DOI: 10.17188/1654274
title: Materials Data on Tb3Ni7P5 by Materials Project

description: Tb3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.06 Å. There are two shorter (2.87 Å) and four longer (2.95 Å) Tb–P bond lengths. In the second Tb site, Tb is bonded in a 2-coordinate geometry to nine Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.05 Å. There are two shorter (2.87 Å) and four longer (2.95 Å) Tb–P bond lengths. In the third Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.93–3.08 Å. There are a spread of Tb–P bond distances ranging from 2.89–2.95 Å. In the fourth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.08 Å. There are two shorter (2.89 Å) and four longer (2.94 Å) Tb–P bond lengths. In the fifth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.07 Å. There are two shorter (2.94 Å) and four longer (2.95 Å) Tb–P bond lengths. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.07 Å. There are two shorter (2.93 Å) and four longer (2.95 Å) Tb–P bond lengths. In the seventh Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.91–2.97 Å. In the eighth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.08 Å. There are a spread of Tb–P bond distances ranging from 2.90–2.97 Å. In the ninth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. In the tenth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.05 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. In the eleventh Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.94–3.07 Å. There are a spread of Tb–P bond distances ranging from 2.90–2.97 Å. In the twelfth Tb site, Tb is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Tb–Ni bond distances ranging from 2.95–3.05 Å. There are four shorter (2.91 Å) and two longer (2.97 Å) Tb–P bond lengths. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the second Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.33 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the sixth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the seventh Ni site, Ni is bonded to three Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb3P4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded to three Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb3P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.32 Å. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the tenth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are two shorter (2.25 Å) and two longer (2.38 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.33 Å. In the twelfth Ni site, Ni is bonded in a 4-coordinate geometry to three Tb and four P atoms. There are two shorter (2.25 Å) and two longer (2.35 Å) Ni–P bond lengths. In the thirteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the fifteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the sixteenth Ni site, Ni is bonded in a 3-coordinate geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the seventeenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Tb and three P atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Ni–P bond lengths. In the nineteenth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.36 Å. In the twentieth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the twenty-first Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-second Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the twenty-third Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.35 Å. In the twenty-fourth Ni site, Ni is bonded to four Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiTb4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.34 Å. In the twenty-fifth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Tb and three P atoms. There are one shorter (2.16 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twenty-eighth Ni site, Ni is bonded in a 3-coordinate geometry to one Tb and three P atoms. There are one shorter (2.17 Å) and two longer (2.30 Å) Ni–P bond lengths. There are twenty inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Tb and three Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the ninth P site, P is bonded in a 6-coordinate geometry to two equivalent Tb and six Ni atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the eleventh P site, P is bonded in a 6-coordinate geometry to two equivalent Tb and six Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Ni atoms. In the thirteenth P site, P is bonded in a 7-coordinate geometry to two equivalent Tb and five Ni atoms. In the fourteenth P site, P is bonded in a 7-coordinate geometry to two equivalent Tb and five Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the seventeenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the eighteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the nineteenth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms. In the twentieth P site, P is bonded in a 9-coordinate geometry to four Tb and five Ni atoms.