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DOE OSTI2020

Materials Data on MnP4 by Materials Project

MnP4 is Sylvanite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.34 Å. There are four inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are a spread of P–P bond distances ranging from 2.19–2.27 Å. In the second P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) P–P bond lengths. In the third P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms. The P–P bond length is 2.25 Å. In the fourth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnP4 by Materials Project

MnP4 is Sylvanite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.37 Å. In the third Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.21–2.33 Å. There are twelve inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are a spread of P–P bond distances ranging from 2.21–2.25 Å. In the second P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. Both P–P bond lengths are 2.25 Å. In the third P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are a spread of P–P bond distances ranging from 2.19–2.27 Å. In the fourth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms. Both P–P bond lengths are 2.25 Å. In the fifth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths. In the sixth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. In the seventh P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are one shorter (2.19 Å) and one longer (2.26 Å) P–P bond lengths. In the eighth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. The P–P bond length is 2.24 Å. In the ninth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to two Mn2+ and two P+0.50- atoms. In the tenth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms. In the eleventh P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. The P–P bond length is 2.27 Å. In the twelfth P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Mn12P7 by Materials Project

Lu2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent P atoms. All Lu–P bond lengths are 2.81 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent P atoms. All Lu–P bond lengths are 2.82 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form distorted MnP4 tetrahedra that share corners with two equivalent MnP5 square pyramids, corners with twelve MnP4 tetrahedra, edges with two equivalent MnP5 square pyramids, and edges with three MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.29–2.36 Å. In the second Mn site, Mn is bonded to four P atoms to form distorted MnP4 tetrahedra that share corners with two equivalent MnP5 square pyramids, corners with ten MnP4 tetrahedra, edges with four equivalent MnP5 square pyramids, and edges with three MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.29 Å. In the third Mn site, Mn is bonded to four P atoms to form MnP4 tetrahedra that share corners with four equivalent MnP5 square pyramids, corners with ten MnP4 tetrahedra, an edgeedge with one MnP5 square pyramid, and edges with four MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the fourth Mn site, Mn is bonded to five P atoms to form distorted MnP5 square pyramids that share corners with four equivalent MnP5 square pyramids, corners with eight MnP4 tetrahedra, edges with four equivalent MnP5 square pyramids, and edges with seven MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.43–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Mn12P7 by Materials Project

Sm2Mn12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six P atoms. All Sm–P bond lengths are 2.89 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to six P atoms. All Sm–P bond lengths are 2.88 Å. There are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Mn–P bond lengths. In the third Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Mn–P bond lengths. In the fourth Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.29 Å. In the fifth Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.29 Å. In the sixth Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.29 Å) Mn–P bond lengths. In the seventh Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.32–2.37 Å. In the eighth Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.32–2.37 Å. In the ninth Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.32–2.37 Å. In the tenth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.56 Å. In the eleventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.56 Å. In the twelfth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.56 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the fourth P site, P is bonded in a 3-coordinate geometry to nine Mn atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Mn12P7 by Materials Project

Tm2Mn12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six P atoms. All Tm–P bond lengths are 2.82 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six P atoms. All Tm–P bond lengths are 2.83 Å. There are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.36 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.36 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.36 Å. In the fourth Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the fifth Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the sixth Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the seventh Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the eighth Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the ninth Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the tenth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.56 Å. In the eleventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.56 Å. In the twelfth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.56 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(MnP)2 by Materials Project

EuMn2P2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent P3- atoms to form EuP6 octahedra that share corners with twelve equivalent MnP4 tetrahedra, edges with six equivalent EuP6 octahedra, and edges with six equivalent MnP4 tetrahedra. All Eu–P bond lengths are 2.95 Å. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent MnP4 tetrahedra, edges with three equivalent EuP6 octahedra, and edges with three equivalent MnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are one shorter (2.21 Å) and three longer (2.26 Å) Mn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Eu2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnP by Materials Project

LiMnP is Fluorite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with twelve equivalent MnP4 tetrahedra, edges with two equivalent MnP4 tetrahedra, and edges with four equivalent LiP4 tetrahedra. All Li–P bond lengths are 2.51 Å. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra, corners with twelve equivalent LiP4 tetrahedra, edges with two equivalent LiP4 tetrahedra, and edges with four equivalent MnP4 tetrahedra. All Mn–P bond lengths are 2.28 Å. P3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(MnP)2 by Materials Project

