cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204396
title: Materials Data on ThB2C by Materials Project

description: ThB2C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 3-coordinate geometry to three equivalent C4- atoms. All Th–C bond lengths are 2.58 Å. In the second Th4+ site, Th4+ is bonded to six equivalent C4- atoms to form distorted corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.72 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded in a distorted linear geometry to four Th4+ and two equivalent B atoms.
DOI: 10.17188/1204397
title: Materials Data on Cs3Sb5O14 by Materials Project

description: Cs3Sb5O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.73 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.75–3.63 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.14 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share corners with five SbO6 octahedra and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Sb–O bond distances ranging from 1.92–2.22 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three equivalent SbO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–O bond distances ranging from 1.96–2.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sb5+ atoms.
DOI: 10.17188/1204398
title: Materials Data on Nd2P3Au by Materials Project

description: Nd2AuP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Nd–P bond distances ranging from 2.86–3.34 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Nd–P bond distances ranging from 2.88–3.05 Å. Au3+ is bonded to four P3- atoms to form AuP4 tetrahedra that share corners with two equivalent PNd5P octahedra and corners with four equivalent AuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Au–P bond distances ranging from 2.49–2.76 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Nd3+ and two equivalent Au3+ atoms to form PNd4Au2 octahedra that share corners with five equivalent PNd5P octahedra and edges with seven PNd4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–65°. In the second P3- site, P3- is bonded to five Nd3+ and one P3- atom to form distorted PNd5P octahedra that share corners with five equivalent PNd4Au2 octahedra, corners with two equivalent AuP4 tetrahedra, and edges with seven PNd4Au2 octahedra. The corner-sharing octahedra tilt angles range from 20–65°. The P–P bond length is 2.20 Å. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Nd3+, two equivalent Au3+, and one P3- atom.
DOI: 10.17188/1204406
title: Materials Data on SrN by Materials Project

description: SrN crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven N2- atoms to form a mixture of distorted edge and face-sharing SrN7 pentagonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.62–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a rectangular see-saw-like geometry to four N2- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.65 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a 6-coordinate geometry to five Sr2+ and one N2- atom. The N–N bond length is 1.23 Å. In the second N2- site, N2- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra.
DOI: 10.17188/1204407
title: Materials Data on RbLi7Ge8 by Materials Project

description: RbLi7Ge8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to six Li and seven Ge atoms. There are three shorter (3.58 Å) and three longer (3.90 Å) Rb–Li bond lengths. There are one shorter (3.74 Å) and six longer (3.87 Å) Rb–Ge bond lengths. In the second Rb site, Rb is bonded in a 12-coordinate geometry to six Li and twelve Ge atoms. There are three shorter (3.56 Å) and three longer (3.63 Å) Rb–Li bond lengths. There are a spread of Rb–Ge bond distances ranging from 3.67–3.75 Å. There are six inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Rb and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.69 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to two Rb and five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.64–3.12 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to one Rb and six Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.77–2.87 Å. In the fourth Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. The Li–Li bond length is 3.01 Å. There are a spread of Li–Ge bond distances ranging from 2.85–3.07 Å. In the fifth Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. The Li–Li bond length is 3.01 Å. There are six shorter (2.91 Å) and three longer (3.04 Å) Li–Ge bond lengths. In the sixth Li site, Li is bonded in a 12-coordinate geometry to four Li and twelve Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.99–3.10 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Rb, six Li, and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Rb, five Li, and three Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 11-coordinate geometry to one Rb, seven Li, and three Ge atoms. There are one shorter (2.55 Å) and two longer (2.66 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two Rb, five Li, and three Ge atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Li and three Ge atoms. Both Ge–Ge bond lengths are 2.69 Å.
DOI: 10.17188/1204408
title: Materials Data on K3BS3 by Materials Project

description: K3BS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.31 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.61 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.27 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.83–1.85 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five K1+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five K1+ and one B3+ atom.
DOI: 10.17188/1204409
title: Materials Data on Na3BS3 by Materials Project

