: Rh3W is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded to twelve equivalent Rh atoms to form WRh12 cuboctahedra that share corners with six equivalent WRh12 cuboctahedra, corners with twelve equivalent RhRh8W4 cuboctahedra, edges with eighteen equivalent RhRh8W4 cuboctahedra, faces with eight equivalent WRh12 cuboctahedra, and faces with twelve equivalent RhRh8W4 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.76 Å) W–Rh bond lengths. Rh is bonded to four equivalent W and eight equivalent Rh atoms to form RhRh8W4 cuboctahedra that share corners with four equivalent WRh12 cuboctahedra, corners with fourteen equivalent RhRh8W4 cuboctahedra, edges with six equivalent WRh12 cuboctahedra, edges with twelve equivalent RhRh8W4 cuboctahedra, faces with four equivalent WRh12 cuboctahedra, and faces with sixteen equivalent RhRh8W4 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.72–2.77 Å.
DOI: 10.17188/1205222
title: Materials Data on ScRu by Materials Project

description: ScRu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Sc–Ru bond lengths are 2.78 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1205223
title: Materials Data on SmZn12 by Materials Project

description: SmZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.18–3.42 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Sm and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.88 Å. In the second Zn site, Zn is bonded to two equivalent Sm and ten Zn atoms to form a mixture of corner, edge, and face-sharing ZnSm2Zn10 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.76 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Sm and nine Zn atoms. The Zn–Zn bond length is 2.59 Å.
DOI: 10.17188/1205224
title: Materials Data on Ta3Sn by Materials Project

description: Ta3Sn crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Sn atoms. Both Ta–Ta bond lengths are 2.66 Å. All Ta–Sn bond lengths are 2.98 Å. Sn is bonded to twelve equivalent Ta atoms to form a mixture of face and edge-sharing SnTa12 cuboctahedra.
DOI: 10.17188/1205225
title: Materials Data on ThSn2 by Materials Project

description: ThSn2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Th–Sn bond distances ranging from 3.27–3.58 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Th and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.04 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.19 Å.
DOI: 10.17188/1205226
title: Materials Data on Th5Sn3 by Materials Project

description: Th5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Th–Sn bond lengths are 3.34 Å. In the second Th site, Th is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Th–Sn bond distances ranging from 3.22–3.48 Å. Sn is bonded in a 9-coordinate geometry to nine Th atoms.
DOI: 10.17188/1205227
title: Materials Data on Th5Sn4 by Materials Project

description: Th5Sn4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing ThSn7 pentagonal bipyramids. There are a spread of Th–Sn bond distances ranging from 3.17–3.44 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Th–Sn bond lengths are 3.45 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Th atoms. In the second Sn site, Sn is bonded to six equivalent Th atoms to form distorted face-sharing SnTh6 octahedra.
DOI: 10.17188/1205228
title: Materials Data on Ti2Sn by Materials Project

description: Ti2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six equivalent Ti and five equivalent Sn atoms to form a mixture of face and corner-sharing TiTi6Sn5 trigonal bipyramids. All Ti–Ti bond lengths are 3.09 Å. There are three shorter (2.74 Å) and two longer (2.82 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.82 Å. All Ti–Sn bond lengths are 3.09 Å. Sn is bonded in a 5-coordinate geometry to eleven Ti atoms.
DOI: 10.17188/1205229
title: Materials Data on Zr3Sn by Materials Project

description: Zr3Sn crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to two equivalent Zr and four equivalent Sn atoms. Both Zr–Zr bond lengths are 2.83 Å. All Zr–Sn bond lengths are 3.16 Å. Sn is bonded to twelve equivalent Zr atoms to form a mixture of face and edge-sharing SnZr12 cuboctahedra.
DOI: 10.17188/1205230
title: Materials Data on SrTl2 by Materials Project

