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DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are seven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the ninth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are seven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the ninth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one sulfanide;zinc molecule and one ZnS sheet oriented in the (0, 0, 1) direction. In the ZnS sheet, there are ten inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Zn–S bond lengths are 2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.38 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.39 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.37 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the ninth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.39 Å) Zn–S bond lengths. In the tenth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.40 Å) Zn–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eleventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmZn5 by Materials Project

SmZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.09 Å) and twelve longer (3.42 Å) Sm–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Sm and eight Zn atoms to form a mixture of edge, corner, and face-sharing ZnSm4Zn8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.67 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnGe by Materials Project

LiZnGe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to six Zn and six Ge atoms. There are three shorter (2.76 Å) and three longer (2.91 Å) Li–Zn bond lengths. There are three shorter (2.91 Å) and three longer (3.11 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Li–Ge bond lengths are 2.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Li and four Ge atoms. There are three shorter (2.56 Å) and one longer (2.77 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.47 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Li, three equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 11-coordinate geometry to six equivalent Li and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErZn5 by Materials Project

ErZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.05 Å) and twelve longer (3.38 Å) Er–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Er and eight Zn atoms to form a mixture of corner, edge, and face-sharing ZnEr4Zn8 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.64 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZnRh by Materials Project

LaRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to five Rh atoms. There are a spread of La–Rh bond distances ranging from 2.98–3.20 Å. In the second La site, La is bonded in a 5-coordinate geometry to five Rh and six Zn atoms. There are a spread of La–Rh bond distances ranging from 2.91–3.04 Å. There are a spread of La–Zn bond distances ranging from 3.29–3.36 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six La and three Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.79–2.90 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four La and five Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.65–2.76 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent La and four Rh atoms. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent La and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZnRh by Materials Project

PrRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to five Rh and six Zn atoms. There are a spread of Pr–Rh bond distances ranging from 2.90–3.01 Å. There are a spread of Pr–Zn bond distances ranging from 3.26–3.33 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to five Rh atoms. There are a spread of Pr–Rh bond distances ranging from 2.98–3.12 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four Pr and five Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.66–2.75 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Pr and three Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.78–2.87 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Pr and four Rh atoms. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Pr and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdZnRh by Materials Project

NdRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to five Rh atoms. There are four shorter (2.96 Å) and one longer (3.09 Å) Nd–Rh bond lengths. In the second Nd site, Nd is bonded in a 5-coordinate geometry to five Rh and six Zn atoms. There are a spread of Nd–Rh bond distances ranging from 2.89–3.00 Å. There are a spread of Nd–Zn bond distances ranging from 3.24–3.31 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four Nd and five Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.65–2.74 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Nd and three Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.76–2.84 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Nd and four Rh atoms. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Nd and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnRh by Materials Project

CeRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.84–3.12 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Rh and six Zn atoms. There are a spread of Ce–Rh bond distances ranging from 2.89–2.99 Å. There are a spread of Ce–Zn bond distances ranging from 3.17–3.29 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four Ce and five Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.63–2.73 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Ce and three Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.73–2.81 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Ce and four Rh atoms. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(ZnSn)2 by Materials Project

EuZn2Sn2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Eu is bonded in a 4-coordinate geometry to eight Zn and eight Sn atoms. There are a spread of Eu–Zn bond distances ranging from 3.44–3.77 Å. There are a spread of Eu–Sn bond distances ranging from 3.45–3.72 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Eu and five Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.59–2.83 Å. In the second Zn site, Zn is bonded to four equivalent Eu and four equivalent Sn atoms to form distorted ZnEu4Sn4 tetrahedra that share corners with twelve equivalent SnEu4Zn4 tetrahedra, edges with two equivalent SnEu4Zn4 tetrahedra, edges with four equivalent ZnEu4Sn4 tetrahedra, and faces with four equivalent ZnEu4Sn4 tetrahedra. There are a spread of Zn–Sn bond distances ranging from 2.74–2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Eu and five Zn atoms. In the second Sn site, Sn is bonded to four equivalent Eu and four equivalent Zn atoms to form distorted SnEu4Zn4 tetrahedra that share corners with twelve equivalent ZnEu4Sn4 tetrahedra, edges with two equivalent ZnEu4Sn4 tetrahedra, edges with four equivalent SnEu4Zn4 tetrahedra, and faces with four equivalent SnEu4Zn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZn13 by Materials Project