description: Na3BS3 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 to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Na–S bond distances ranging from 2.82–3.07 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Na–S bond distances ranging from 2.79–3.30 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.84 Å) and one longer (1.86 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Na1+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Na1+ and one B3+ atom.
DOI: 10.17188/1204410
title: Materials Data on Rb3BS3 by Materials Project

description: Rb3BS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.32–3.61 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.51 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.43 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. All B–S bond lengths are 1.84 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Rb1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Rb1+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Rb1+ and one B3+ atom.
DOI: 10.17188/1204411
title: Materials Data on Sr5Al2F16 by Materials Project

description: Sr5Al2F16 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded to eight F1- atoms to form distorted SrF8 hexagonal bipyramids that share corners with two equivalent AlF6 octahedra and edges with two equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sr–F bond distances ranging from 2.50–2.62 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent SrF8 hexagonal bipyramids and edges with two equivalent SrF8 hexagonal bipyramids. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of distorted edge and corner-sharing FSr4 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom.
DOI: 10.17188/1204412
title: Materials Data on Nb3B3C by Materials Project

description: Nb3B3C crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to twelve B1- atoms to form NbB12 cuboctahedra that share corners with two equivalent NbBC5 square pyramids, edges with eight equivalent NbB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. There are a spread of Nb–B bond distances ranging from 2.43–2.50 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to one B1- and five equivalent C4- atoms to form distorted NbBC5 square pyramids that share corners with two equivalent NbB12 cuboctahedra, corners with four equivalent NbBC5 square pyramids, and edges with eight equivalent NbBC5 square pyramids. The Nb–B bond length is 2.90 Å. There are one shorter (2.17 Å) and four longer (2.27 Å) Nb–C bond lengths. In the third Nb+2.33+ site, Nb+2.33+ is bonded in a 1-coordinate geometry to six B1- and one C4- atom. There are two shorter (2.36 Å) and four longer (2.39 Å) Nb–B bond lengths. The Nb–C bond length is 2.15 Å. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to six equivalent Nb+2.33+ and three B1- atoms. There is two shorter (1.81 Å) and one longer (1.84 Å) B–B bond length. In the second B1- site, B1- is bonded in a 9-coordinate geometry to seven Nb+2.33+ and two equivalent B1- atoms. Both B–B bond lengths are 1.84 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to six Nb+2.33+ and three B1- atoms. C4- is bonded to six Nb+2.33+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1204413
title: Materials Data on BaTiO3 by Materials Project

description: BaTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Ba–O bond lengths are 2.85 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1204414
title: Materials Data on Nb4B3C2 by Materials Project

description: Nb4B3C2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Nb+2.75+ sites. In the first Nb+2.75+ site, Nb+2.75+ is bonded to twelve B1- atoms to form NbB12 cuboctahedra that share corners with two equivalent NbBC5 square pyramids, edges with eight equivalent NbB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. There are a spread of Nb–B bond distances ranging from 2.43–2.49 Å. In the second Nb+2.75+ site, Nb+2.75+ is bonded in a 1-coordinate geometry to six B1- and one C4- atom. There are two shorter (2.36 Å) and four longer (2.39 Å) Nb–B bond lengths. The Nb–C bond length is 2.13 Å. In the third Nb+2.75+ site, Nb+2.75+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with four equivalent NbC6 octahedra, a cornercorner with one NbBC5 square pyramid, edges with eight equivalent NbC6 octahedra, and edges with four equivalent NbBC5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Nb–C bond distances ranging from 2.19–2.29 Å. In the fourth Nb+2.75+ site, Nb+2.75+ is bonded to one B1- and five C4- atoms to form NbBC5 square pyramids that share corners with two equivalent NbB12 cuboctahedra, a cornercorner with one NbC6 octahedra, corners with four equivalent NbBC5 square pyramids, edges with four equivalent NbC6 octahedra, and edges with four equivalent NbBC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Nb–B bond length is 2.91 Å. There are one shorter (2.20 Å) and four longer (2.27 Å) Nb–C bond lengths. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to seven Nb+2.75+ and two equivalent B1- atoms. Both B–B bond lengths are 1.84 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to six Nb+2.75+ and three B1- atoms. The B–B bond length is 1.84 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to six equivalent Nb+2.75+ and three B1- atoms. Both B–B bond lengths are 1.81 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.75+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six Nb+2.75+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1204415
title: Materials Data on Nb7(BC)4 by Materials Project