SrMn2P2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent P3- atoms to form distorted SrP6 octahedra that share corners with twelve equivalent MnP4 tetrahedra, edges with six equivalent SrP6 octahedra, and edges with six equivalent MnP4 tetrahedra. All Sr–P bond lengths are 3.06 Å. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with six equivalent SrP6 octahedra, corners with six equivalent MnP4 tetrahedra, edges with three equivalent SrP6 octahedra, and edges with three equivalent MnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are one shorter (2.27 Å) and three longer (2.32 Å) Mn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Sr2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca(MnP)2 by Materials Project

Ca(MnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form CaP6 octahedra that share corners with twelve equivalent MnP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent MnP4 tetrahedra. All Ca–P bond lengths are 2.91 Å. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent MnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent MnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are one shorter (2.27 Å) and three longer (2.30 Å) Mn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiMnP by Materials Project

LiMnP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent P3- atoms to form distorted LiP5 trigonal bipyramids that share corners with twelve equivalent MnP4 tetrahedra, corners with four equivalent LiP5 trigonal bipyramids, edges with four equivalent MnP4 tetrahedra, and edges with eight equivalent LiP5 trigonal bipyramids. There are one shorter (2.59 Å) and four longer (2.68 Å) Li–P bond lengths. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra, corners with twelve equivalent LiP5 trigonal bipyramids, edges with four equivalent MnP4 tetrahedra, and edges with four equivalent LiP5 trigonal bipyramids. All Mn–P bond lengths are 2.30 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbMnCuP2 by Materials Project

YbMnCuP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Yb3+ is bonded to six P3- atoms to form YbP6 octahedra that share corners with six equivalent MnP4 tetrahedra, corners with six equivalent CuP4 tetrahedra, edges with six equivalent YbP6 octahedra, edges with three equivalent MnP4 tetrahedra, and edges with three equivalent CuP4 tetrahedra. There are three shorter (2.84 Å) and three longer (2.92 Å) Yb–P bond lengths. Mn2+ is bonded to four P3- atoms to form MnP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent MnP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are one shorter (2.26 Å) and three longer (2.35 Å) Mn–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent MnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent Yb3+, three equivalent Mn2+, and one Cu1+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent Yb3+, one Mn2+, and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on UMn5P3 by Materials Project

UMn5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to six P atoms. There are a spread of U–P bond distances ranging from 2.82–2.88 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.24–2.36 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.37 Å. In the fourth Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.27 Å) Mn–P bond lengths. In the fifth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.39–2.56 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Mn12P7 by Materials Project

U2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to six equivalent P atoms. All U–P bond lengths are 2.87 Å. In the second U site, U is bonded in a 12-coordinate geometry to six equivalent P atoms. All U–P bond lengths are 2.87 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.27 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.29–2.33 Å. In the third Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.39–2.57 Å. In the fourth Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.35 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to nine Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Mn12P7 by Materials Project

Er2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent P atoms. All Er–P bond lengths are 2.83 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent P atoms. All Er–P bond lengths are 2.83 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.36 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.34 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.57 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Mn atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Mn12P7 by Materials Project

Th2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to six equivalent P atoms. All Th–P bond lengths are 2.94 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent P atoms. All Th–P bond lengths are 2.93 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.35–2.39 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.21–2.30 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.33–2.39 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.39–2.59 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Mn atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Mn12P7 by Materials Project

Tb2Mn12P7 crystallizes in the hexagonal P-6 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 P atoms. All Tb–P bond lengths are 2.85 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent P atoms. All Tb–P bond lengths are 2.86 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.33–2.39 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.35 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.57 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Mn atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MnGeP2 by Materials Project

MnGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Mn–P bond lengths are 2.30 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent MnP4 tetrahedra. All Ge–P bond lengths are 2.40 Å. P3- is bonded to two equivalent Mn2+ and two equivalent Ge4+ atoms to form corner-sharing PMn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Mn12P7 by Materials Project

Yb2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent P atoms. All Yb–P bond lengths are 2.80 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent P atoms. All Yb–P bond lengths are 2.83 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.38 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.25–2.32 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.35 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.44–2.56 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.

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