description: SrTl2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent Tl atoms. There are six shorter (3.46 Å) and six longer (3.93 Å) Sr–Tl bond lengths. Tl is bonded in a 10-coordinate geometry to six equivalent Sr and four equivalent Tl atoms. There are three shorter (3.12 Å) and one longer (3.39 Å) Tl–Tl bond lengths.
DOI: 10.17188/1205231
title: Materials Data on TbTl by Materials Project

description: TbTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tb–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1205232
title: Materials Data on Tb5Tl3 by Materials Project

description: Tb5Tl3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Tl atoms. All Tb–Tl bond lengths are 3.23 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to five equivalent Tl atoms. There are a spread of Tb–Tl bond distances ranging from 3.18–3.67 Å. Tl is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1205233
title: Materials Data on LaBRh3 by Materials Project

description: LaRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent Rh atoms to form LaRh12 cuboctahedra that share corners with twelve equivalent LaRh12 cuboctahedra, faces with six equivalent LaRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All La–Rh bond lengths are 3.03 Å. Rh is bonded to four equivalent La and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.15 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 LaRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1205234
title: Materials Data on Tb2Zn17 by Materials Project

description: Tb2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.09–3.40 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.14–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three Tb and nine Zn atoms to form distorted ZnTb3Zn9 cuboctahedra that share corners with twenty-three ZnTb2Zn10 cuboctahedra, edges with ten ZnTb2Zn10 cuboctahedra, and faces with twenty ZnTb3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.88 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Tb and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.97 Å. In the third Zn site, Zn is bonded to two equivalent Tb and ten Zn atoms to form ZnTb2Zn10 cuboctahedra that share corners with twenty-two ZnTb2Zn10 cuboctahedra, edges with ten ZnTb2Zn10 cuboctahedra, and faces with eighteen ZnTb3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.60 Å. In the fourth Zn site, Zn is bonded to two Tb and ten Zn atoms to form distorted ZnTb2Zn10 cuboctahedra that share corners with twenty-four ZnTb3Zn9 cuboctahedra, edges with five ZnTb2Zn10 cuboctahedra, and faces with twenty-one ZnTb3Zn9 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.73 Å) Zn–Zn bond lengths.
DOI: 10.17188/1205235
title: Materials Data on TiZn2 by Materials Project

description: Zn2Ti is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve Zn atoms. There are one shorter (2.99 Å) and three longer (3.13 Å) Ti–Ti bond lengths. There are a spread of Ti–Zn bond distances ranging from 2.95–2.99 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Ti and six equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnTi6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.54 Å. In the second Zn site, Zn is bonded to six equivalent Ti and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTi6Zn6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.62 Å) Zn–Zn bond lengths.
DOI: 10.17188/1205236
title: Materials Data on V4Zn5 by Materials Project

description: V4Zn5 is beta-prime cadmium gold-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded in a 8-coordinate geometry to four equivalent V and four equivalent Zn atoms. All V–V bond lengths are 2.53 Å. All V–Zn bond lengths are 2.69 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.67 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to four equivalent V and four Zn atoms. Both Zn–Zn bond lengths are 2.56 Å.
DOI: 10.17188/1205237
title: Materials Data on YZn3 by Materials Project

description: YZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.00–3.45 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Y and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.81 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Y and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.10 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Y and five Zn atoms.
DOI: 10.17188/1205238
title: Materials Data on YZn5 by Materials Project

description: YZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.07 Å) and twelve longer (3.40 Å) Y–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Y and eight Zn atoms to form a mixture of edge, face, and corner-sharing ZnY4Zn8 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.66 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Zn atoms.
DOI: 10.17188/1205239
title: Materials Data on YZn12 by Materials Project

description: YZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.16–3.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Y and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.88 Å. In the second Zn site, Zn is bonded to two equivalent Y and ten Zn atoms to form a mixture of edge, face, and corner-sharing ZnY2Zn10 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Y and nine Zn atoms. The Zn–Zn bond length is 2.59 Å.
DOI: 10.17188/1205240
title: Materials Data on ZrZn22 by Materials Project