description: Nb(Nb3C2)2(B)4 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two niobium molecules; two B ribbons oriented in the (1, 0, 0) direction; and two Nb3C2 sheets oriented in the (0, 0, 1) direction. In each B ribbon, there are two inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to three B atoms. There is two shorter (1.83 Å) and one longer (1.85 Å) B–B bond length. In the second B site, B is bonded in a 2-coordinate geometry to two equivalent B atoms. In each Nb3C2 sheet, there are three inequivalent Nb+2.29+ sites. In the first Nb+2.29+ site, Nb+2.29+ is bonded in a single-bond geometry to one C4- atom. The Nb–C bond length is 2.14 Å. In the second Nb+2.29+ site, Nb+2.29+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with four equivalent NbC6 octahedra, a cornercorner with one NbC5 square pyramid, edges with eight equivalent NbC6 octahedra, and edges with four equivalent NbC5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–C bond distances ranging from 2.19–2.29 Å. In the third Nb+2.29+ site, Nb+2.29+ is bonded to five C4- atoms to form NbC5 square pyramids that share a cornercorner with one NbC6 octahedra, corners with four equivalent NbC5 square pyramids, edges with four equivalent NbC6 octahedra, and edges with four equivalent NbC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.20 Å) and four longer (2.26 Å) Nb–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.29+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to six Nb+2.29+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1204416
title: Materials Data on Nb7(B2C)3 by Materials Project

description: Nb7(B2C)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Nb+2.57+ sites. In the first Nb+2.57+ site, Nb+2.57+ is bonded to twelve B1- atoms to form NbB12 cuboctahedra that share corners with two equivalent NbBC5 square pyramids, edges with eight equivalent NbB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. There are a spread of Nb–B bond distances ranging from 2.43–2.51 Å. In the second Nb+2.57+ site, Nb+2.57+ is bonded to one B1- and five C4- atoms to form distorted NbBC5 square pyramids that share corners with two equivalent NbB12 cuboctahedra, corners with five equivalent NbBC5 square pyramids, edges with four equivalent NbC6 octahedra, and edges with four equivalent NbBC5 square pyramids. The Nb–B bond length is 2.85 Å. There are one shorter (2.24 Å) and four longer (2.27 Å) Nb–C bond lengths. In the third Nb+2.57+ site, Nb+2.57+ is bonded in a 1-coordinate geometry to six B1- and one C4- atom. There are two shorter (2.36 Å) and four longer (2.38 Å) Nb–B bond lengths. The Nb–C bond length is 2.15 Å. In the fourth Nb+2.57+ site, Nb+2.57+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with four equivalent NbC6 octahedra, edges with four equivalent NbC6 octahedra, and edges with eight equivalent NbBC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.21 Å) and four longer (2.27 Å) Nb–C bond lengths. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to seven Nb+2.57+ and two equivalent B1- atoms. Both B–B bond lengths are 1.85 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to six equivalent Nb+2.57+ and three B1- atoms. There is two shorter (1.81 Å) and one longer (1.83 Å) B–B bond length. In the third B1- site, B1- is bonded in a 9-coordinate geometry to six Nb+2.57+ and three B1- atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+2.57+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to six Nb+2.57+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1204417
title: Materials Data on Cs6Cl4O by Materials Project

description: Cs6OCl4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to one O2- and five Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing CsCl5O octahedra. The corner-sharing octahedra tilt angles range from 0–64°. The Cs–O bond length is 2.89 Å. There are a spread of Cs–Cl bond distances ranging from 3.47–3.87 Å. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight equivalent Cs1+ atoms.