BaZn13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to twenty-four equivalent Zn atoms. All Ba–Zn bond lengths are 3.60 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ba and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.97 Å. In the second Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn13 by Materials Project

CaZn13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to twenty-four equivalent Zn atoms. All Ca–Zn bond lengths are 3.55 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.96 Å. In the second Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZn13 by Materials Project

SrZn13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to twenty-four equivalent Zn atoms. All Sr–Zn bond lengths are 3.57 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Sr and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.96 Å. In the second Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Zn3C by Materials Project

Ti3Zn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent C atoms. There are two shorter (2.71 Å) and four longer (3.02 Å) Ti–Zn bond lengths. Both Ti–C bond lengths are 2.15 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Ti and six Zn atoms to form distorted ZnTi6Zn6 cuboctahedra that share corners with nine ZnTi6Zn6 cuboctahedra, corners with three equivalent CTi6 octahedra, faces with thirteen ZnTi6Zn6 cuboctahedra, and faces with three equivalent CTi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.52 Å) and three longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Ti and six equivalent Zn atoms to form ZnTi6Zn6 cuboctahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, edges with six equivalent CTi6 octahedra, and faces with fourteen ZnTi6Zn6 cuboctahedra. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, corners with six equivalent CTi6 octahedra, edges with six equivalent ZnTi6Zn6 cuboctahedra, and faces with six equivalent ZnTi6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 36°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Zn3C by Materials Project

Zr3Zn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent C atoms. There are a spread of Zr–Zn bond distances ranging from 2.95–3.16 Å. Both Zr–C bond lengths are 2.31 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Zr and six Zn atoms to form distorted ZnZr6Zn6 cuboctahedra that share corners with nine ZnZr6Zn6 cuboctahedra, corners with three equivalent CZr6 octahedra, faces with thirteen ZnZr6Zn6 cuboctahedra, and faces with three equivalent CZr6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.64 Å) and three longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Zr and six equivalent Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, edges with six equivalent CZr6 octahedra, and faces with fourteen ZnZr6Zn6 cuboctahedra. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent ZnZr6Zn6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with six equivalent ZnZr6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Zn3N by Materials Project

Nb3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a bent 150 degrees geometry to six Zn and two equivalent N atoms. There are a spread of Nb–Zn bond distances ranging from 2.79–3.09 Å. Both Nb–N bond lengths are 2.18 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Nb and six Zn atoms to form distorted ZnNb6Zn6 cuboctahedra that share corners with nine ZnNb6Zn6 cuboctahedra, corners with three equivalent NNb6 octahedra, faces with thirteen ZnNb6Zn6 cuboctahedra, and faces with three equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.53 Å) and three longer (2.73 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Nb and six equivalent Zn atoms to form ZnNb6Zn6 cuboctahedra that share corners with six equivalent ZnNb6Zn6 cuboctahedra, edges with six equivalent NNb6 octahedra, and faces with fourteen ZnNb6Zn6 cuboctahedra. N is bonded to six equivalent Nb atoms to form NNb6 octahedra that share corners with six equivalent ZnNb6Zn6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with six equivalent ZnNb6Zn6 cuboctahedra, and faces with six equivalent ZnNb6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 35°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Zn3C by Materials Project

Hf3Zn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent C atoms. There are two shorter (2.89 Å) and four longer (3.12 Å) Hf–Zn bond lengths. Both Hf–C bond lengths are 2.27 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Hf and six Zn atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with nine ZnHf6Zn6 cuboctahedra, corners with three equivalent CHf6 octahedra, faces with thirteen ZnHf6Zn6 cuboctahedra, and faces with three equivalent CHf6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.61 Å) and three longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, edges with six equivalent CHf6 octahedra, and faces with fourteen ZnHf6Zn6 cuboctahedra. C is bonded to six equivalent Hf atoms to form CHf6 octahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, corners with six equivalent CHf6 octahedra, edges with six equivalent ZnHf6Zn6 cuboctahedra, and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 39°.

36 MATERIALS SCIENCE↗