description: ZrZn22 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are twelve shorter (3.03 Å) and four longer (3.07 Å) Zr–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form a mixture of edge, corner, and face-sharing ZnZn12 cuboctahedra. There are six shorter (2.51 Å) and six longer (2.84 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.97 Å. In the third Zn site, Zn is bonded to twelve Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.68–2.84 Å. In the fourth Zn site, Zn is bonded to one Zr and eleven Zn atoms to form a mixture of edge, corner, and face-sharing ZnZrZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.96 Å.
DOI: 10.17188/1205241
title: Materials Data on Ho2Ru2O7 by Materials Project

description: Ho2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.21 Å) and six longer (2.45 Å) Ho–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing OHo2Ru2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra.
DOI: 10.17188/1205242
title: Materials Data on Hg3SO6 by Materials Project

description: Hg3O2(SO4) crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.14–2.97 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Hg–O bond lengths are 2.11 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.88 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom.
DOI: 10.17188/1205243
title: Materials Data on Ba4Bi3 by Materials Project

description: Ba4Bi3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ba is bonded to six equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.59 Å) and three longer (3.86 Å) Ba–Bi bond lengths. Bi is bonded to eight equivalent Ba atoms to form a mixture of distorted corner, edge, and face-sharing BiBa8 hexagonal bipyramids.
DOI: 10.17188/1205244
title: Materials Data on Sr4Bi3 by Materials Project

description: Sr4Bi3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sr is bonded to six equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.43 Å) and three longer (3.66 Å) Sr–Bi bond lengths. Bi is bonded to eight equivalent Sr atoms to form a mixture of distorted edge, face, and corner-sharing BiSr8 hexagonal bipyramids.
DOI: 10.17188/1205247
title: Materials Data on Ce2B2Ir5 by Materials Project

description: Ce2Ir5B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce and twelve Ir atoms. The Ce–Ce bond length is 3.20 Å. There are a spread of Ce–Ir bond distances ranging from 3.15–3.28 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to two Ce, twelve Ir, and six B atoms. The Ce–Ce bond length is 3.26 Å. There are six shorter (3.10 Å) and six longer (3.20 Å) Ce–Ir bond lengths. All Ce–B bond lengths are 3.18 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to five Ce, one Ir, and two B atoms. The Ir–Ir bond length is 2.74 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four B atoms. There are two shorter (2.23 Å) and two longer (2.25 Å) Ir–B bond lengths. In the third Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form edge-sharing IrCe6Ir6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Ir atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Ir atoms.
DOI: 10.17188/1205248
title: Materials Data on ThAg2 by Materials Project

description: ThAg2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded to twelve equivalent Ag atoms to form a mixture of distorted edge and face-sharing ThAg12 cuboctahedra. All Th–Ag bond lengths are 3.29 Å. Ag is bonded in a 11-coordinate geometry to six equivalent Th and five equivalent Ag atoms. There are three shorter (2.83 Å) and two longer (3.36 Å) Ag–Ag bond lengths.
DOI: 10.17188/1205249
title: Materials Data on TaBiO4 by Materials Project

description: BiTaO4 is Brookite-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.91–2.13 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Bi3+ atom.
DOI: 10.17188/1205250
title: Materials Data on Er2Ru2O7 by Materials Project

description: Er2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.20 Å) and six longer (2.45 Å) Er–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ru–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Er3+ atoms to form OEr4 tetrahedra that share corners with sixteen OEr4 tetrahedra and edges with six equivalent OEr2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Ru2 tetrahedra.
DOI: 10.17188/1205251
title: Materials Data on Ba3CrS5 by Materials Project

description: Ba3CrS5 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.84 Å. Cr4+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. All Cr–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five equivalent Ba2+ and two equivalent Cr4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms.